vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.25 15:48:45 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Structure_opt_6FDABAPP_6 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.73 0.72 0.75 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 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 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 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 F 08Apr2002 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 N 08Apr2002 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 4 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) POSCAR: Structure_opt_6FDABAPP_6 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 0.869 0.381 0.015- 2 1.35 4 1.42 121 1.44 8 1.57 2 0.889 0.319 0.971- 1 1.35 3 1.38 7 1.57 3 0.844 0.295 0.909- 259 1.09 2 1.38 6 1.45 92 1.53 91 1.56 95 1.71 4 0.801 0.426 1.000- 260 1.08 1 1.42 5 1.42 121 1.73 120 1.81 5 0.751 0.402 0.938- 261 1.09 4 1.42 6 1.43 97 1.49 6 0.774 0.337 0.891- 5 1.43 3 1.45 92 1.49 96 1.55 9 1.58 95 1.60 97 1.76 7 0.965 0.282 0.004- 435 1.50 472 1.51 2 1.57 8 0.931 0.393 0.081- 121 1.48 472 1.49 436 1.51 1 1.57 446 1.71 9 0.723 0.312 0.818- 460 1.47 459 1.50 95 1.57 10 1.57 6 1.58 92 1.76 89 1.83 96 1.85 10 0.725 0.221 0.809- 11 1.42 13 1.45 89 1.50 9 1.57 92 1.60 11 0.798 0.183 0.805- 262 1.08 12 1.35 10 1.42 12 0.799 0.104 0.807- 11 1.35 15 1.37 16 1.53 13 0.655 0.176 0.809- 263 1.09 14 1.42 10 1.45 89 1.79 14 0.659 0.093 0.810- 264 1.09 15 1.38 13 1.42 15 0.733 0.060 0.811- 12 1.37 14 1.38 17 1.54 16 0.871 0.051 0.807- 265 1.09 471 1.49 12 1.53 17 0.754 0.973 0.815- 266 1.09 471 1.50 15 1.54 477 1.79 18 0.890 0.897 0.811- 21 1.38 19 1.40 471 1.49 19 0.971 0.903 0.813- 268 1.09 20 1.39 18 1.40 20 0.016 0.836 0.813- 267 1.09 19 1.39 23 1.40 21 0.854 0.826 0.809- 269 1.08 18 1.38 22 1.38 22 0.899 0.759 0.806- 270 1.07 21 1.38 23 1.40 23 0.980 0.763 0.810- 22 1.40 20 1.40 437 1.49 24 0.082 0.692 0.743- 27 1.39 25 1.40 437 1.49 25 0.159 0.716 0.754- 272 1.09 26 1.40 24 1.40 26 0.211 0.718 0.692- 271 1.08 25 1.40 29 1.41 27 0.057 0.670 0.669- 273 1.10 24 1.39 28 1.40 28 0.108 0.672 0.606- 274 1.09 27 1.40 29 1.42 29 0.187 0.697 0.617- 26 1.41 28 1.42 30 1.62 257 1.83 30 0.245 0.698 0.542- 42 1.55 41 1.58 29 1.62 31 1.68 241 1.79 31 0.311 0.771 0.543- 32 1.40 33 1.47 220 1.47 219 1.56 30 1.68 244 1.78 241 1.78 32 0.382 0.757 0.581- 275 1.08 31 1.40 221 1.78 220 1.78 33 0.301 0.847 0.507- 276 1.06 34 1.42 219 1.43 243 1.47 31 1.47 244 1.51 216 1.83 34 0.360 0.905 0.513- 277 1.10 35 1.40 33 1.42 216 1.74 35 0.430 0.889 0.552- 34 1.40 438 1.51 36 0.455 0.030 0.550- 39 1.43 37 1.43 438 1.50 37 0.414 0.049 0.480- 279 1.09 38 1.40 36 1.43 38 0.375 0.120 0.472- 278 1.09 37 1.40 43 1.51 39 0.462 0.084 0.613- 280 1.09 40 1.41 36 1.43 40 0.424 0.156 0.610- 281 1.09 39 1.41 43 1.51 41 0.193 0.697 0.466- 283 1.06 284 1.09 282 1.09 30 1.58 42 0.295 0.623 0.543- 287 1.09 285 1.09 286 1.09 30 1.55 43 0.378 0.178 0.538- 433 1.09 38 1.51 40 1.51 44 0.834 0.497 0.585- 45 1.38 47 1.38 51 1.56 45 0.821 0.575 0.598- 44 1.38 46 1.40 50 1.55 46 0.791 0.624 0.540- 288 1.09 45 1.40 49 1.42 47 0.820 0.462 0.513- 289 1.09 44 1.38 48 1.43 48 0.789 0.510 0.453- 290 1.09 47 1.43 49 1.44 49 0.773 0.591 0.467- 46 1.42 48 1.44 52 1.55 50 0.843 0.596 0.682- 439 1.50 474 1.52 45 1.55 51 0.864 0.458 0.661- 440 1.50 474 1.51 44 1.56 52 0.736 0.642 0.401- 462 1.49 461 1.49 53 1.53 49 1.55 53 0.776 0.721 0.396- 54 1.42 56 1.43 52 1.53 54 0.731 0.790 0.395- 291 1.09 55 1.38 53 1.42 55 0.769 0.860 0.384- 58 1.37 54 1.38 59 1.55 56 0.859 0.726 0.391- 292 1.09 57 1.41 53 1.43 57 0.895 0.800 0.381- 293 1.09 58 1.37 56 1.41 58 0.848 0.864 0.378- 55 1.37 57 1.37 60 1.53 59 0.733 0.943 0.376- 294 1.09 473 1.52 55 1.55 60 0.874 0.949 0.366- 295 1.08 473 1.50 58 1.53 61 0.799 0.087 0.356- 62 1.39 64 1.40 473 1.53 62 0.868 0.127 0.342- 297 1.09 61 1.39 63 1.39 63 0.867 0.208 0.334- 296 1.09 66 1.39 62 1.39 64 0.729 0.127 0.362- 298 1.09 61 1.40 65 1.41 65 0.728 0.209 0.354- 299 1.09 66 1.40 64 1.41 66 0.798 0.249 0.340- 63 1.39 65 1.40 441 1.50 67 0.721 0.367 0.310- 68 1.38 70 1.39 441 1.50 68 0.705 0.383 0.233- 301 1.08 67 1.38 69 1.40 69 0.634 0.416 0.212- 300 1.09 72 1.39 68 1.40 70 0.665 0.382 0.367- 302 1.08 67 1.39 71 1.40 71 0.595 0.417 0.347- 303 1.09 70 1.40 72 1.40 72 0.580 0.435 0.268- 69 1.39 71 1.40 73 1.53 73 0.503 0.474 0.245- 85 1.53 72 1.53 84 1.53 74 1.53 74 0.434 0.420 0.262- 76 1.39 75 1.40 73 1.53 75 0.365 0.428 0.219- 304 1.09 74 1.40 76 0.440 0.364 0.319- 305 1.09 77 1.39 74 1.39 77 0.376 0.316 0.335- 306 1.09 76 1.39 78 1.40 78 0.306 0.329 0.295- 77 1.40 442 1.49 79 0.182 0.289 0.237- 82 1.43 80 1.44 442 1.50 80 0.177 0.242 0.168- 308 1.09 81 1.41 79 1.44 81 0.117 0.253 0.113- 307 1.09 80 1.41 86 1.51 82 0.130 0.352 0.251- 309 1.09 83 1.40 79 1.43 83 0.069 0.368 0.199- 310 1.09 82 1.40 86 1.52 84 0.506 0.492 0.157- 312 1.09 311 1.09 313 1.09 73 1.53 85 0.493 0.550 0.290- 314 1.09 315 1.09 316 1.09 73 1.53 86 0.058 0.317 0.128- 81 1.51 83 1.52 472 1.52 87 0.699 0.164 0.004- 88 1.37 90 1.39 94 1.57 88 0.656 0.193 0.944- 87 1.37 89 1.37 93 1.56 89 0.687 0.238 0.886- 317 1.08 88 1.37 92 1.45 10 1.50 13 1.79 9 1.83 90 0.778 0.178 0.011- 318 1.09 87 1.39 91 1.41 91 0.816 0.219 0.951- 319 1.09 90 1.41 92 1.47 3 1.56 92 0.770 0.251 0.886- 89 1.45 91 1.47 6 1.49 3 1.53 10 1.60 95 1.66 9 1.76 93 0.569 0.167 0.953- 443 1.50 476 1.51 88 1.56 94 0.645 0.116 0.060- 476 1.50 444 1.50 87 1.57 128 1.74 95 0.814 0.300 0.815- 464 1.50 463 1.50 9 1.57 6 1.60 96 1.61 92 1.66 3 1.71 460 1.71 96 0.795 0.392 0.822- 97 1.40 99 1.48 6 1.55 95 1.61 460 1.64 9 1.85 97 0.818 0.430 0.890- 320 1.07 98 1.38 96 1.40 5 1.49 6 1.76 98 0.799 0.508 0.900- 101 1.37 97 1.38 102 1.55 99 0.755 0.437 0.761- 321 1.10 100 1.43 96 1.48 460 1.57 100 0.738 0.518 0.774- 322 1.09 101 1.39 99 1.43 101 0.763 0.550 0.844- 98 1.37 100 1.39 103 1.56 102 0.817 0.559 0.972- 323 1.09 475 1.50 123 1.50 98 1.55 103 0.754 0.637 0.872- 324 1.09 475 1.53 101 1.56 104 0.804 0.712 0.005- 105 1.40 107 1.40 475 1.54 105 0.847 0.702 0.074- 326 1.09 106 1.40 104 1.40 106 0.866 0.766 0.121- 325 1.09 109 1.39 105 1.40 107 0.774 0.786 0.986- 327 1.09 104 1.40 108 1.43 108 0.792 0.851 0.035- 328 1.09 109 1.43 107 1.43 109 0.842 0.841 0.100- 106 1.39 108 1.43 445 1.53 110 0.823 0.981 0.144- 111 1.39 113 1.40 445 1.50 111 0.798 0.008 0.073- 330 1.09 110 1.39 112 1.41 112 0.756 0.078 0.067- 329 1.07 111 1.41 115 1.45 113 0.808 0.024 0.212- 331 1.09 114 1.40 110 1.40 114 0.769 0.095 0.208- 332 1.09 113 1.40 115 1.40 115 0.743 0.124 0.136- 114 1.40 112 1.45 444 1.54 116 1.61 116 0.698 0.207 0.138- 127 1.53 128 1.56 117 1.57 115 1.61 117 0.752 0.276 0.111- 118 1.40 119 1.43 116 1.57 118 0.830 0.262 0.092- 333 1.09 117 1.40 119 0.720 0.353 0.110- 334 1.08 117 1.43 120 1.45 120 0.767 0.422 0.100- 335 1.09 121 1.41 119 1.45 4 1.81 121 0.848 0.416 0.089- 120 1.41 1 1.44 8 1.48 446 1.57 4 1.73 122 0.910 0.495 0.974- 123 1.43 125 1.45 446 1.56 123 0.898 0.571 0.941- 337 1.09 124 1.38 122 1.43 102 1.50 124 0.887 0.581 0.862- 336 1.07 123 1.38 129 1.50 125 0.927 0.429 0.924- 338 1.08 126 1.42 122 1.45 126 0.915 0.434 0.843- 339 1.09 125 1.42 129 1.52 127 0.677 0.222 0.224- 341 1.09 340 1.09 342 1.09 116 1.53 128 0.620 0.208 0.092- 343 1.07 345 1.09 344 1.09 116 1.56 94 1.74 129 0.890 0.512 0.808- 124 1.50 126 1.52 474 1.53 130 0.223 0.909 0.965- 133 1.34 131 1.37 137 1.46 131 0.302 0.912 0.975- 132 1.27 130 1.37 136 1.47 132 0.349 0.924 0.920- 346 1.07 131 1.27 135 1.37 133 0.189 0.926 0.897- 347 1.09 130 1.34 134 1.36 134 0.237 0.934 0.835- 348 1.09 133 1.36 135 1.42 135 0.319 0.925 0.846- 132 1.37 134 1.42 138 1.43 136 0.321 0.896 0.057- 478 1.45 131 1.47 447 1.51 450 1.76 137 0.185 0.887 0.038- 478 1.46 130 1.46 448 1.50 138 0.366 0.917 0.778- 135 1.43 466 1.46 465 1.51 139 1.63 139 0.457 0.895 0.796- 140 1.38 142 1.54 228 1.61 138 1.63 229 1.67 140 0.511 0.949 0.773- 349 1.08 141 1.34 139 1.38 141 0.585 0.926 0.767- 140 1.34 144 1.38 145 1.51 142 0.486 0.816 0.826- 350 1.10 143 1.36 228 1.44 229 1.47 139 1.54 143 0.562 0.797 0.817- 351 1.09 144 1.33 142 1.36 144 0.609 0.851 0.786- 143 1.33 141 1.38 146 1.48 145 0.654 0.972 0.737- 352 1.09 477 1.48 141 1.51 146 0.692 0.841 0.765- 353 1.09 144 1.48 477 1.48 147 0.796 0.928 0.703- 148 1.35 150 1.40 477 1.43 148 0.837 0.862 0.690- 355 1.09 149 1.32 147 1.35 149 0.907 0.865 0.658- 354 1.10 148 1.32 202 1.43 214 1.43 152 1.45 213 1.77 150 0.826 0.002 0.686- 356 1.09 151 1.39 147 1.40 151 0.901 0.008 0.656- 357 1.09 150 1.39 152 1.40 200 1.72 152 0.942 0.940 0.640- 151 1.40 149 1.45 214 1.51 201 1.53 202 1.53 449 1.55 200 1.81 153 0.036 0.993 0.535- 154 1.39 156 1.40 449 1.52 200 1.59 154 0.011 0.968 0.462- 359 1.09 153 1.39 155 1.40 155 0.027 0.013 0.395- 358 1.09 158 1.39 154 1.40 156 0.074 0.065 0.542- 360 1.09 157 1.40 153 1.40 157 0.090 0.110 0.476- 361 1.09 158 1.40 156 1.40 158 0.068 0.082 0.402- 155 1.39 157 1.40 159 1.54 159 0.089 0.128 0.328- 160 1.53 170 1.53 171 1.53 158 1.54 160 0.145 0.079 0.279- 162 1.38 161 1.40 159 1.53 161 0.209 0.113 0.242- 362 1.09 160 1.40 162 0.131 1.000 0.271- 363 1.09 163 1.37 160 1.38 163 0.178 0.956 0.225- 364 1.07 162 1.37 164 1.39 164 0.237 0.991 0.182- 163 1.39 450 1.48 165 0.363 0.991 0.117- 168 1.42 166 1.43 450 1.48 166 0.354 0.034 0.046- 366 1.09 167 1.40 165 1.43 167 0.416 0.077 0.015- 365 1.09 166 1.40 172 1.52 168 0.433 0.993 0.161- 367 1.09 169 1.39 165 1.42 169 0.498 0.033 0.135- 368 1.09 168 1.39 172 1.51 170 0.128 0.205 0.350- 369 1.08 370 1.09 371 1.09 159 1.53 171 0.016 0.144 0.281- 374 1.08 372 1.09 373 1.09 159 1.53 172 0.494 0.076 0.058- 169 1.51 167 1.52 476 1.52 173 0.161 0.532 0.886- 174 1.37 176 1.38 180 1.53 174 0.209 0.595 0.872- 175 1.37 173 1.37 179 1.55 175 0.264 0.593 0.815- 375 1.09 174 1.37 178 1.42 176 0.164 0.465 0.843- 376 1.09 173 1.38 177 1.42 177 0.217 0.462 0.779- 377 1.09 176 1.42 178 1.44 178 0.266 0.528 0.764- 175 1.42 177 1.44 181 1.54 179 0.190 0.661 0.930- 451 1.51 480 1.51 174 1.55 180 0.107 0.550 0.954- 480 1.49 452 1.49 173 1.53 181 0.321 0.529 0.693- 468 1.49 467 1.49 182 1.53 178 1.54 182 0.374 0.457 0.691- 183 1.41 185 1.45 181 1.53 183 0.443 0.461 0.647- 378 1.09 184 1.36 182 1.41 184 0.489 0.397 0.642- 183 1.36 187 1.37 188 1.53 185 0.355 0.386 0.732- 379 1.09 186 1.42 182 1.45 186 0.406 0.321 0.726- 380 1.09 187 1.38 185 1.42 187 0.472 0.329 0.680- 184 1.37 186 1.38 189 1.54 188 0.564 0.387 0.595- 381 1.09 479 1.49 184 1.53 189 0.535 0.268 0.663- 382 1.09 479 1.50 187 1.54 190 0.661 0.270 0.571- 193 1.39 191 1.39 479 1.49 191 0.703 0.313 0.517- 384 1.09 190 1.39 192 1.39 192 0.764 0.278 0.476- 383 1.09 191 1.39 195 1.39 193 0.683 0.195 0.591- 385 1.09 190 1.39 194 1.39 194 0.745 0.160 0.551- 386 1.09 193 1.39 195 1.40 195 0.783 0.200 0.492- 192 1.39 194 1.40 453 1.48 196 0.867 0.088 0.487- 199 1.39 197 1.40 453 1.49 197 0.823 0.020 0.477- 388 1.09 198 1.40 196 1.40 198 0.848 0.950 0.510- 387 1.09 197 1.40 201 1.40 199 0.931 0.088 0.536- 389 1.09 196 1.39 200 1.39 200 0.955 0.019 0.572- 390 1.09 199 1.39 201 1.41 153 1.59 151 1.72 152 1.81 201 0.916 0.949 0.555- 198 1.40 200 1.41 152 1.53 202 1.56 202 0.948 0.869 0.586- 203 1.41 149 1.43 152 1.53 201 1.56 213 1.56 214 1.71 203 0.011 0.851 0.536- 205 1.28 204 1.40 202 1.41 204 0.001 0.821 0.461- 391 1.09 203 1.40 247 1.81 205 0.078 0.869 0.564- 392 1.08 206 1.25 203 1.28 449 1.68 206 0.136 0.874 0.520- 393 1.06 205 1.25 256 1.43 207 1.50 245 1.60 257 1.82 207 0.131 0.859 0.434- 245 1.37 256 1.42 246 1.48 206 1.50 454 1.59 247 1.63 208 0.211 0.824 0.320- 454 1.36 211 1.39 209 1.41 209 0.280 0.863 0.300- 395 1.07 210 1.31 208 1.41 210 0.296 0.879 0.227- 394 1.09 209 1.31 215 1.45 450 1.78 211 0.156 0.800 0.265- 396 1.09 212 1.32 208 1.39 212 0.169 0.814 0.191- 397 1.06 211 1.32 215 1.46 213 0.884 0.805 0.577- 400 1.08 399 1.09 398 1.09 202 1.56 149 1.77 214 0.987 0.874 0.677- 401 1.09 402 1.09 403 1.11 149 1.43 152 1.51 202 1.71 215 0.238 0.857 0.169- 478 1.34 210 1.45 212 1.46 216 0.298 0.911 0.592- 217 1.35 219 1.39 223 1.59 34 1.74 33 1.83 217 0.356 0.922 0.644- 216 1.35 218 1.41 222 1.56 218 0.392 0.857 0.679- 404 1.10 217 1.41 465 1.45 221 1.47 219 0.264 0.838 0.582- 405 1.05 216 1.39 220 1.40 33 1.43 31 1.56 220 0.290 0.775 0.626- 406 1.05 221 1.35 219 1.40 31 1.47 32 1.78 221 0.350 0.783 0.677- 220 1.35 218 1.47 224 1.57 465 1.58 32 1.78 222 0.376 0.010 0.650- 455 1.49 466 1.50 482 1.51 217 1.56 223 0.278 0.992 0.552- 482 1.49 456 1.52 216 1.59 224 0.370 0.710 0.729- 470 1.49 469 1.49 225 1.50 221 1.57 225 0.385 0.742 0.809- 228 1.36 226 1.43 224 1.50 226 0.386 0.695 0.878- 407 1.09 227 1.40 225 1.43 227 0.413 0.732 0.946- 230 1.38 226 1.40 231 1.54 228 0.404 0.819 0.811- 408 1.02 225 1.36 229 1.42 142 1.44 139 1.61 229 0.432 0.854 0.880- 409 1.09 230 1.37 228 1.42 142 1.47 139 1.67 230 0.437 0.809 0.946- 229 1.37 227 1.38 232 1.53 231 0.425 0.697 0.028- 410 1.09 481 1.52 227 1.54 232 0.467 0.832 0.026- 411 1.09 481 1.50 230 1.53 233 0.484 0.757 0.161- 234 1.39 236 1.40 481 1.50 234 0.472 0.689 0.204- 413 1.09 235 1.38 233 1.39 235 0.486 0.690 0.283- 412 1.08 238 1.38 234 1.38 236 0.518 0.822 0.197- 414 1.09 237 1.38 233 1.40 237 0.532 0.822 0.276- 415 1.09 236 1.38 238 1.39 238 0.510 0.757 0.319- 235 1.38 237 1.39 457 1.45 239 0.428 0.769 0.422- 242 1.37 240 1.40 457 1.47 240 0.384 0.705 0.446- 417 1.08 241 1.40 239 1.40 241 0.303 0.713 0.457- 416 1.09 240 1.40 244 1.41 31 1.78 30 1.79 242 0.395 0.841 0.411- 418 1.09 243 1.36 239 1.37 243 0.317 0.851 0.423- 419 1.10 242 1.36 244 1.42 33 1.47 244 0.270 0.788 0.450- 241 1.41 243 1.42 33 1.51 454 1.58 245 1.59 31 1.78 245 0.183 0.811 0.470- 454 1.30 207 1.37 244 1.59 257 1.59 206 1.60 246 1.67 256 1.72 246 0.120 0.780 0.402- 247 1.40 454 1.41 248 1.43 207 1.48 245 1.67 247 0.062 0.831 0.376- 420 1.09 246 1.40 207 1.63 204 1.81 248 0.122 0.702 0.372- 421 1.08 249 1.42 246 1.43 249 0.059 0.674 0.327- 422 1.09 250 1.40 248 1.42 250 0.992 0.719 0.318- 249 1.40 458 1.49 251 0.016 0.742 0.181- 254 1.42 252 1.42 458 1.48 252 0.010 0.660 0.171- 424 1.09 253 1.38 251 1.42 253 0.042 0.623 0.107- 423 1.09 252 1.38 258 1.50 254 0.053 0.790 0.125- 425 1.09 255 1.40 251 1.42 255 0.090 0.757 0.060- 426 1.09 254 1.40 258 1.50 256 0.187 0.911 0.466- 428 1.09 429 1.10 427 1.12 207 1.42 206 1.43 245 1.72 456 1.80 257 0.156 0.774 0.551- 431 1.07 430 1.08 432 1.09 245 1.59 206 1.82 29 1.83 258 0.086 0.671 0.048- 255 1.50 480 1.50 253 1.50 259 0.862 0.244 0.875- 3 1.09 260 0.788 0.477 0.034- 4 1.08 261 0.697 0.432 0.927- 5 1.09 262 0.852 0.215 0.800- 11 1.08 263 0.598 0.204 0.808- 13 1.09 264 0.607 0.058 0.811- 14 1.09 265 0.931 0.069 0.804- 16 1.09 266 0.714 0.925 0.821- 17 1.09 267 0.080 0.840 0.816- 20 1.09 268 0.999 0.960 0.814- 19 1.09 269 0.791 0.822 0.810- 21 1.08 270 0.870 0.703 0.800- 22 1.07 271 0.271 0.736 0.702- 26 1.08 272 0.178 0.734 0.812- 25 1.09 273 0.997 0.650 0.660- 27 1.10 274 0.088 0.654 0.548- 28 1.09 275 0.396 0.700 0.604- 32 1.08 276 0.249 0.861 0.476- 33 1.06 277 0.351 0.962 0.487- 34 1.10 278 0.343 0.134 0.419- 38 1.09 279 0.412 0.007 0.432- 37 1.09 280 0.497 0.069 0.664- 39 1.09 281 0.427 0.196 0.660- 40 1.09 282 0.229 0.706 0.414- 41 1.09 283 0.150 0.741 0.470- 41 1.06 284 0.163 0.641 0.464- 41 1.09 285 0.329 0.621 0.596- 42 1.09 286 0.333 0.621 0.493- 42 1.09 287 0.256 0.572 0.541- 42 1.09 288 0.782 0.686 0.552- 46 1.09 289 0.832 0.401 0.504- 47 1.09 290 0.777 0.485 0.395- 48 1.09 291 0.668 0.788 0.402- 54 1.09 292 0.895 0.674 0.394- 56 1.09 293 0.958 0.805 0.378- 57 1.09 294 0.672 0.958 0.377- 59 1.09 295 0.933 0.970 0.360- 60 1.08 296 0.921 0.239 0.323- 63 1.09 297 0.922 0.095 0.337- 62 1.09 298 0.674 0.096 0.371- 64 1.09 299 0.674 0.241 0.359- 65 1.09 300 0.622 0.428 0.151- 69 1.09 301 0.748 0.369 0.189- 68 1.08 302 0.677 0.367 0.427- 70 1.08 303 0.551 0.430 0.391- 71 1.09 304 0.367 0.436 0.156- 75 1.09 305 0.493 0.357 0.352- 76 1.09 306 0.380 0.270 0.379- 77 1.09 307 0.114 0.217 0.061- 81 1.09 308 0.221 0.196 0.158- 80 1.09 309 0.137 0.388 0.302- 82 1.09 310 0.030 0.417 0.210- 83 1.09 311 0.452 0.520 0.139- 84 1.09 312 0.514 0.438 0.125- 84 1.09 313 0.555 0.531 0.146- 84 1.09 314 0.491 0.537 0.352- 85 1.09 315 0.440 0.578 0.272- 85 1.09 316 0.543 0.588 0.278- 85 1.09 317 0.650 0.263 0.842- 89 1.08 318 0.811 0.156 0.061- 90 1.09 319 0.879 0.227 0.953- 91 1.09 320 0.850 0.399 0.933- 97 1.07 321 0.738 0.410 0.705- 99 1.10 322 0.708 0.552 0.730- 100 1.09 323 0.842 0.540 0.027- 102 1.09 324 0.728 0.684 0.840- 103 1.09 325 0.900 0.758 0.173- 106 1.09 326 0.866 0.644 0.091- 105 1.09 327 0.738 0.793 0.935- 107 1.09 328 0.767 0.908 0.022- 108 1.09 329 0.734 0.095 0.012- 112 1.07 330 0.810 0.974 0.020- 111 1.09 331 0.827 0.001 0.268- 113 1.09 332 0.760 0.129 0.261- 114 1.09 333 0.876 0.297 0.119- 118 1.09 334 0.658 0.359 0.117- 119 1.08 335 0.740 0.479 0.102- 120 1.09 336 0.877 0.638 0.839- 124 1.07 337 0.896 0.621 0.979- 123 1.09 338 0.949 0.376 0.950- 125 1.08 339 0.924 0.383 0.805- 126 1.09 340 0.648 0.278 0.229- 127 1.09 341 0.730 0.222 0.259- 127 1.09 342 0.638 0.176 0.244- 127 1.09 343 0.631 0.202 0.031- 128 1.07 344 0.592 0.264 0.102- 128 1.09 345 0.582 0.162 0.112- 128 1.09 346 0.409 0.936 0.933- 132 1.07 347 0.126 0.934 0.891- 133 1.09 348 0.214 0.948 0.777- 134 1.09 349 0.495 0.009 0.762- 140 1.08 350 0.448 0.774 0.856- 142 1.10 351 0.585 0.741 0.836- 143 1.09 352 0.655 0.033 0.721- 145 1.09 353 0.726 0.788 0.772- 146 1.09 354 0.938 0.811 0.646- 149 1.10 355 0.812 0.806 0.705- 148 1.09 356 0.791 0.054 0.697- 150 1.09 357 0.927 0.065 0.645- 151 1.09 358 0.008 0.993 0.338- 155 1.09 359 0.978 0.914 0.456- 154 1.09 360 0.091 0.086 0.600- 156 1.09 361 0.119 0.166 0.481- 157 1.09 362 0.267 0.086 0.246- 161 1.09 363 0.083 0.973 0.302- 162 1.09 364 0.170 0.894 0.221- 163 1.07 365 0.409 0.110 0.962- 167 1.09 366 0.298 0.033 0.016- 166 1.09 367 0.436 0.962 0.217- 168 1.09 368 0.552 0.033 0.168- 169 1.09 369 0.143 0.236 0.298- 170 1.08 370 0.181 0.193 0.384- 170 1.09 371 0.088 0.240 0.385- 170 1.09 372 0.989 0.089 0.264- 171 1.09 373 0.031 0.176 0.228- 171 1.09 374 0.976 0.178 0.315- 171 1.08 375 0.306 0.641 0.809- 175 1.09 376 0.127 0.415 0.857- 176 1.09 377 0.220 0.410 0.743- 177 1.09 378 0.460 0.515 0.617- 183 1.09 379 0.302 0.382 0.767- 185 1.09 380 0.394 0.267 0.756- 186 1.09 381 0.592 0.431 0.559- 188 1.09 382 0.539 0.209 0.687- 189 1.09 383 0.796 0.310 0.433- 192 1.09 384 0.689 0.374 0.507- 191 1.09 385 0.653 0.164 0.637- 193 1.09 386 0.764 0.101 0.567- 194 1.09 387 0.815 0.897 0.501- 198 1.09 388 0.769 0.022 0.444- 197 1.09 389 0.964 0.142 0.546- 199 1.09 390 0.003 0.021 0.613- 200 1.09 391 0.008 0.759 0.451- 204 1.09 392 0.084 0.880 0.626- 205 1.08 393 0.189 0.890 0.548- 206 1.06 394 0.350 0.907 0.211- 210 1.09 395 0.321 0.880 0.344- 209 1.07 396 0.103 0.770 0.283- 211 1.09 397 0.130 0.794 0.147- 212 1.06 398 0.908 0.748 0.592- 213 1.09 399 0.863 0.804 0.518- 213 1.09 400 0.836 0.818 0.616- 213 1.08 401 0.034 0.917 0.680- 214 1.09 402 0.012 0.817 0.692- 214 1.09 403 0.943 0.890 0.721- 214 1.11 404 0.450 0.862 0.706- 218 1.10 405 0.222 0.829 0.539- 219 1.05 406 0.264 0.720 0.621- 220 1.05 407 0.366 0.635 0.879- 226 1.09 408 0.399 0.850 0.761- 228 1.02 409 0.452 0.914 0.880- 229 1.09 410 0.410 0.639 0.047- 231 1.09 411 0.490 0.889 0.043- 232 1.09 412 0.477 0.638 0.318- 235 1.08 413 0.453 0.636 0.175- 234 1.09 414 0.535 0.873 0.162- 236 1.09 415 0.559 0.872 0.304- 237 1.09 416 0.268 0.662 0.469- 241 1.09 417 0.411 0.649 0.456- 240 1.08 418 0.430 0.890 0.393- 242 1.09 419 0.291 0.908 0.413- 243 1.10 420 0.064 0.853 0.316- 247 1.09 421 0.172 0.665 0.382- 248 1.08 422 0.063 0.617 0.299- 249 1.09 423 0.037 0.560 0.100- 253 1.09 424 0.979 0.625 0.215- 252 1.09 425 0.052 0.853 0.132- 254 1.09 426 0.121 0.794 0.019- 255 1.09 427 0.130 0.938 0.478- 256 1.12 428 0.205 0.928 0.408- 256 1.09 429 0.230 0.932 0.508- 256 1.10 430 0.156 0.712 0.544- 257 1.08 431 0.098 0.792 0.564- 257 1.07 432 0.194 0.791 0.599- 257 1.09 433 0.349 0.234 0.534- 43 1.09 434 0.324 0.114 0.582- 482 1.07 435 0.006 0.211 0.973- 7 1.50 436 0.930 0.456 0.143- 8 1.51 446 1.54 437 0.027 0.690 0.810- 24 1.49 23 1.49 438 0.492 0.951 0.558- 36 1.50 35 1.51 439 0.840 0.675 0.719- 50 1.50 440 0.885 0.374 0.672- 51 1.50 441 0.799 0.336 0.333- 67 1.50 66 1.50 442 0.242 0.270 0.298- 78 1.49 79 1.50 443 0.503 0.186 0.900- 93 1.50 444 0.669 0.074 0.133- 94 1.50 115 1.54 445 0.870 0.908 0.151- 110 1.50 109 1.53 446 0.901 0.486 0.064- 436 1.54 122 1.56 121 1.57 8 1.71 447 0.401 0.894 0.093- 136 1.51 448 0.100 0.874 0.052- 137 1.50 449 0.026 0.941 0.605- 153 1.52 152 1.55 205 1.68 450 0.298 0.942 0.145- 164 1.48 165 1.48 478 1.62 136 1.76 210 1.78 451 0.230 0.739 0.936- 179 1.51 452 0.048 0.497 0.989- 180 1.49 453 0.844 0.161 0.446- 195 1.48 196 1.49 454 0.197 0.807 0.396- 245 1.30 208 1.36 246 1.41 244 1.58 207 1.59 455 0.431 0.046 0.707- 222 1.49 466 1.61 456 0.222 0.008 0.485- 223 1.52 256 1.80 457 0.511 0.760 0.404- 238 1.45 239 1.47 458 0.986 0.777 0.254- 251 1.48 250 1.49 459 0.641 0.341 0.828- 9 1.50 460 0.756 0.347 0.747- 464 1.44 9 1.47 99 1.57 96 1.64 95 1.71 461 0.746 0.601 0.325- 52 1.49 462 0.652 0.653 0.416- 52 1.49 463 0.900 0.290 0.820- 95 1.50 464 0.787 0.269 0.737- 460 1.44 95 1.50 465 0.327 0.853 0.732- 218 1.45 138 1.51 221 1.58 466 0.362 0.989 0.734- 138 1.46 222 1.50 455 1.61 467 0.274 0.532 0.620- 181 1.49 468 0.371 0.600 0.697- 181 1.49 469 1.60 470 1.70 469 0.303 0.656 0.729- 224 1.49 468 1.60 470 0.441 0.670 0.698- 224 1.49 468 1.70 471 0.842 0.969 0.811- 18 1.49 16 1.49 17 1.50 472 0.990 0.330 0.073- 8 1.49 7 1.51 86 1.52 473 0.801 0.998 0.366- 60 1.50 59 1.52 61 1.53 474 0.868 0.521 0.722- 51 1.51 50 1.52 129 1.53 475 0.792 0.641 0.952- 102 1.50 103 1.53 104 1.54 476 0.565 0.117 0.026- 94 1.50 93 1.51 172 1.52 477 0.720 0.916 0.734- 147 1.43 145 1.48 146 1.48 17 1.79 478 0.248 0.880 0.095- 215 1.34 136 1.45 137 1.46 450 1.62 479 0.591 0.306 0.608- 190 1.49 188 1.49 189 1.50 480 0.124 0.631 0.981- 180 1.49 258 1.50 179 1.51 481 0.460 0.762 0.077- 232 1.50 233 1.50 231 1.52 482 0.326 0.053 0.592- 434 1.07 223 1.49 222 1.51 LATTYP: Found a simple cubic cell. ALAT = 17.1728347300 Lattice vectors: A1 = ( 17.1728347300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.1728347300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.1728347300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 5064.3763 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 position of ions in fractional coordinates (direct lattice) 0.868852480 0.381085750 0.014964560 0.888580730 0.318560930 0.971479020 0.844418750 0.294748330 0.909078470 0.801102550 0.425686570 0.999930780 0.751408810 0.401841530 0.938032590 0.774030840 0.337404320 0.890578020 0.965386590 0.281707650 0.004095720 0.930830330 0.393135960 0.081149990 0.723046300 0.312191850 0.818209620 0.725466480 0.221213080 0.809451460 0.798494380 0.182805740 0.805258670 0.799307850 0.103951190 0.807493720 0.654652310 0.175665030 0.809310120 0.659397750 0.093382170 0.810458180 0.732574890 0.060180720 0.810921680 0.870767860 0.050843700 0.806901520 0.754312480 0.973402170 0.814625460 0.890252230 0.897483560 0.810659540 0.971310330 0.903180940 0.812657310 0.016318190 0.835741740 0.813153880 0.854340470 0.825601390 0.808709710 0.898599520 0.758532720 0.805806280 0.979697020 0.763031750 0.809667630 0.082176730 0.692001560 0.742664190 0.158988300 0.716156740 0.754224000 0.211496590 0.718144030 0.692131910 0.056910310 0.669611220 0.668865700 0.108443560 0.671713830 0.605968090 0.186806390 0.696518020 0.616941850 0.245134680 0.698092090 0.542464040 0.311221060 0.770594340 0.543221040 0.382301810 0.757417180 0.581265510 0.300978140 0.847324570 0.507184980 0.360188920 0.904868960 0.513198980 0.429921100 0.889010370 0.552399800 0.455381630 0.029935850 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0.305952140 0.607754210 0.124369220 0.631010480 0.980983920 0.460358590 0.761620020 0.077138600 0.325873920 0.052544920 0.591845120 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.058231504 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 1.000000000 Length of vectors 0.058231504 0.058231504 0.058231504 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 990 number of dos NEDOS = 301 number of ions NIONS = 482 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 592704 max r-space proj IRMAX = 2245 max aug-charges IRDMAX= 1718 dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 support grid NGXF= 168 NGYF= 168 NGZF= 168 ions per type = 258 176 24 12 12 NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.13 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.26 a.u. SYSTEM = Structure_opt_6FDABAPP_6 POSCAR = Structure_opt_6FDABAPP_6 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 = 400.0 eV 29.40 Ry 5.42 a.u. 28.00 28.00 28.00*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 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= -0.674E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 16.00 19.00 14.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 7.00 5.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.72 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1496.0000 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 = 1; SIGMA = 0.20 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 = 0.25E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.51 70.90 Fermi-wavevector in a.u.,A,eV,Ry = 1.090293 2.060356 16.173785 1.188740 Thomas-Fermi vector in A = 2.226515 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 242 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.86885248 0.38108575 0.01496456 0.88858073 0.31856093 0.97147902 0.84441875 0.29474833 0.90907847 0.80110255 0.42568657 0.99993078 0.75140881 0.40184153 0.93803259 0.77403084 0.33740432 0.89057802 0.96538659 0.28170765 0.00409572 0.93083033 0.39313596 0.08114999 0.72304630 0.31219185 0.81820962 0.72546648 0.22121308 0.80945146 0.79849438 0.18280574 0.80525867 0.79930785 0.10395119 0.80749372 0.65465231 0.17566503 0.80931012 0.65939775 0.09338217 0.81045818 0.73257489 0.06018072 0.81092168 0.87076786 0.05084370 0.80690152 0.75431248 0.97340217 0.81462546 0.89025223 0.89748356 0.81065954 0.97131033 0.90318094 0.81265731 0.01631819 0.83574174 0.81315388 0.85434047 0.82560139 0.80870971 0.89859952 0.75853272 0.80580628 0.97969702 0.76303175 0.80966763 0.08217673 0.69200156 0.74266419 0.15898830 0.71615674 0.75422400 0.21149659 0.71814403 0.69213191 0.05691031 0.66961122 0.66886570 0.10844356 0.67171383 0.60596809 0.18680639 0.69651802 0.61694185 0.24513468 0.69809209 0.54246404 0.31122106 0.77059434 0.54322104 0.38230181 0.75741718 0.58126551 0.30097814 0.84732457 0.50718498 0.36018892 0.90486896 0.51319898 0.42992110 0.88901037 0.55239980 0.45538163 0.02993585 0.55001391 0.41384225 0.04877083 0.48016139 0.37524654 0.12042157 0.47210829 0.46191810 0.08388664 0.61302613 0.42408680 0.15648466 0.61034051 0.19343878 0.69699653 0.46630550 0.29459586 0.62254863 0.54310199 0.37842955 0.17841002 0.53813047 0.83365762 0.49696584 0.58491242 0.82105736 0.57513381 0.59772343 0.79104813 0.62425892 0.54040084 0.81952020 0.46247542 0.51349996 0.78876933 0.50985344 0.45258962 0.77300603 0.59118629 0.46653611 0.84348094 0.59579250 0.68247995 0.86440016 0.45797840 0.66084397 0.73649055 0.64153188 0.40084935 0.77633301 0.72127233 0.39609403 0.73059640 0.79030541 0.39460441 0.76868403 0.86011146 0.38355613 0.85924631 0.72641194 0.39076349 0.89503536 0.79972600 0.38145559 0.84821143 0.86433251 0.37756643 0.73339270 0.94289097 0.37633699 0.87357733 0.94922598 0.36637156 0.79880208 0.08672027 0.35645089 0.86782600 0.12701738 0.34212301 0.86716274 0.20781934 0.33398872 0.72852268 0.12744634 0.36154414 0.72813377 0.20906070 0.35413609 0.79795176 0.24887748 0.34040298 0.72123133 0.36704876 0.31019924 0.70532433 0.38275577 0.23271627 0.63423168 0.41631152 0.21156245 0.66542478 0.38233643 0.36707964 0.59458231 0.41686464 0.34653269 0.57951860 0.43460051 0.26844460 0.50314072 0.47408876 0.24453908 0.43389676 0.42026121 0.26158365 0.36459773 0.42822565 0.21911810 0.43950300 0.36364938 0.31944284 0.37557345 0.31635978 0.33532415 0.30590301 0.32854212 0.29461901 0.18195823 0.28876030 0.23695510 0.17721538 0.24166783 0.16792871 0.11748801 0.25338300 0.11309922 0.12969128 0.35193099 0.25065199 0.06896985 0.36793362 0.19909504 0.50630476 0.49231174 0.15719519 0.49342787 0.54994780 0.28976487 0.05827412 0.31688390 0.12785619 0.69915227 0.16440096 0.00418379 0.65562430 0.19329569 0.94409798 0.68716775 0.23827270 0.88587264 0.77848755 0.17754542 0.01067318 0.81609722 0.21933475 0.95064673 0.77047087 0.25084971 0.88567062 0.56948551 0.16689485 0.95343549 0.64540186 0.11580275 0.05985134 0.81352295 0.30002909 0.81457700 0.79527261 0.39172353 0.82164414 0.81827086 0.42990458 0.88987101 0.79934333 0.50752025 0.89987524 0.75488772 0.43688855 0.76056513 0.73846148 0.51758291 0.77361709 0.76276863 0.55047559 0.84353340 0.81660317 0.55938576 0.97169951 0.75446266 0.63666503 0.87176093 0.80407067 0.71200083 0.00532622 0.84704537 0.70237770 0.07401620 0.86581623 0.76626786 0.12054277 0.77435668 0.78575740 0.98618529 0.79199190 0.85102554 0.03468564 0.84185293 0.84072648 0.10034893 0.82346974 0.98118323 0.14436975 0.79769199 0.00759142 0.07257084 0.75587744 0.07785240 0.06708627 0.80816025 0.02400918 0.21173968 0.76948474 0.09537823 0.20773461 0.74283646 0.12442331 0.13649357 0.69845905 0.20723208 0.13820554 0.75206041 0.27586608 0.11133432 0.83012057 0.26232204 0.09212475 0.71992056 0.35291842 0.11005538 0.76720462 0.42177183 0.09978409 0.84827592 0.41591714 0.08850164 0.91014226 0.49540148 0.97395088 0.89754662 0.57056537 0.94110275 0.88744462 0.58068643 0.86173437 0.92659113 0.42914274 0.92445144 0.91520903 0.43417639 0.84274442 0.67708460 0.22212419 0.22357332 0.62046791 0.20848657 0.09168900 0.89032954 0.51159648 0.80825851 0.22261468 0.90942521 0.96456131 0.30178503 0.91178708 0.97539224 0.34944966 0.92447248 0.92024764 0.18877342 0.92633067 0.89656784 0.23723756 0.93409221 0.83470695 0.31857313 0.92467469 0.84637649 0.32138976 0.89571425 0.05702097 0.18509383 0.88734016 0.03791435 0.36568854 0.91655077 0.77818818 0.45664301 0.89498103 0.79562008 0.51124621 0.94933172 0.77348121 0.58532011 0.92558351 0.76734140 0.48603194 0.81574178 0.82596928 0.56247759 0.79741577 0.81746551 0.60897089 0.85092314 0.78571765 0.65409409 0.97183255 0.73721049 0.69199626 0.84089536 0.76527231 0.79609316 0.92804775 0.70344483 0.83692706 0.86233231 0.68957532 0.90653966 0.86536025 0.65777225 0.82612042 0.00201524 0.68636422 0.90107152 0.00797285 0.65571383 0.94223471 0.93971192 0.63992146 0.03574416 0.99304107 0.53476871 0.01066583 0.96798742 0.46171052 0.02735858 0.01250110 0.39541277 0.07363170 0.06512528 0.54221877 0.08995051 0.10965069 0.47579265 0.06841992 0.08194462 0.40216170 0.08946730 0.12785129 0.32815747 0.14493311 0.07871166 0.27903353 0.20904795 0.11284065 0.24170214 0.13107952 0.99967114 0.27124188 0.17830790 0.95573730 0.22459523 0.23720579 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1.88301318 8.17070854 1.17496398 1.40722142 6.90625641 1.53640716 2.19556907 5.63539400 2.48891234 1.35170233 4.79179669 3.58994590 1.93779383 4.15071090 2.25100693 17.16718727 4.65799198 3.06205210 16.41271870 3.85693677 4.07349583 17.02051838 3.12640283 6.23324786 17.02470546 2.01502849 6.08209377 0.58728038 0.79574331 7.14937498 1.32040793 0.26524199 7.44014988 17.04884635 2.76916185 8.55587651 0.56428887 2.31016666 2.20312306 3.51702695 6.01656052 0.27097411 2.47296067 4.82033108 8.47662044 1.31091066 0.99938771 2.76605494 9.13568928 15.21713547 3.58773919 10.20947367 14.97872827 4.53722436 10.19194776 13.99644246 2.82096473 7.97748256 14.47418008 3.72723206 7.93102025 13.38554703 4.57316607 9.06880590 13.12095263 3.26239365 11.34751193 15.97673906 1.83903063 9.44514256 16.39135346 5.51786277 9.08676439 11.90591052 6.43087937 7.85498598 11.86753645 7.61171972 7.92466029 11.10347101 8.39253022 6.81694204 11.02061431 6.09981064 6.63219840 12.57274766 6.97323149 5.51199499 12.46676998 8.09709788 5.64951127 11.68348951 9.68386197 6.65007721 10.21832472 9.18885998 4.60554288 11.38893675 11.35226691 4.63707924 9.80845689 12.07981003 5.37093475 8.87934265 13.11797864 4.76726736 8.17979538 11.73292821 3.34648645 10.14392822 12.79015541 2.74379259 9.46968460 13.44470350 3.43754523 8.44438840 14.88174915 1.51108684 8.37121925 14.13436008 0.34178629 8.19380360 14.56736160 16.31544867 8.76171268 15.99335704 1.51034412 9.20306759 16.40232364 0.33247656 9.81989417 15.73282058 16.29353699 9.53510726 16.28624043 14.92695303 10.05726551 0.19061898 14.62139781 9.20807038 0.01652370 14.09992820 7.92228220 1.33700685 14.92906426 9.68010060 2.33795093 15.00400754 8.93510714 2.24982647 14.75494442 7.45713691 3.61661239 14.15091606 5.49262523 4.81570180 14.81772951 5.15555700 5.08300143 15.08885044 3.90675911 2.67589635 13.74045629 4.55286881 2.89644896 13.98164652 3.27382011 15.18000351 13.82925685 9.91590303 16.95552504 15.01017894 11.62704103 4.09484407 14.72339552 2.90816049 5.11161825 15.65163429 10.17257285 6.11630756 15.82498461 11.05294818 6.73880375 14.72123689 11.66841451 4.54015422 14.39504937 9.98641726 4.98650126 13.31416334 10.75590537 6.01415306 13.44521679 11.61850458 6.44947532 0.17177162 11.16857545 4.77021113 17.04079091 9.47617164 6.36042112 12.19912414 12.51085608 6.61737395 12.73673072 13.88558890 6.63201998 11.94274178 15.08065385 7.10004876 12.56917829 16.23866652 6.93076926 14.06366398 13.92745283 7.41825606 14.67060657 15.11694812 7.49887754 13.89161759 16.23698170 7.29840616 11.97795846 0.47689357 8.02562230 14.28488804 0.44757010 8.30695953 13.00829987 2.76987795 8.10829113 11.83984027 3.50230828 8.33971620 11.84781671 4.86621225 8.90158765 14.12328205 3.37751845 9.12903910 14.11775755 4.74248593 8.75952263 13.00567998 5.48599944 7.35707011 13.20617883 7.25147658 6.58728011 12.10745451 7.65767801 5.20641161 12.24978262 7.84846150 6.77912282 14.43722002 7.06204029 5.44664170 14.60628245 7.27116695 4.63847127 13.53557235 7.72286729 3.14034151 13.92309368 8.07573126 2.06377272 13.38995272 6.91107098 1.06503105 14.26235694 6.45353566 2.09880599 12.06004925 6.38823373 1.01721913 11.57189081 5.61614462 17.02713061 12.34348087 5.45542286 0.27761656 12.73582863 3.10962154 0.17054668 11.32853388 2.94298665 0.72947729 10.70018192 1.84351514 0.90299024 13.56180866 2.14459529 1.54029577 13.00294383 1.02876425 3.21413369 15.64017451 8.00017938 2.67754769 13.29378588 9.46010079 1.46901254 11.52027339 0.82891058 14.79916035 4.19253345 15.02463383 13.52706424 8.19435210 0.58077462 11.96781773 7.42620039 15.91578357 14.63795174 3.69461364 13.73973486 10.27050798 3.50897615 13.88045576 10.42321295 0.98783847 13.92320565 15.99538498 1.18766466 13.80708397 12.26730819 15.87720257 14.09564753 1.36865140 14.41917686 14.02026599 17.15837950 16.49063683 13.97081252 13.58875610 14.11226448 13.90750727 14.94574956 12.07355517 13.73356002 4.65261053 12.64012064 12.06241652 3.05762443 12.59697475 13.94292367 17.11592739 11.16813961 11.33989526 1.51751687 11.23407900 9.41321586 6.80611457 12.02210930 10.36511072 4.28331627 14.78754791 8.17118303 6.02968142 16.52693917 8.36420157 5.89459767 2.30059384 7.19512994 7.08323896 0.12009444 7.42413278 8.54295824 1.18024033 11.39565116 7.33860124 3.37143720 11.32867848 3.93107464 12.12447983 7.11308981 2.57247295 12.71767797 8.06957240 2.79424998 11.01430604 7.96228357 5.65139994 10.65808787 10.24007480 5.72689430 10.67169562 8.46338448 4.39723777 9.82797536 9.29736087 13.42122995 11.78223589 9.47654515 14.28037004 6.88316873 8.65581348 13.34451701 8.32190471 6.79028826 11.46371758 13.53206652 6.90952268 15.36181523 11.57485605 6.76155312 16.44976806 13.82372530 6.48304495 11.53557971 16.45115734 6.48209271 16.01735041 16.65650306 6.18869741 15.81611862 4.10351703 5.54008734 15.83932668 1.63626582 5.79304835 11.58230270 1.65234457 6.37475683 11.57143007 4.14088358 6.16938072 10.67347559 7.35363898 2.58610990 12.85097867 6.33989392 3.24343931 11.62451010 6.30859282 7.33255864 9.46868102 7.38622237 6.71799680 6.29631527 7.48247371 2.68057200 8.47360111 6.12343033 6.04607719 6.52221584 4.63943913 6.50643452 1.95838149 3.73149968 1.04530822 3.78926292 3.37187133 2.71012902 2.35826863 6.66757770 5.18875604 0.50743168 7.15540178 3.60571210 7.76579714 8.93346971 2.39127860 8.82910644 7.52854791 2.14326560 9.53422492 9.12058818 2.50078667 8.42896085 9.22934529 6.04331047 7.55060298 9.93380433 4.66249006 9.32281393 10.09804601 4.77052058 11.16702028 4.51998953 14.45570022 13.93192790 2.68495674 1.04333540 15.09899049 3.90572256 16.36367428 14.59802696 6.85016426 16.02917202 12.66735933 7.03901376 12.11252960 12.15201836 9.47972573 12.53728988 14.45203537 9.28111228 0.45813242 12.49339096 11.75455276 14.42356246 15.45351095 13.01235626 2.97727170 14.87319072 11.06770171 1.56922771 12.67370298 13.61570698 16.04916670 13.17219311 15.58693272 0.37397196 12.60642909 1.63090171 0.19900705 13.91840859 16.73178121 0.34978609 14.19395204 0.02387642 4.60454050 13.05408247 2.21435083 4.47484095 15.04151352 5.10012550 2.04090932 11.29153776 6.17336430 2.00879286 12.70045602 8.22848431 1.74584619 15.06901633 10.94875493 14.40614904 15.38479901 10.66720888 16.81403222 16.29428367 6.45312094 16.30771351 15.86665037 6.58313853 13.83123327 11.13384477 4.78055622 3.92581993 12.53165822 3.81290098 4.44259878 10.95460245 3.02896279 4.18839480 10.83279519 3.47198501 0.52656273 10.16316780 4.54088904 1.74808347 10.00126112 2.78398235 1.92942173 7.02975691 16.07468330 16.01457666 2.16300594 16.03843453 15.30442310 3.68088602 16.27166567 13.34456492 8.50120748 0.15673286 13.08192685 7.69001737 13.28468599 14.69954623 10.04718488 12.72333110 14.35815302 11.24525302 0.56715107 12.38148951 12.46673306 13.52815678 13.24947069 16.10698866 13.91887844 11.08954452 13.94507869 13.84233860 12.10852747 13.58981515 0.93010803 11.96811121 15.91846442 1.11249607 11.07689484 0.14361968 17.04947007 5.81098555 16.79915505 15.69633810 7.83523533 1.55421745 1.48361683 10.29678877 2.04805769 2.84447675 8.26806049 4.57725699 1.47154072 4.22670104 1.42334808 16.70146343 5.18515730 2.91718000 15.35054298 3.80153909 7.02692288 1.88798523 16.51377465 5.12246787 0.57431953 0.27333984 7.48861145 16.52177736 3.72289575 9.47587232 0.56534123 2.88984858 2.46376376 4.05648184 5.11611615 3.10235777 3.31658287 6.59380475 1.51249690 4.11393837 6.61029978 16.97819919 1.52850456 4.53881869 0.53463946 3.03042592 3.92097306 16.75532431 3.05438597 5.41587434 5.25334015 11.00456389 13.90131355 2.18732989 7.12143443 14.72033068 3.78099712 7.04368425 12.75445738 7.89571479 8.84784286 10.59517777 5.19477117 6.56635518 13.17654024 6.75866414 4.57683694 12.98534477 10.17147035 7.40999026 9.60454253 9.25425259 3.59603470 11.79809070 13.67334502 5.33107076 7.42880327 11.83832837 6.42059439 8.70866820 11.20731239 2.80996502 10.93485300 13.11366551 1.73823880 9.74408727 13.99999106 15.39764154 8.59996759 13.20876970 0.36967772 7.62237014 16.54764137 2.43482976 9.36915861 0.05756729 0.35699851 10.53145590 0.13601555 13.03115708 7.74551860 1.45022924 15.11604723 10.74237266 3.24947607 15.29035872 9.40253968 6.01880879 15.56871801 3.62607754 5.51129176 15.11181808 5.91371980 1.76382563 13.22785765 4.86645302 2.23457940 13.62751811 2.52299252 15.59965229 12.85338338 10.16473105 14.81843737 13.81371045 8.88717844 14.35652418 14.04349071 10.58042647 0.58125718 15.74588911 11.66931007 0.20076881 14.03237456 11.88156219 16.19739797 15.27696064 12.38952365 7.72985835 14.81055092 12.12739973 3.80606241 14.22902378 9.26143273 4.53115548 12.36953739 10.65601940 6.29289959 10.90480827 15.09049921 6.84786705 14.59422609 13.06604284 7.76495774 15.70374766 15.11134291 7.04473523 10.96934790 0.80179862 8.41965111 15.25947681 0.73960428 8.18965310 10.94904257 5.45499388 7.77281654 10.92849339 3.00825699 9.18631033 14.98925487 2.77838520 9.59128665 14.97890515 5.22797450 4.59851730 11.37675572 8.06241064 7.06308904 11.14847585 7.82420041 7.38943077 15.28387168 6.74137126 4.99249991 15.58859625 7.09474613 1.10658742 14.64507108 5.43185847 2.94709834 11.42150607 6.56592569 1.08824580 10.58760249 5.14206362 0.63700226 9.62272547 1.71732263 16.81557331 10.73669652 3.68778417 0.88534498 14.64144933 2.27133407 2.07664307 13.62987062 0.32367067 2.22469901 16.11506213 8.20556219 3.52508221 15.92898605 6.99927272 3.95769889 16.01118846 8.71671333 2.68015315 12.21946210 9.34754213 1.67455471 13.59332030 9.68497631 3.33540894 13.57557441 10.27826512 5.98863749 4.02662550 9.16759795 5.56178693 1.95964953 9.99723632 0.11134471 3.62442156 16.71471828 15.97069989 7.82669734 2.45110017 0.46621327 11.85262253 13.90447352 8.45139355 16.32795307 9.57836495 14.43039382 11.59063084 12.34351058 15.19536083 6.41744798 11.53211097 13.72900012 5.77028060 5.71484721 4.15780535 4.63161777 5.11212982 8.64351567 3.19979764 15.45981270 11.48333943 1.27670152 2.29106480 14.94889304 15.59335862 2.59348426 15.47316612 8.35249296 1.09512197 6.89316590 15.35699859 1.60014224 1.71794755 15.01730206 0.88907853 0.44098157 16.16180984 10.39668332 5.11272744 16.17722315 2.49333452 3.94513438 12.68777990 16.06979677 0.81672044 8.52759852 16.98072738 14.49963108 2.75810065 7.65944543 3.39090604 13.85838112 6.80596671 7.39993900 0.79745080 12.13561865 3.81461328 0.13126005 8.32820353 8.77945480 13.04377619 6.93393713 16.93094934 13.34812863 4.35563726 11.00734761 5.85815915 14.21976831 12.99030497 5.95144336 12.83366656 12.81421644 10.31292420 5.58025065 11.19807821 11.21703290 7.15158203 15.45892589 4.97455567 14.08350565 13.51485436 4.62028833 12.66477791 5.60881543 14.64296517 12.56975907 6.20959864 16.98389250 12.60173369 4.71004078 9.13345200 10.65307546 6.36856911 10.30202889 11.97726176 5.19916639 11.25784157 12.51624097 7.57666997 11.50474056 11.99484159 14.45472171 16.64526000 13.92964460 16.99676629 5.67142501 1.26105827 13.76151431 17.14507072 6.28400819 14.91156960 8.94445380 12.40163925 13.59858429 11.00232284 16.35340081 9.70289376 2.01685207 0.44057406 12.36116460 15.73791302 12.60762054 4.25675282 15.10650978 1.62982085 10.15603249 5.25406554 10.43686260 2.13577206 10.83623869 16.84627473 7.90566198 13.07917473 1.32468843 5.59617897 0.90234523 10.16365843 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91965 maximum and minimum number of plane-waves per node : 91965 91965 maximum number of plane-waves: 91965 maximum index in each direction: IXMAX= 28 IYMAX= 28 IZMAX= 28 IXMIN= -28 IYMIN= -28 IZMIN= -28 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 120 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 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 791734. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 49599. kBytes fftplans : 56030. kBytes grid : 151468. kBytes one-center: 1480. kBytes wavefun : 503157. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 57 NGY = 57 NGZ = 57 (NGX =168 NGY =168 NGZ =168) gives a total of 185193 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1496.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2140 Maximum index for augmentation-charges 503 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.103 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) : 0.8726959E+04 (-0.6251733E+05) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -92547.10102441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5279.27224519 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.00216226 eigenvalues EBANDS = -4843.52448813 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 8726.95940031 eV energy without entropy = 8726.95723805 energy(sigma->0) = 8726.95867956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) :-0.1067481E+05 (-0.1023342E+05) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -92547.10102441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5279.27224519 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.05869200 eigenvalues EBANDS = -15518.39288340 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1947.85246522 eV energy without entropy = -1947.91115722 energy(sigma->0) = -1947.87202922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1052033E+04 (-0.1033615E+04) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -92547.10102441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5279.27224519 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = -0.02797387 eigenvalues EBANDS = -16570.33929484 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2999.88554253 eV energy without entropy = -2999.85756867 energy(sigma->0) = -2999.87621791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.3485007E+02 (-0.3460492E+02) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -92547.10102441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5279.27224519 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = -0.05559708 eigenvalues EBANDS = -16605.16174184 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3034.73561274 eV energy without entropy = -3034.68001566 energy(sigma->0) = -3034.71708038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.1197899E+01 (-0.1195392E+01) number of electron 1496.0000060 magnetization augmentation part 63.2759736 magnetization Broyden mixing: rms(total) = 0.91803E+01 rms(broyden)= 0.91733E+01 rms(prec ) = 0.10305E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -92547.10102441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5279.27224519 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = -0.05636571 eigenvalues EBANDS = -16606.35887182 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3035.93351135 eV energy without entropy = -3035.87714564 energy(sigma->0) = -3035.91472278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1897262E+03 (-0.3633038E+02) number of electron 1496.0000088 magnetization augmentation part 61.1614305 magnetization Broyden mixing: rms(total) = 0.55047E+01 rms(broyden)= 0.55006E+01 rms(prec ) = 0.64156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 1.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -94280.07725486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5374.32032518 PAW double counting = 73182.48865510 -73473.78121332 entropy T*S EENTRO = 0.07866701 eigenvalues EBANDS = -14754.69503166 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2846.20730050 eV energy without entropy = -2846.28596751 energy(sigma->0) = -2846.23352284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) : 0.1910901E+02 (-0.1751133E+02) number of electron 1496.0000064 magnetization augmentation part 59.4838085 magnetization Broyden mixing: rms(total) = 0.40860E+01 rms(broyden)= 0.40806E+01 rms(prec ) = 0.57780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 1.7529 0.4995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -95145.00611663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5424.88355752 PAW double counting = 93440.10125336 -93740.51919734 entropy T*S EENTRO = -0.06578485 eigenvalues EBANDS = -13911.95055056 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2827.09828643 eV energy without entropy = -2827.03250158 energy(sigma->0) = -2827.07635815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2637 total energy-change (2. order) : 0.2875110E+02 (-0.1097025E+02) number of electron 1496.0000079 magnetization augmentation part 60.2122930 magnetization Broyden mixing: rms(total) = 0.23175E+01 rms(broyden)= 0.23112E+01 rms(prec ) = 0.34227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 2.0308 0.7297 0.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -95899.46143543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5463.06984173 PAW double counting = 112822.69552708 -113127.75117323 entropy T*S EENTRO = 0.02579575 eigenvalues EBANDS = -13162.38429364 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2798.34718569 eV energy without entropy = -2798.37298144 energy(sigma->0) = -2798.35578427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.4134560E+01 (-0.5077699E+01) number of electron 1496.0000075 magnetization augmentation part 59.4444132 magnetization Broyden mixing: rms(total) = 0.16705E+01 rms(broyden)= 0.16680E+01 rms(prec ) = 0.23081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 2.1480 0.9003 0.4518 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96135.05785534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5479.98754677 PAW double counting = 122894.80581128 -123201.31974320 entropy T*S EENTRO = -0.05128995 eigenvalues EBANDS = -12938.03564759 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2794.21262597 eV energy without entropy = -2794.16133603 energy(sigma->0) = -2794.19552933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3632850E+01 (-0.2210871E+01) number of electron 1496.0000075 magnetization augmentation part 59.0292635 magnetization Broyden mixing: rms(total) = 0.10468E+01 rms(broyden)= 0.10448E+01 rms(prec ) = 0.12435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.1700 1.2539 0.6485 0.3929 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96268.32883183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5486.32604142 PAW double counting = 128658.66160986 -128964.55085338 entropy T*S EENTRO = -0.06193579 eigenvalues EBANDS = -12808.08435814 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2790.57977581 eV energy without entropy = -2790.51784002 energy(sigma->0) = -2790.55913055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.2239707E+00 (-0.6269781E+00) number of electron 1496.0000078 magnetization augmentation part 59.1585599 magnetization Broyden mixing: rms(total) = 0.76049E+00 rms(broyden)= 0.75901E+00 rms(prec ) = 0.98996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 2.1573 1.6389 0.6891 0.5195 0.3763 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96265.01244600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5486.08150479 PAW double counting = 131654.15720035 -131958.28810933 entropy T*S EENTRO = -0.03289079 eigenvalues EBANDS = -12812.71961621 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2790.35580513 eV energy without entropy = -2790.32291435 energy(sigma->0) = -2790.34484154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) : 0.5714506E+00 (-0.4616213E+00) number of electron 1496.0000076 magnetization augmentation part 59.1451382 magnetization Broyden mixing: rms(total) = 0.44892E+00 rms(broyden)= 0.44745E+00 rms(prec ) = 0.60248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 2.1822 1.9234 0.7290 0.7290 0.4368 0.3271 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96273.07188415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5485.72159689 PAW double counting = 133844.45982268 -134147.06690621 entropy T*S EENTRO = -0.03458657 eigenvalues EBANDS = -12805.25094927 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.78435458 eV energy without entropy = -2789.74976801 energy(sigma->0) = -2789.77282572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.1538601E-01 (-0.2431344E+00) number of electron 1496.0000075 magnetization augmentation part 59.2128487 magnetization Broyden mixing: rms(total) = 0.42306E+00 rms(broyden)= 0.42185E+00 rms(prec ) = 0.63073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.2363 1.8632 0.8329 0.8329 0.4135 0.3744 0.2933 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96286.68316250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5485.97509783 PAW double counting = 135194.56861380 -135496.35316178 entropy T*S EENTRO = -0.06544827 eigenvalues EBANDS = -12792.70023173 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.79974059 eV energy without entropy = -2789.73429232 energy(sigma->0) = -2789.77792450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) : 0.1507994E+00 (-0.2834864E+00) number of electron 1496.0000078 magnetization augmentation part 59.1800862 magnetization Broyden mixing: rms(total) = 0.28391E+00 rms(broyden)= 0.28255E+00 rms(prec ) = 0.41971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 2.2205 1.8136 1.1457 0.6850 0.6114 0.3855 0.3198 0.3198 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96317.69028096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5486.37719991 PAW double counting = 135513.71256897 -135815.39983837 entropy T*S EENTRO = -0.00006520 eigenvalues EBANDS = -12762.10707760 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.64894120 eV energy without entropy = -2789.64887600 energy(sigma->0) = -2789.64891947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.8690851E-01 (-0.7493421E-01) number of electron 1496.0000077 magnetization augmentation part 59.1874999 magnetization Broyden mixing: rms(total) = 0.15528E+00 rms(broyden)= 0.15455E+00 rms(prec ) = 0.23598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8375 2.1787 1.7515 1.4311 0.7108 0.7108 0.4212 0.3774 0.2966 0.2966 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96325.73131695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5486.71181162 PAW double counting = 135592.37985240 -135893.98777194 entropy T*S EENTRO = -0.10529849 eigenvalues EBANDS = -12754.28786139 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.56203270 eV energy without entropy = -2789.45673420 energy(sigma->0) = -2789.52693320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1184001E-01 (-0.1802794E-01) number of electron 1496.0000076 magnetization augmentation part 59.2021790 magnetization Broyden mixing: rms(total) = 0.11570E+00 rms(broyden)= 0.11525E+00 rms(prec ) = 0.16717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8246 1.9643 1.9558 1.6352 0.7484 0.7484 0.5365 0.3971 0.3276 0.2849 0.2849 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96343.11273262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5486.98122155 PAW double counting = 135586.08501583 -135887.64366579 entropy T*S EENTRO = -0.09165952 eigenvalues EBANDS = -12737.22692418 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.55019268 eV energy without entropy = -2789.45853317 energy(sigma->0) = -2789.51963951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1035491E-01 (-0.1163391E-01) number of electron 1496.0000077 magnetization augmentation part 59.1935433 magnetization Broyden mixing: rms(total) = 0.61938E-01 rms(broyden)= 0.61615E-01 rms(prec ) = 0.96155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 2.1797 2.1797 1.4402 0.8357 0.8357 0.6604 0.4502 0.3578 0.3219 0.2985 0.2655 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96357.90823678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5487.24862248 PAW double counting = 135561.72685797 -135863.27539445 entropy T*S EENTRO = -0.10159666 eigenvalues EBANDS = -12722.68864239 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.53983778 eV energy without entropy = -2789.43824112 energy(sigma->0) = -2789.50597222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1407806E-02 (-0.4778575E-02) number of electron 1496.0000077 magnetization augmentation part 59.1819884 magnetization Broyden mixing: rms(total) = 0.46849E-01 rms(broyden)= 0.46682E-01 rms(prec ) = 0.73121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 2.3407 2.3407 1.2753 1.2753 0.7450 0.7450 0.5135 0.4114 0.3454 0.2958 0.2958 0.2532 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96371.52607209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5487.47358670 PAW double counting = 135535.96964078 -135837.45213962 entropy T*S EENTRO = -0.10617604 eigenvalues EBANDS = -12709.35582175 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.53842997 eV energy without entropy = -2789.43225393 energy(sigma->0) = -2789.50303796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1834695E-02 (-0.1987575E-02) number of electron 1496.0000076 magnetization augmentation part 59.1860734 magnetization Broyden mixing: rms(total) = 0.30383E-01 rms(broyden)= 0.30256E-01 rms(prec ) = 0.48534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 2.4721 2.4721 1.4294 1.4294 0.7707 0.7707 0.6168 0.4661 0.4014 0.3139 0.3139 0.2820 0.2535 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96386.14296528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5487.69958343 PAW double counting = 135513.70323458 -135815.13721698 entropy T*S EENTRO = -0.10625039 eigenvalues EBANDS = -12695.01153268 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.53659528 eV energy without entropy = -2789.43034489 energy(sigma->0) = -2789.50117848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4897960E-03 (-0.9711699E-03) number of electron 1496.0000077 magnetization augmentation part 59.1806267 magnetization Broyden mixing: rms(total) = 0.23224E-01 rms(broyden)= 0.23137E-01 rms(prec ) = 0.35567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 2.5496 2.5496 1.5283 1.5283 0.8256 0.8256 0.6741 0.5412 0.4215 0.3683 0.3130 0.3130 0.2753 0.2549 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96399.54495239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5487.92138901 PAW double counting = 135499.88810380 -135801.29853938 entropy T*S EENTRO = -0.10412124 eigenvalues EBANDS = -12681.85751693 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.53708507 eV energy without entropy = -2789.43296383 energy(sigma->0) = -2789.50237799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1510021E-02 (-0.4539056E-03) number of electron 1496.0000077 magnetization augmentation part 59.1760389 magnetization Broyden mixing: rms(total) = 0.15690E-01 rms(broyden)= 0.15622E-01 rms(prec ) = 0.24703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 2.6529 2.6529 1.5964 1.5964 0.9365 0.9365 0.6727 0.6727 0.4733 0.4110 0.3420 0.3138 0.3138 0.2731 0.2554 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96408.07747729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.08613811 PAW double counting = 135469.35122542 -135770.76342184 entropy T*S EENTRO = -0.10596769 eigenvalues EBANDS = -12673.48764385 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.53859509 eV energy without entropy = -2789.43262740 energy(sigma->0) = -2789.50327253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.2554760E-02 (-0.2678945E-03) number of electron 1496.0000077 magnetization augmentation part 59.1772975 magnetization Broyden mixing: rms(total) = 0.12044E-01 rms(broyden)= 0.11991E-01 rms(prec ) = 0.18076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 3.2171 2.5024 1.8176 1.4491 1.1779 0.8445 0.8445 0.7117 0.5412 0.4430 0.3918 0.3237 0.3237 0.2994 0.2735 0.2556 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96415.78880687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.20031334 PAW double counting = 135433.80668457 -135735.22289599 entropy T*S EENTRO = -0.10271141 eigenvalues EBANDS = -12665.89228555 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54114985 eV energy without entropy = -2789.43843844 energy(sigma->0) = -2789.50691272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.2543389E-02 (-0.1286113E-03) number of electron 1496.0000077 magnetization augmentation part 59.1766916 magnetization Broyden mixing: rms(total) = 0.61741E-02 rms(broyden)= 0.61458E-02 rms(prec ) = 0.98237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 3.8248 2.4221 2.0382 1.4274 1.4274 0.8844 0.8844 0.7259 0.6768 0.5208 0.4316 0.3822 0.1860 0.3213 0.3213 0.2556 0.2735 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96420.51427605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.24625814 PAW double counting = 135407.01938306 -135708.42661060 entropy T*S EENTRO = -0.10466729 eigenvalues EBANDS = -12661.22233256 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54369324 eV energy without entropy = -2789.43902596 energy(sigma->0) = -2789.50880415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.2070260E-02 (-0.5809138E-04) number of electron 1496.0000077 magnetization augmentation part 59.1763896 magnetization Broyden mixing: rms(total) = 0.44051E-02 rms(broyden)= 0.43957E-02 rms(prec ) = 0.66117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 4.2242 2.3649 2.0331 1.8988 1.1096 1.0395 1.0395 0.7459 0.7459 0.5208 0.5208 0.4249 0.3781 0.1860 0.3209 0.3209 0.2557 0.2730 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96423.55672419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.25940374 PAW double counting = 135397.23091230 -135698.63454226 entropy T*S EENTRO = -0.10385654 eigenvalues EBANDS = -12658.19950860 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54576350 eV energy without entropy = -2789.44190696 energy(sigma->0) = -2789.51114465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1034549E-02 (-0.2478435E-04) number of electron 1496.0000077 magnetization augmentation part 59.1753522 magnetization Broyden mixing: rms(total) = 0.33809E-02 rms(broyden)= 0.33729E-02 rms(prec ) = 0.52585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9969 4.5473 2.3087 2.3087 1.8799 1.1773 1.1773 0.9303 0.7887 0.7887 0.6096 0.5438 0.4414 0.1860 0.4052 0.3744 0.2557 0.2731 0.3211 0.3211 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96424.71842965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.25347939 PAW double counting = 135399.88726676 -135701.28811700 entropy T*S EENTRO = -0.10425300 eigenvalues EBANDS = -12657.03529660 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54679805 eV energy without entropy = -2789.44254505 energy(sigma->0) = -2789.51204705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.5762544E-03 (-0.1486511E-04) number of electron 1496.0000077 magnetization augmentation part 59.1756910 magnetization Broyden mixing: rms(total) = 0.25684E-02 rms(broyden)= 0.25611E-02 rms(prec ) = 0.38533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 4.9035 2.4060 2.4060 1.7752 1.3789 1.1773 0.9407 0.9407 0.7259 0.7259 0.5570 0.5272 0.4239 0.1860 0.3806 0.2557 0.2732 0.2986 0.3186 0.3186 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96425.25284449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.24711096 PAW double counting = 135400.83782427 -135702.23901240 entropy T*S EENTRO = -0.10397220 eigenvalues EBANDS = -12656.49503250 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54737430 eV energy without entropy = -2789.44340210 energy(sigma->0) = -2789.51271690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.3880016E-03 (-0.9057044E-05) number of electron 1496.0000077 magnetization augmentation part 59.1758418 magnetization Broyden mixing: rms(total) = 0.17446E-02 rms(broyden)= 0.17390E-02 rms(prec ) = 0.26340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 5.2887 2.6018 2.4150 1.7799 1.7799 1.0473 1.0473 1.0161 0.7662 0.7662 0.5724 0.5724 0.4561 0.1860 0.4184 0.3771 0.2557 0.2730 0.3205 0.3205 0.2997 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96425.74364865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.24224528 PAW double counting = 135401.87310033 -135703.27550315 entropy T*S EENTRO = -0.10421104 eigenvalues EBANDS = -12655.99829713 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54776231 eV energy without entropy = -2789.44355126 energy(sigma->0) = -2789.51302529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) :-0.2138109E-03 (-0.4477312E-05) number of electron 1496.0000077 magnetization augmentation part 59.1758332 magnetization Broyden mixing: rms(total) = 0.10806E-02 rms(broyden)= 0.10773E-02 rms(prec ) = 0.16656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 5.5945 2.7655 2.4153 1.8849 1.8849 1.1322 1.1322 0.8544 0.8544 0.7321 0.7321 0.5667 0.5186 0.4342 0.1860 0.3867 0.3867 0.3216 0.3216 0.2557 0.2730 0.2982 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96425.96590598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.23794040 PAW double counting = 135402.80413523 -135704.20804626 entropy T*S EENTRO = -0.10405218 eigenvalues EBANDS = -12655.77059938 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54797612 eV energy without entropy = -2789.44392394 energy(sigma->0) = -2789.51329206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1647 total energy-change (2. order) :-0.8451764E-04 (-0.1686351E-05) number of electron 1496.0000077 magnetization augmentation part 59.1758255 magnetization Broyden mixing: rms(total) = 0.65940E-03 rms(broyden)= 0.65756E-03 rms(prec ) = 0.10261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 5.8128 2.9974 2.4150 2.0605 1.7796 1.2326 1.2326 0.9571 0.9571 0.7512 0.7512 0.5817 0.5817 0.4904 0.1860 0.4354 0.3790 0.3790 0.2557 0.3211 0.3211 0.2729 0.2964 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96426.04265719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.23503804 PAW double counting = 135403.97741964 -135705.38187056 entropy T*S EENTRO = -0.10413384 eigenvalues EBANDS = -12655.69040877 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54806063 eV energy without entropy = -2789.44392679 energy(sigma->0) = -2789.51334935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.4234734E-04 (-0.9169354E-06) number of electron 1496.0000077 magnetization augmentation part 59.1758893 magnetization Broyden mixing: rms(total) = 0.42461E-03 rms(broyden)= 0.42361E-03 rms(prec ) = 0.67894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 6.0407 3.2835 2.4680 2.2309 1.6624 1.6624 1.0654 1.0654 1.0016 0.7922 0.7922 0.6995 0.5960 0.5516 0.4863 0.4315 0.1860 0.3776 0.3776 0.2557 0.3212 0.3212 0.2729 0.2964 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96426.02025536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.23244714 PAW double counting = 135405.35516885 -135706.75946006 entropy T*S EENTRO = -0.10406661 eigenvalues EBANDS = -12655.71048899 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54810298 eV energy without entropy = -2789.44403637 energy(sigma->0) = -2789.51341411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1750998E-04 (-0.4906495E-06) number of electron 1496.0000077 magnetization augmentation part 59.1758866 magnetization Broyden mixing: rms(total) = 0.26629E-03 rms(broyden)= 0.26569E-03 rms(prec ) = 0.40798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 6.2195 3.6030 2.4611 2.2763 1.7821 1.7821 1.1199 1.1199 0.9250 0.9250 0.7441 0.7441 0.6881 0.5445 0.5445 0.4706 0.1860 0.4261 0.3766 0.3766 0.3212 0.3212 0.2557 0.2729 0.2964 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96425.99704105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.23144875 PAW double counting = 135406.01698900 -135707.42123388 entropy T*S EENTRO = -0.10413423 eigenvalues EBANDS = -12655.73270114 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54812049 eV energy without entropy = -2789.44398627 energy(sigma->0) = -2789.51340908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.5189446E-05 (-0.2263236E-06) number of electron 1496.0000077 magnetization augmentation part 59.1758866 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 37467.66560217 -Hartree energ DENC = -96425.99324814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5488.23191719 PAW double counting = 135405.80308791 -135707.20750297 entropy T*S EENTRO = -0.10412067 eigenvalues EBANDS = -12655.73681106 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2789.54812568 eV energy without entropy = -2789.44400501 energy(sigma->0) = -2789.51341879 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -56.3363 2 -55.8089 3 -57.0363 4 -56.4212 5 -55.8246 6 -58.0715 7 -56.3588 8 -57.8343 9 -59.2712 10 -56.8633 11 -54.9267 12 -54.3701 13 -54.9759 14 -53.9766 15 -54.1862 16 -54.8654 17 -55.5679 18 -55.8293 19 -54.9543 20 -54.2376 21 -54.5002 22 -53.7705 23 -55.3956 24 -55.1066 25 -53.7096 26 -53.9769 27 -54.0651 28 -54.5575 29 -55.2392 30 -55.7830 31 -57.4353 32 -54.1534 33 -57.4807 34 -55.2692 35 -54.5976 36 -55.1421 37 -53.9936 38 -53.8852 39 -54.4072 40 -53.9904 41 -54.4060 42 -53.4089 43 -53.9492 44 -54.2969 45 -54.3947 46 -54.2476 47 -54.0035 48 -53.9782 49 -54.4209 50 -56.0561 51 -55.8918 52 -57.4319 53 -54.0259 54 -53.5532 55 -54.0988 56 -53.4773 57 -53.7262 58 -54.0195 59 -54.5257 60 -54.7526 61 -55.4114 62 -54.3835 63 -54.1830 64 -54.3059 65 -54.5908 66 -55.5077 67 -55.2882 68 -53.9097 69 -54.1118 70 -53.9764 71 -54.0769 72 -54.2033 73 -54.1805 74 -53.6784 75 -53.7068 76 -53.2552 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-37.0425 310 -36.7501 311 -37.1152 312 -37.1131 313 -37.0724 314 -37.1076 315 -37.2219 316 -37.0225 317 -40.6429 318 -38.3649 319 -39.1552 320 -41.9650 321 -37.9297 322 -37.1761 323 -39.5006 324 -38.2705 325 -36.9668 326 -37.5309 327 -37.4843 328 -37.5871 329 -39.5696 330 -37.4332 331 -37.1078 332 -37.3565 333 -37.3099 334 -38.2881 335 -39.0914 336 -38.2495 337 -38.3920 338 -38.8321 339 -37.3796 340 -37.0117 341 -37.5072 342 -36.9371 343 -39.7183 344 -37.8964 345 -38.4369 346 -38.9014 347 -37.1986 348 -37.6064 349 -37.6918 350 -43.2291 351 -37.3094 352 -38.0986 353 -38.3184 354 -42.4556 355 -38.4873 356 -37.8769 357 -38.9729 358 -38.2417 359 -37.9057 360 -37.9787 361 -37.2466 362 -36.6200 363 -37.1528 364 -37.9027 365 -36.6410 366 -37.0175 367 -37.4670 368 -37.2021 369 -36.8761 370 -36.1990 371 -36.3815 372 -36.6878 373 -36.2720 374 -37.0506 375 -37.9872 376 -36.9435 377 -37.4403 378 -37.1892 379 -37.2306 380 -37.0614 381 -37.6987 382 -37.6836 383 -37.5520 384 -37.9603 385 -37.4915 386 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-81.8441 464 -81.7547 465 -84.5043 466 -83.3501 467 -80.6548 468 -80.7872 469 -81.7805 470 -80.9642 471 -70.5841 472 -70.5899 473 -70.9582 474 -70.2404 475 -70.1393 476 -70.1026 477 -71.2673 478 -70.8510 479 -70.4036 480 -70.0185 481 -70.3157 482 -69.8896 E-fermi : 1.5541 XC(G=0): -7.3943 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8128 2.00000 2 -30.9472 2.00000 3 -30.7354 2.00000 4 -28.7301 2.00000 5 -28.1688 2.00000 6 -27.4750 2.00000 7 -27.0722 2.00000 8 -26.1327 2.00000 9 -25.8120 2.00000 10 -25.7185 2.00000 11 -25.4899 2.00000 12 -25.4397 2.00000 13 -25.0255 2.00000 14 -24.8820 2.00000 15 -24.7217 2.00000 16 -24.6736 2.00000 17 -24.6548 2.00000 18 -24.0729 2.00000 19 -23.8959 2.00000 20 -23.7722 2.00000 21 -23.7620 2.00000 22 -22.8371 2.00000 23 -22.6824 2.00000 24 -22.4430 2.00000 25 -21.7387 2.00000 26 -21.5453 2.00000 27 -21.2176 2.00000 28 -21.1560 2.00000 29 -21.0291 2.00000 30 -21.0027 2.00000 31 -20.9311 2.00000 32 -20.9215 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5.67143 1.26106 -1.139848 -0.313569 -0.216593 13.76151 17.14507 6.28401 0.198837 -3.811838 -3.468720 14.91157 8.94445 12.40164 1.539313 1.140278 -1.514572 13.59858 11.00232 16.35340 -4.825437 1.763091 -1.666574 9.70289 2.01685 0.44057 -1.231401 -3.792198 -3.879356 12.36116 15.73791 12.60762 -2.710328 -1.728622 -4.445963 4.25675 15.10651 1.62982 -5.546429 -7.092013 -8.423784 10.15603 5.25407 10.43686 -2.519982 1.423474 1.590289 2.13577 10.83624 16.84627 0.718854 -0.525987 -0.827040 7.90566 13.07917 1.32469 -0.342915 -1.096899 -2.719703 5.59618 0.90235 10.16366 -4.183072 -6.408310 3.352128 ----------------------------------------------------------------------------------- total drift: -0.009854 0.010333 0.063259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2789.5481256808 eV energy without entropy= -2789.4440050128 energy(sigma->0) = -2789.51341879 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) : 0.8878350E+03 (-0.6280790E+04) number of electron 1495.9999955 magnetization augmentation part 59.9463949 magnetization free energy = -0.190171309008E+04 energy without entropy= -0.190179930501E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.8322963E+03 (-0.8240707E+03) number of electron 1495.9999950 magnetization augmentation part 68.8981632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 0.7179 free energy = -0.273400934835E+04 energy without entropy= -0.273410225130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) : 0.3977442E+02 (-0.8942951E+02) number of electron 1495.9999961 magnetization augmentation part 67.4974493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 0.8243 0.8243 free energy = -0.269423492710E+04 energy without entropy= -0.269426885264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1582489E+02 (-0.2147611E+02) number of electron 1495.9999997 magnetization augmentation part 65.3662463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 1.0267 1.0267 0.4446 free energy = -0.267841003435E+04 energy without entropy= -0.267824617472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1396068E+02 (-0.9563904E+01) number of electron 1495.9999984 magnetization augmentation part 64.2152437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 1.1610 1.1610 0.4453 0.4453 free energy = -0.266444934963E+04 energy without entropy= -0.266443100078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.3134591E+01 (-0.3471017E+01) number of electron 1495.9999975 magnetization augmentation part 63.7310896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 1.2099 1.2099 0.5610 0.5610 0.3234 free energy = -0.266131475830E+04 energy without entropy= -0.266124688724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1484249E+01 (-0.9147315E+00) number of electron 1495.9999993 magnetization augmentation part 63.5980232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 1.3887 1.3887 0.6990 0.6990 0.3467 0.3467 free energy = -0.265983050880E+04 energy without entropy= -0.265962439304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.3262098E+00 (-0.5799493E+00) number of electron 1495.9999979 magnetization augmentation part 63.8386387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 1.6608 1.6608 0.8351 0.8351 0.4017 0.4017 0.2963 free energy = -0.266015671863E+04 energy without entropy= -0.266012076894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.9954848E+00 (-0.9751114E+00) number of electron 1495.9999989 magnetization augmentation part 63.6713686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 1.9223 1.4289 0.9006 0.9006 0.4947 0.3984 0.3984 0.2759 free energy = -0.265916123380E+04 energy without entropy= -0.265916118322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.7053908E+00 (-0.2641489E+00) number of electron 1495.9999983 magnetization augmentation part 63.4193052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7932 2.0374 1.3696 0.9124 0.9124 0.5340 0.4210 0.4210 0.2658 0.2658 free energy = -0.265845584300E+04 energy without entropy= -0.265832486830E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1579105E+00 (-0.1635079E+00) number of electron 1495.9999988 magnetization augmentation part 63.3687628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 2.0896 1.3700 0.9264 0.9264 0.5691 0.5691 0.3720 0.3720 0.2888 0.2515 free energy = -0.265829793255E+04 energy without entropy= -0.265813569815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2241531E-01 (-0.4975143E-01) number of electron 1495.9999985 magnetization augmentation part 63.3974106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 2.1086 1.4565 1.0032 1.0032 0.7151 0.7151 0.4125 0.4125 0.3425 0.2989 0.2069 free energy = -0.265827551724E+04 energy without entropy= -0.265810320622E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 13) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.2633572E-02 (-0.3052500E-01) number of electron 1495.9999983 magnetization augmentation part 63.3724435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 2.1287 1.5425 1.0271 1.0271 0.7199 0.7199 0.5341 0.3848 0.3848 0.3054 0.2563 0.2049 free energy = -0.265827288367E+04 energy without entropy= -0.265807462155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 14) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.8381278E-02 (-0.9352066E-02) number of electron 1495.9999987 magnetization augmentation part 63.3628591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7803 2.2160 1.7362 1.0502 1.0502 0.7955 0.7955 0.6048 0.5184 0.3456 0.3456 0.3023 0.2033 0.1801 free energy = -0.265826450240E+04 energy without entropy= -0.265808991111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 15) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.4921471E-02 (-0.8193813E-02) number of electron 1495.9999985 magnetization augmentation part 63.3646757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 2.3693 1.6213 1.2298 0.8950 0.8950 0.9686 0.5808 0.5808 0.3699 0.3699 0.3050 0.3011 0.2029 0.1697 free energy = -0.265825958092E+04 energy without entropy= -0.265807130329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 16) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3737731E-02 (-0.3286757E-02) number of electron 1495.9999985 magnetization augmentation part 63.3751356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 2.4101 1.7555 1.3606 1.0106 0.9304 0.9304 0.6308 0.6308 0.4610 0.3424 0.3424 0.2975 0.2726 0.2031 0.1682 free energy = -0.265825584319E+04 energy without entropy= -0.265807143692E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 17) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.6551533E-04 (-0.2514942E-02) number of electron 1495.9999986 magnetization augmentation part 63.3628643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 2.5781 1.8067 1.4300 0.9771 0.9771 0.8147 0.8147 0.5736 0.5736 0.3506 0.3506 0.3449 0.2819 0.2225 0.2020 0.1668 free energy = -0.265825590871E+04 energy without entropy= -0.265807284777E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 18) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1074632E-02 (-0.5106021E-03) number of electron 1495.9999985 magnetization augmentation part 63.3737905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7823 2.6146 1.7005 1.7005 0.9912 0.9912 0.8556 0.8556 0.5793 0.5793 0.5334 0.3544 0.3544 0.3121 0.2855 0.2235 0.2010 0.1672 free energy = -0.265825483408E+04 energy without entropy= -0.265806649911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 19) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4275632E-03 (-0.1562448E-03) number of electron 1495.9999985 magnetization augmentation part 63.3738627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7936 2.6596 1.8294 1.8294 0.9545 0.9545 0.9564 0.9564 0.6662 0.6662 0.4888 0.4428 0.3497 0.3497 0.3082 0.2829 0.2223 0.2009 0.1672 free energy = -0.265825526164E+04 energy without entropy= -0.265806988667E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 20) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.5789228E-03 (-0.9773863E-04) number of electron 1495.9999985 magnetization augmentation part 63.3735080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8078 2.7737 2.0861 1.6377 1.1196 1.1196 0.9603 0.9603 0.6750 0.6750 0.5505 0.5505 0.3554 0.3554 0.3529 0.3069 0.2801 0.2217 0.2008 0.1672 free energy = -0.265825584056E+04 energy without entropy= -0.265807067471E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 21) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.5200673E-03 (-0.5924207E-04) number of electron 1495.9999985 magnetization augmentation part 63.3734697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 2.8634 2.2049 1.6530 1.2027 1.2027 0.9780 0.9780 0.7126 0.7126 0.5699 0.5699 0.4661 0.3510 0.3510 0.3061 0.3061 0.2743 0.2220 0.2008 0.1672 free energy = -0.265825636063E+04 energy without entropy= -0.265806888797E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 22) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4476502E-03 (-0.3110139E-04) number of electron 1495.9999985 magnetization augmentation part 63.3732867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 3.0029 2.3637 1.5974 1.5974 1.0474 0.9773 0.9773 0.8331 0.8331 0.5987 0.5987 0.4420 0.4420 0.3451 0.3451 0.2986 0.2986 0.2724 0.2218 0.2008 0.1672 free energy = -0.265825680828E+04 energy without entropy= -0.265807162912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 23) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.3855008E-03 (-0.1571538E-04) number of electron 1495.9999985 magnetization augmentation part 63.3727340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 3.2706 2.5571 1.8480 1.6199 1.0324 1.0324 0.9850 0.9850 0.7626 0.7626 0.5969 0.5969 0.4325 0.4325 0.3443 0.3443 0.2954 0.2954 0.2710 0.2218 0.2008 0.1672 free energy = -0.265825719378E+04 energy without entropy= -0.265807065653E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 24) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.2800901E-03 (-0.7577003E-05) number of electron 1495.9999985 magnetization augmentation part 63.3724693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 3.8656 2.5612 1.8897 1.8897 1.1393 1.1393 0.9478 0.9478 0.9098 0.7205 0.7205 0.5857 0.5857 0.4307 0.4307 0.3443 0.3443 0.2956 0.2956 0.2707 0.2218 0.2008 0.1672 free energy = -0.265825747387E+04 energy without entropy= -0.265807140722E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 25) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) :-0.1182200E-03 (-0.4001778E-05) number of electron 1495.9999985 magnetization augmentation part 63.3730372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 4.2206 2.6411 1.9522 1.9522 1.1847 1.1847 0.9743 0.9743 0.8339 0.8339 0.6415 0.6415 0.5934 0.5934 0.4262 0.4262 0.3442 0.3442 0.2956 0.2956 0.2706 0.2218 0.2008 0.1672 free energy = -0.265825759209E+04 energy without entropy= -0.265807150208E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 26) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.3760938E-04 (-0.1355348E-05) number of electron 1495.9999985 magnetization augmentation part 63.3728983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 4.5663 2.6633 2.0474 2.0474 1.1946 1.1946 1.0377 1.0377 0.9125 0.9125 0.7210 0.7210 0.5838 0.5838 0.4848 0.4275 0.4275 0.3443 0.3443 0.2955 0.2955 0.2705 0.2218 0.2008 0.1672 free energy = -0.265825762970E+04 energy without entropy= -0.265807163454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 27) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1980347E-04 (-0.6419958E-06) number of electron 1495.9999985 magnetization augmentation part 63.3728019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 4.9202 2.6943 2.2833 2.0080 1.3590 1.1286 1.1286 1.0938 0.9514 0.9514 0.7467 0.7467 0.5807 0.5807 0.5981 0.4364 0.4306 0.4306 0.3444 0.3444 0.2956 0.2956 0.2705 0.2218 0.2008 0.1672 free energy = -0.265825764950E+04 energy without entropy= -0.265807157835E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 28) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.1044676E-04 (-0.3303548E-06) number of electron 1495.9999985 magnetization augmentation part 63.3726484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 5.2184 2.7052 2.5213 1.9592 1.5680 1.1351 1.1351 1.0040 1.0040 0.8608 0.8608 0.8248 0.7199 0.5904 0.5904 0.5716 0.4302 0.4302 0.4027 0.3443 0.3443 0.1672 0.2008 0.2218 0.2955 0.2955 0.2705 free energy = -0.265825765995E+04 energy without entropy= -0.265807159348E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 29) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.4700531E-05 (-0.1456059E-06) number of electron 1495.9999985 magnetization augmentation part 63.3726484 magnetization free energy = -0.265825766465E+04 energy without entropy= -0.265807160252E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -55.7476 2 -54.7871 3 -55.2963 4 -55.6669 5 -54.7919 6 -56.1268 7 -59.0334 8 -56.8400 9 -57.7268 10 -55.6491 11 -54.9064 12 -54.2876 13 -54.5720 14 -54.3758 15 -54.3023 16 -55.2946 17 -55.0146 18 -55.6629 19 -55.1677 20 -54.5974 21 -54.5448 22 -54.0219 23 -55.6088 24 -55.4522 25 -53.8504 26 -53.4897 27 -53.8882 28 -54.3268 29 -54.5550 30 -55.3327 31 -56.3250 32 -54.2290 33 -55.7002 34 -54.6347 35 -55.5351 36 -55.2938 37 -54.0196 38 -53.6571 39 -54.6116 40 -53.8253 41 -54.1392 42 -53.6900 43 -54.1159 44 -54.3984 45 -54.3567 46 -54.3542 47 -54.0864 48 -54.1057 49 -54.4750 50 -57.3869 51 -57.7544 52 -57.5660 53 -54.1191 54 -53.8834 55 -53.8805 56 -53.5543 57 -53.9441 58 -53.8390 59 -54.7429 60 -54.5600 61 -55.2925 62 -53.9038 63 -53.9933 64 -54.1397 65 -54.3949 66 -55.6450 67 -55.2832 68 -53.7278 69 -54.0203 70 -53.7570 71 -53.9480 72 -54.1608 73 -54.3891 74 -53.8201 75 -53.8313 76 -53.6483 77 -53.4630 78 -55.5450 79 -55.4691 80 -53.9873 81 -54.2290 82 -54.0116 83 -53.5773 84 -53.7467 85 -53.5971 86 -55.0861 87 -55.3567 88 -54.3523 89 -54.8989 90 -54.5483 91 -54.6625 92 -55.4421 93 -58.1445 94 -57.0203 95 -56.1678 96 -54.7083 97 -54.8875 98 -54.6315 99 -54.1413 100 -54.1963 101 -54.0759 102 -54.7329 103 -55.4124 104 -55.3877 105 -54.2115 106 -53.9856 107 -54.1629 108 -54.0036 109 -55.6036 110 -55.2258 111 -54.2411 112 -54.4396 113 -53.3887 114 -53.2816 115 -55.4963 116 -54.5643 117 -54.0698 118 -53.6927 119 -54.1772 120 -55.4813 121 -56.0126 122 -55.4949 123 -54.5196 124 -53.4705 125 -53.9358 126 -54.2239 127 -53.2508 128 -53.5763 129 -54.3921 130 -53.8231 131 -53.8144 132 -54.2485 133 -53.8593 134 -54.0354 135 -54.9868 136 -56.0026 137 -58.0305 138 -57.9020 139 -58.3102 140 -57.2263 141 -55.5207 142 -55.2190 143 -54.3966 144 -54.6337 145 -55.6296 146 -55.0475 147 -55.3978 148 -54.2919 149 -54.9670 150 -54.0934 151 -53.9119 152 -54.3935 153 -55.5425 154 -54.4184 155 -54.0280 156 -53.6474 157 -53.4046 158 -54.1551 159 -53.9354 160 -53.3905 161 -52.8586 162 -52.9484 163 -53.2465 164 -55.1976 165 -55.9959 166 -53.3346 167 -53.8190 168 -53.5922 169 -53.8155 170 -52.7208 171 -53.0437 172 -54.7352 173 -54.3161 174 -54.3003 175 -54.0649 176 -54.2522 177 -54.3545 178 -54.7354 179 -58.1233 180 -57.7488 181 -58.0717 182 -54.1332 183 -53.7275 184 -53.1185 185 -53.1590 186 -53.5829 187 -53.0763 188 -54.0726 189 -54.0778 190 -54.4306 191 -53.6314 192 -53.3616 193 -53.4545 194 -52.9683 195 -55.2468 196 -55.4506 197 -53.8808 198 -53.9206 199 -53.6684 200 -54.1061 201 -54.7668 202 -54.6601 203 -53.8933 204 -54.6033 205 -55.3116 206 -55.2545 207 -55.0809 208 -64.6281 209 -54.9101 210 -54.7559 211 -55.8730 212 -54.4914 213 -53.9573 214 -54.9068 215 -54.8128 216 -54.7740 217 -55.0206 218 -55.4704 219 -54.5648 220 -55.2554 221 -55.9501 222 -56.1343 223 -56.7656 224 -58.5465 225 -55.4054 226 -54.8889 227 -54.5948 228 -55.1934 229 -55.3756 230 -55.2578 231 -55.3813 232 -55.7313 233 -55.4224 234 -54.2269 235 -53.8458 236 -54.2574 237 -54.1791 238 -55.3223 239 -55.4638 240 -54.4320 241 -54.5510 242 -54.3953 243 -55.4899 244 -55.4303 245 -54.7849 246 -54.4794 247 -55.2846 248 -54.0356 249 -53.9979 250 -54.9773 251 -55.3456 252 -54.0499 253 -53.9625 254 -54.2345 255 -54.1948 256 -55.3450 257 -54.1371 258 -54.6536 259 -37.7187 260 -39.3421 261 -39.8824 262 -37.5910 263 -37.7301 264 -37.5260 265 -37.0472 266 -36.7732 267 -38.0452 268 -38.5312 269 -38.1920 270 -37.4193 271 -38.9924 272 -37.1461 273 -37.5912 274 -37.2713 275 -38.8503 276 -38.1337 277 -38.5092 278 -36.4206 279 -37.4396 280 -37.7594 281 -36.5080 282 -37.5954 283 -37.6969 284 -45.0647 285 -38.4444 286 -37.8614 287 -37.3935 288 -37.2012 289 -36.9659 290 -36.6936 291 -36.9765 292 -36.5814 293 -37.2225 294 -36.5908 295 -36.6466 296 -37.7054 297 -37.7340 298 -37.6095 299 -37.2942 300 -37.5126 301 -37.2371 302 -37.4787 303 -37.0672 304 -36.6020 305 -37.4126 306 -36.8462 307 -36.7304 308 -36.5635 309 -36.8953 310 -35.7658 311 -37.1635 312 -36.9715 313 -36.9779 314 -36.7871 315 -36.6334 316 -36.5173 317 -37.6069 318 -36.8637 319 -37.7996 320 -37.6116 321 -36.7051 322 -36.8324 323 -38.1440 324 -36.0193 325 -37.5129 326 -37.1851 327 -37.1760 328 -37.1416 329 -36.6337 330 -37.9937 331 -37.3462 332 -37.5484 333 -37.2792 334 -37.2365 335 -38.2803 336 -36.8895 337 -38.8440 338 -36.6575 339 -37.0590 340 -36.9393 341 -36.8618 342 -36.7877 343 -37.1423 344 -37.9066 345 -37.2666 346 -39.6214 347 -38.4010 348 -37.2052 349 -39.1107 350 -38.9191 351 -40.0342 352 -36.9052 353 -37.5721 354 -37.2010 355 -39.6813 356 -37.4775 357 -37.1677 358 -37.3143 359 -37.5223 360 -37.1215 361 -36.3668 362 -36.8461 363 -37.3017 364 -37.3832 365 -36.3854 366 -36.7352 367 -37.3646 368 -36.3728 369 -36.5148 370 -36.1611 371 -36.2944 372 -36.4606 373 -36.5677 374 -36.8551 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-0.818564 -0.066399 1.61908 13.45327 9.72088 -12.444996 -0.681266 2.454573 3.18593 13.57957 10.31224 -1.606262 0.176625 3.052278 5.99369 4.02529 9.16850 1.127166 -2.246679 0.243964 5.56566 1.90775 10.01232 -0.184095 -2.870458 0.757004 -0.06042 3.92958 16.83730 37.285788 -58.468790 -26.295434 16.29507 7.62912 2.92961 -0.122229 -1.428421 -3.440676 0.45819 11.95356 13.81946 -0.021239 -1.900390 0.658434 8.31855 16.36808 9.54354 6.169188 1.963767 0.997955 14.40485 11.25461 12.14623 -2.882277 40.121455 17.737555 15.13166 6.76856 11.49007 15.490165 -55.709300 8.496872 13.64118 5.68311 5.65397 0.841082 0.855009 -0.458726 4.27413 4.82570 4.99118 -2.909026 -1.177232 -1.605974 8.90316 3.11665 15.67091 -41.659266 12.411324 -30.322772 11.22973 1.32462 2.16128 -0.851758 1.050870 -2.927837 14.81937 15.58195 2.51861 0.457175 -1.303742 0.721148 15.34593 8.78319 0.67189 3.548675 -4.289494 5.834224 6.54785 15.24145 1.45548 7.254751 -1.595021 7.678700 2.13479 15.39184 0.75583 -96.080127 16.973738 9.898031 0.97634 16.68813 10.29253 3.463433 -9.253634 4.494721 5.33052 17.12021 2.59934 -22.784150 -4.128592 14.436393 3.76169 12.35144 16.05275 27.686093 56.989385 3.767396 1.07590 8.74539 16.85060 -39.436619 -36.530547 25.173141 14.45483 2.79622 8.13348 8.300470 -1.372388 -6.465799 3.66614 13.60958 5.74882 -20.480631 -189.027787 131.627613 7.41714 1.02936 11.88259 -6.536347 -3.123249 -0.107669 4.05149 0.33785 8.59314 -0.125697 3.794931 -0.470203 8.69050 13.05809 6.88946 5.078887 -1.061093 0.845549 16.94070 13.18669 4.30658 -1.230828 0.978527 -0.305551 10.90500 6.08069 14.09640 -0.162661 -0.566868 0.619748 12.23045 6.23490 12.49384 -1.576668 -5.580364 -1.457952 12.77609 10.36571 5.67972 0.034180 -0.000442 -0.175835 11.30916 11.17891 7.11172 -0.451560 -0.260357 0.163067 15.79509 5.01100 13.70730 -0.341954 0.753676 -1.506232 14.11920 3.77282 12.10748 0.166936 -0.316626 -1.932534 4.83412 14.76632 12.87380 -1.149356 -2.760622 -2.190010 5.75280 16.84477 13.16631 -6.730036 22.316158 -22.136501 4.73969 8.97590 10.88900 -2.775619 -0.642215 -1.462503 6.56547 9.42641 11.68485 10.172850 25.687949 -1.558848 5.05257 11.74640 12.50769 5.260881 -6.826507 -0.610648 7.72898 11.77747 12.05006 1.119010 -2.062790 1.554835 14.47175 16.70181 14.08903 -1.985973 3.090314 1.231808 16.94178 5.65630 1.25061 4.745056 -1.125711 3.272786 13.77111 16.96118 6.11667 -3.016293 5.402035 0.089824 14.98583 8.99946 12.32857 2.625601 -0.363010 2.382176 13.36579 11.08738 16.27300 3.234669 -1.657142 6.260853 9.64349 1.83391 0.25342 1.316684 -2.175987 2.884170 12.23041 15.65452 12.39314 -1.357460 1.235396 -1.891485 3.98918 14.76437 1.22344 8.916137 -7.944632 14.031667 10.03446 5.32274 10.51358 7.742012 -3.648332 -3.822264 2.17045 10.81086 16.80638 -2.003997 1.933403 3.878058 7.88912 13.02626 1.19348 3.850126 2.156880 8.286795 5.39438 0.59319 10.32537 9.305487 20.965318 9.761899 ----------------------------------------------------------------------------------- total drift: -0.008104 0.075119 0.050062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2658.2576646513 eV energy without entropy= -2658.0716025196 energy(sigma->0) = -2658.19564394 d Force =-0.2105199E+03[-0.101E+04, 0.592E+03] d Energy =-0.1312905E+03-0.792E+02 d Force = 0.7722824E+04[ 0.301E+04, 0.124E+05] d Ewald = 0.7431301E+04 0.292E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 131.290461 1 .order 210.519896 -592.358963 1013.398755 (g-gl).g = 0.592E+03 g.g = 0.592E+03 gl.gl = 0.000E+00 g(Force) = 0.592E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.44191 (harmonic = 0.36890) maximal distance =0.41671279 next E = -2927.269842 (d E =-137.72172) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.4676850E+02 (-0.2847011E+04) number of electron 1495.9999848 magnetization augmentation part 58.2639820 magnetization free energy = -0.270502615937E+04 energy without entropy= -0.270505228474E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.2401587E+03 (-0.2856786E+03) number of electron 1495.9999858 magnetization augmentation part 63.4586494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 0.6936 free energy = -0.294518487789E+04 energy without entropy= -0.294515432876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) : 0.1881902E+02 (-0.2145498E+02) number of electron 1495.9999856 magnetization augmentation part 62.2022549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7620 0.7620 0.7620 free energy = -0.292636586171E+04 energy without entropy= -0.292626071383E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.4114678E+01 (-0.9217820E+01) number of electron 1495.9999874 magnetization augmentation part 61.2524785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 1.0373 1.0373 0.3966 free energy = -0.292225118368E+04 energy without entropy= -0.292221177485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.3707141E+01 (-0.3380081E+01) number of electron 1495.9999867 magnetization augmentation part 60.6340108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7889 1.1287 1.1287 0.4490 0.4490 free energy = -0.291854404281E+04 energy without entropy= -0.291845358957E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5304151E+00 (-0.1020186E+01) number of electron 1495.9999863 magnetization augmentation part 60.6176574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 1.3277 1.3277 0.6338 0.6338 0.3534 free energy = -0.291801362770E+04 energy without entropy= -0.291794674992E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) :-0.5630007E+00 (-0.7364364E+00) number of electron 1495.9999875 magnetization augmentation part 60.6572787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 1.6073 1.6073 0.7800 0.7800 0.4056 0.2845 free energy = -0.291857662842E+04 energy without entropy= -0.291859947627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.6223139E+00 (-0.5361627E+00) number of electron 1495.9999871 magnetization augmentation part 60.6691224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 2.1181 1.2511 0.8334 0.8334 0.3945 0.3945 0.2879 free energy = -0.291795431456E+04 energy without entropy= -0.291776632043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) : 0.7988798E+00 (-0.3996820E+00) number of electron 1495.9999868 magnetization augmentation part 60.5325981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 2.3008 1.1066 0.9015 0.9015 0.4894 0.4894 0.3593 0.2541 free energy = -0.291715543472E+04 energy without entropy= -0.291711514918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.4663956E-01 (-0.1511673E+00) number of electron 1495.9999871 magnetization augmentation part 60.4737634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 2.3380 1.0591 0.9420 0.9420 0.5545 0.3757 0.3526 0.3526 0.2669 free energy = -0.291710879516E+04 energy without entropy= -0.291697961025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.6442166E-01 (-0.3194854E-01) number of electron 1495.9999868 magnetization augmentation part 60.4562411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 2.3224 0.9924 0.9924 0.8614 0.6812 0.6812 0.3674 0.3674 0.3136 0.2576 free energy = -0.291704437351E+04 energy without entropy= -0.291689423876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.1667655E-03 (-0.8414904E-02) number of electron 1495.9999867 magnetization augmentation part 60.4713064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 2.3258 1.1629 1.1629 0.7852 0.7852 0.8081 0.4459 0.4459 0.3127 0.3127 0.2605 free energy = -0.291704454027E+04 energy without entropy= -0.291688815668E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.6080612E-02 (-0.3744787E-02) number of electron 1495.9999869 magnetization augmentation part 60.4697552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8228 2.3550 1.6390 1.2948 0.8343 0.8343 0.7758 0.5607 0.4144 0.3843 0.2782 0.2651 0.2374 free energy = -0.291705062088E+04 energy without entropy= -0.291690135847E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 14) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3309304E-02 (-0.7692205E-02) number of electron 1495.9999868 magnetization augmentation part 60.4730917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 2.4339 1.8375 1.3197 0.8366 0.8366 0.8405 0.6262 0.4003 0.4003 0.3342 0.2989 0.2647 0.1889 free energy = -0.291704731158E+04 energy without entropy= -0.291687429052E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 15) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.6967722E-03 (-0.1832182E-02) number of electron 1495.9999867 magnetization augmentation part 60.4764646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 2.5118 1.8470 1.4196 0.8728 0.8728 0.8834 0.6275 0.5282 0.4073 0.3427 0.3427 0.2601 0.2601 0.1898 free energy = -0.291704661481E+04 energy without entropy= -0.291688191380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 16) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1571768E-03 (-0.5049669E-03) number of electron 1495.9999868 magnetization augmentation part 60.4737572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8028 2.5748 1.8148 1.4935 0.9114 0.9114 0.8057 0.8057 0.5326 0.4114 0.4114 0.3566 0.3038 0.2604 0.2604 0.1886 free energy = -0.291704677198E+04 energy without entropy= -0.291688254139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 17) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4861681E-03 (-0.1665854E-03) number of electron 1495.9999868 magnetization augmentation part 60.4755335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 2.5923 1.6849 1.6849 0.9849 0.9849 0.8240 0.8240 0.6314 0.4658 0.4658 0.3493 0.3493 0.3032 0.2632 0.2520 0.1890 free energy = -0.291704725815E+04 energy without entropy= -0.291688365507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 18) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.6001271E-03 (-0.4757059E-04) number of electron 1495.9999868 magnetization augmentation part 60.4752150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 2.5976 1.7469 1.7469 1.0758 1.0758 0.8327 0.8327 0.7046 0.4981 0.4981 0.3956 0.3634 0.3236 0.2964 0.2638 0.2508 0.1888 free energy = -0.291704785828E+04 energy without entropy= -0.291688240593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 19) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.4893471E-03 (-0.4120663E-04) number of electron 1495.9999868 magnetization augmentation part 60.4760221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 2.6272 1.8571 1.8571 1.1511 1.1511 0.8759 0.8759 0.6888 0.6888 0.4594 0.4594 0.3532 0.3532 0.3003 0.1888 0.2631 0.2631 0.2405 free energy = -0.291704834763E+04 energy without entropy= -0.291688466249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 20) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.4548981E-03 (-0.2266032E-04) number of electron 1495.9999868 magnetization augmentation part 60.4763450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 2.6351 2.2034 1.8843 1.2610 1.0242 0.9208 0.9208 0.8023 0.8023 0.5196 0.4482 0.4482 0.3469 0.3469 0.2981 0.1888 0.2588 0.2588 0.2341 free energy = -0.291704880252E+04 energy without entropy= -0.291688376376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 21) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.3645254E-03 (-0.1053958E-04) number of electron 1495.9999868 magnetization augmentation part 60.4763315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8364 2.7138 2.4684 1.5921 1.5921 0.9699 0.9699 0.9155 0.8244 0.8244 0.6038 0.4640 0.4640 0.3918 0.3470 0.3470 0.2982 0.1888 0.2596 0.2596 0.2342 free energy = -0.291704916705E+04 energy without entropy= -0.291688484040E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 22) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) :-0.1630900E-03 (-0.5818342E-05) number of electron 1495.9999868 magnetization augmentation part 60.4762733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 2.7777 2.5794 1.6497 1.6497 1.0401 1.0401 0.8653 0.8653 0.7630 0.7630 0.5493 0.4479 0.4479 0.3449 0.3449 0.3451 0.1888 0.2948 0.2596 0.2596 0.2337 free energy = -0.291704933014E+04 energy without entropy= -0.291688435148E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 23) --------------------------------------- eigenvalue-minimisations : 1710 total energy-change (2. order) :-0.1086943E-03 (-0.2685973E-05) number of electron 1495.9999868 magnetization augmentation part 60.4762121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 3.0367 2.6182 1.7761 1.7761 1.1646 1.1646 0.8955 0.8955 0.8165 0.8165 0.5791 0.4526 0.4526 0.4405 0.3459 0.3459 0.3175 0.1888 0.2915 0.2598 0.2598 0.2337 free energy = -0.291704943883E+04 energy without entropy= -0.291688492803E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 24) --------------------------------------- eigenvalue-minimisations : 1854 total energy-change (2. order) :-0.9141615E-04 (-0.2500671E-05) number of electron 1495.9999868 magnetization augmentation part 60.4762036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 3.6263 2.5853 1.9245 1.9245 1.2000 1.2000 0.9037 0.9037 0.8464 0.8464 0.7265 0.5672 0.4581 0.4581 0.4029 0.3465 0.3465 0.1888 0.3125 0.2886 0.2599 0.2599 0.2340 free energy = -0.291704953025E+04 energy without entropy= -0.291688501930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 25) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.3451816E-04 (-0.9309538E-06) number of electron 1495.9999868 magnetization augmentation part 60.4761674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 4.0684 2.5328 2.0068 2.0068 1.2178 1.2178 0.9577 0.9577 0.9032 0.8224 0.8224 0.6124 0.5648 0.4552 0.4552 0.4016 0.3461 0.3461 0.1888 0.3101 0.2893 0.2599 0.2599 0.2340 free energy = -0.291704956477E+04 energy without entropy= -0.291688498102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 26) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.9458454E-05 (-0.3870777E-06) number of electron 1495.9999868 magnetization augmentation part 60.4761674 magnetization free energy = -0.291704957423E+04 energy without entropy= -0.291688488148E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -56.0809 2 -55.0839 3 -56.0397 4 -56.1587 5 -55.5606 6 -57.0883 7 -56.7179 8 -57.2413 9 -58.3520 10 -56.1012 11 -55.0027 12 -54.1529 13 -54.5955 14 -53.8996 15 -54.0047 16 -55.0955 17 -54.9282 18 -55.5196 19 -54.9602 20 -54.2340 21 -54.3970 22 -53.8368 23 -55.3015 24 -55.1308 25 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0.171352 1.071717 11.84357 6.41713 8.72399 0.304523 -0.227682 0.552550 11.20695 2.80872 10.93367 -0.062427 -0.223365 0.066135 13.10921 1.74163 9.74465 -0.236024 0.137975 0.098405 13.99768 15.41022 8.60563 -0.497349 0.268359 0.134250 13.20114 0.38123 7.70661 -0.445548 0.620479 2.533136 16.54493 2.43397 9.37089 0.001533 1.097203 -0.094455 0.02461 0.40365 10.55821 -2.609189 1.651004 -0.161976 0.11294 13.01478 7.76307 -1.022579 -2.825971 0.115543 1.51671 15.05575 10.74358 3.130449 -2.191866 7.780214 3.24141 15.30500 9.49905 -1.732593 1.492923 1.895734 6.02899 15.52855 3.66971 -0.187926 -1.559083 0.402851 5.51269 15.12089 5.85098 0.436594 0.364662 -1.786545 1.78632 13.23268 4.83912 -0.267691 -0.457368 -0.481663 2.26617 13.62738 2.52951 1.672743 0.315879 0.210444 15.60844 12.84346 10.16537 -0.228002 0.232108 -0.780127 14.81630 13.79894 8.87032 -2.740082 -1.315616 -6.388485 14.32224 14.01487 10.53836 -0.260493 -1.296715 -2.952398 0.61482 15.75331 11.74361 1.583070 0.818885 1.631491 0.22826 14.02109 11.87802 2.213375 -5.097802 0.039734 16.23623 15.27046 12.49225 2.157536 -0.989780 1.769352 7.74275 14.81212 12.09003 -0.149489 -0.005459 -2.121390 3.76694 14.22897 9.28574 1.691139 1.090077 0.625601 4.58200 12.38161 10.67110 1.314816 1.272574 1.008824 6.30879 10.90849 15.09176 0.873967 -0.129877 0.459841 6.87625 14.50792 13.07652 -0.922432 -2.562288 0.949612 7.77615 15.69873 15.12344 1.160260 -0.005951 0.525590 7.04771 10.97556 0.80691 0.723407 2.316667 -0.353049 8.44588 15.24019 0.72672 -0.060643 -2.583440 -0.872423 8.17998 10.99714 5.46784 -0.449315 1.537396 0.477930 7.77078 10.93040 3.00780 -0.110387 -0.006653 0.062502 9.18566 14.98779 2.78032 0.048912 0.252599 -0.102582 9.59045 14.97952 5.22838 0.112499 0.342747 0.079050 4.65867 11.36584 7.99541 3.408546 1.558171 -3.108637 7.07156 11.14707 7.81922 0.547567 -0.102874 -0.205257 7.38990 15.27999 6.73393 1.898114 1.911836 -1.085108 4.99351 15.58323 7.08900 0.424821 -0.415850 -0.190735 1.08821 14.66168 5.44354 -0.855467 0.446161 1.678459 2.91980 11.40523 6.51406 -1.615263 -0.096665 -1.910200 1.09052 10.58336 5.15075 -0.188402 0.196057 0.336252 0.63816 9.62311 1.71535 0.164767 0.859090 -0.067631 16.81164 10.73413 3.68670 0.173681 0.187165 -0.572314 0.86942 14.62989 2.27944 -0.553245 -1.371840 -0.316032 2.07000 13.58961 0.31865 -1.266516 -2.144632 0.662985 2.19293 16.23886 8.22223 1.396815 3.942946 -0.211071 3.54008 15.97740 6.96956 4.706257 4.695038 -12.884302 3.98914 16.01140 8.70864 -0.701637 -0.697880 -2.168146 2.63051 12.24486 9.29369 -1.851524 0.894645 -0.946304 1.65004 13.53143 9.70084 -4.634798 -1.597003 0.792920 3.26935 13.57734 10.29328 -2.419575 -0.013093 1.152741 5.99087 4.02603 9.16800 0.728047 -1.348273 0.154719 5.56350 1.93671 10.00390 0.231274 -2.836494 0.554127 0.03544 3.75927 16.76889 -0.080197 0.809461 0.438298 16.11404 7.73939 2.66256 1.537812 -3.442975 -0.840882 0.46267 11.89723 13.86691 -0.088726 0.565522 -0.704050 8.39269 16.34569 9.56297 0.222431 0.541456 -0.101641 14.41910 11.44214 12.25633 -0.372537 -2.446279 -1.241965 15.16721 6.57261 11.51353 -0.011825 2.570062 0.012095 13.69019 5.73176 5.68795 -0.721475 -0.904112 -0.872020 4.20921 4.71738 5.05868 0.945758 2.333094 -2.012247 8.75826 3.16305 15.55310 1.095218 -0.403907 0.998249 11.37127 1.29788 2.23371 -3.428351 1.413126 -3.270485 14.89165 15.58832 2.56040 -1.641365 -0.510308 -0.797884 15.41694 8.54282 0.90809 1.001773 2.268586 -2.787246 6.74057 15.30594 1.53621 -5.368993 -1.873409 -1.507447 1.90215 15.18281 0.83019 -2.432403 2.333067 0.477292 0.67756 16.39439 10.35065 6.327776 0.832741 -3.223790 5.20897 16.59394 2.54018 -6.044945 1.611846 2.879412 3.86407 12.53915 16.06226 -1.502165 -2.074461 0.311115 0.93126 8.62384 16.92322 2.043026 1.549365 -0.221637 14.47983 2.77494 7.86892 0.942506 0.746617 2.373751 3.51253 13.74843 6.33880 -5.096635 -15.267570 31.620940 7.40754 0.89993 12.02380 -6.261277 -1.596141 -2.044886 3.91929 0.22255 8.44528 3.553590 2.875754 3.781892 8.74014 13.05010 6.91428 0.601424 -0.258607 -0.116586 16.93526 13.27679 4.33396 -0.359265 -2.240683 -0.192300 10.96212 5.95650 14.16525 -0.558105 1.613062 -1.261379 12.65452 6.07670 12.68349 -5.757953 -10.336150 -1.463525 12.79737 10.33625 5.62421 -0.487921 0.723743 1.321156 11.24717 11.20019 7.13397 1.402062 -0.621788 -0.471478 15.60748 4.99066 13.91725 1.707988 0.283349 -3.631702 13.78192 4.24578 12.41850 1.662655 1.014565 -5.427541 5.26647 14.69748 12.70412 -5.037273 0.377528 0.159941 6.00774 16.92241 12.85122 -2.577659 3.506719 0.245068 4.72314 9.06383 10.75733 -0.435784 -2.034202 2.357296 6.45558 9.91508 11.84804 1.480206 3.677788 -0.245185 5.13438 11.47374 12.51246 6.294510 -2.145971 -1.999094 7.64398 11.62526 12.01924 -0.429257 0.720369 1.340885 14.46225 16.67025 14.00008 -0.809513 2.370609 2.136292 16.97247 5.66474 1.25644 0.904564 -0.794315 0.790963 13.76575 17.06381 6.21006 -0.801457 -1.154565 -1.325899 14.94439 8.96876 12.36935 1.910080 0.662588 0.357655 13.49571 11.03991 16.31787 -1.185744 -0.919866 0.162916 9.67664 1.93601 0.35787 0.482096 -2.339039 -0.849223 12.30338 15.70106 12.51284 -2.679884 -0.972699 -3.286150 4.13851 14.95532 1.45024 3.524230 -2.865907 6.772785 10.10231 5.28441 10.47077 0.453063 -0.140571 -0.002499 2.15110 10.82503 16.82864 -0.500242 0.551828 1.221566 7.89835 13.05579 1.26671 0.476813 -0.297750 0.371943 5.50700 0.76573 10.23512 -0.681664 3.431815 2.399695 ----------------------------------------------------------------------------------- total drift: 0.071459 -0.090008 0.069041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2917.0495742263 eV energy without entropy= -2916.8848814819 energy(sigma->0) = -2916.99467664 d Force = 0.2856051E+03[ 0.564E+01, 0.566E+03] d Energy = 0.2587919E+03 0.268E+02 d Force =-0.3025350E+04[-0.437E+04,-0.168E+04] d Ewald =-0.2990226E+04-0.351E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) : 0.3946121E+03 (-0.4303048E+04) number of electron 1495.9999788 magnetization augmentation part 59.7381188 magnetization free energy = -0.252243742286E+04 energy without entropy= -0.252238769631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.4246824E+03 (-0.4029247E+03) number of electron 1495.9999743 magnetization augmentation part 66.3309509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7025 0.7025 free energy = -0.294711983664E+04 energy without entropy= -0.294714936118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.4592602E+02 (-0.3451703E+02) number of electron 1495.9999743 magnetization augmentation part 65.3766950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7482 0.7482 0.7482 free energy = -0.290119381377E+04 energy without entropy= -0.290134833786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.9532469E+01 (-0.1287916E+02) number of electron 1495.9999740 magnetization augmentation part 63.9221035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 0.9697 0.9697 0.3582 free energy = -0.289166134493E+04 energy without entropy= -0.289157203497E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.7265378E+01 (-0.6641170E+01) number of electron 1495.9999763 magnetization augmentation part 63.1722808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 1.0564 1.0564 0.4392 0.3536 free energy = -0.288439596741E+04 energy without entropy= -0.288430739735E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1909625E+01 (-0.1793356E+01) number of electron 1495.9999755 magnetization augmentation part 62.9620578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 1.1583 1.1583 0.5426 0.5426 0.3191 free energy = -0.288248634216E+04 energy without entropy= -0.288250737207E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.6865909E+00 (-0.1290612E+01) number of electron 1495.9999759 magnetization augmentation part 62.8911175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 1.5621 1.5621 0.7274 0.7274 0.3120 0.3120 free energy = -0.288179975124E+04 energy without entropy= -0.288179773708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 8) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.2855385E+00 (-0.8516496E+00) number of electron 1495.9999751 magnetization augmentation part 62.8412535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 1.6107 1.6107 0.8281 0.8281 0.3670 0.3670 0.2802 free energy = -0.288208528977E+04 energy without entropy= -0.288204095382E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 9) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) : 0.1652707E+01 (-0.5177845E+00) number of electron 1495.9999759 magnetization augmentation part 62.6912689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 2.0087 1.3096 0.8452 0.8452 0.4366 0.4366 0.3512 0.2842 free energy = -0.288043258253E+04 energy without entropy= -0.288034179661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 10) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.5983134E-01 (-0.2654214E+00) number of electron 1495.9999755 magnetization augmentation part 62.4908263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7759 2.1211 1.2348 0.8707 0.8707 0.5672 0.4595 0.2964 0.2815 0.2815 free energy = -0.288037275119E+04 energy without entropy= -0.288027439507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 11) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2214280E+00 (-0.1519049E+00) number of electron 1495.9999756 magnetization augmentation part 62.4947798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 2.0905 1.3010 0.9023 0.9023 0.5924 0.5924 0.3664 0.3664 0.2839 0.2314 free energy = -0.288015132315E+04 energy without entropy= -0.288004476919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 12) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2218650E-02 (-0.3336809E-01) number of electron 1495.9999758 magnetization augmentation part 62.4962260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 2.0936 1.3396 0.9727 0.9727 0.6867 0.6867 0.3664 0.3664 0.3341 0.2644 0.2279 free energy = -0.288014910450E+04 energy without entropy= -0.288007242894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 13) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2277297E-01 (-0.1609605E-01) number of electron 1495.9999755 magnetization augmentation part 62.4810388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7864 2.0862 1.6704 1.0314 1.0314 0.7366 0.7366 0.6542 0.3410 0.3410 0.3328 0.2655 0.2093 free energy = -0.288012633153E+04 energy without entropy= -0.288001309242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 14) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.3023627E-02 (-0.7494511E-02) number of electron 1495.9999758 magnetization augmentation part 62.4973715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 2.3281 1.4295 1.4295 1.0381 0.8142 0.8142 0.6137 0.3986 0.3340 0.3340 0.3027 0.2603 0.2036 free energy = -0.288012935516E+04 energy without entropy= -0.288002691940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 15) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) : 0.8158800E-02 (-0.3172885E-02) number of electron 1495.9999757 magnetization augmentation part 62.4839568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7984 2.5006 1.7767 1.3145 0.8517 0.8517 0.7922 0.7922 0.5371 0.3687 0.3317 0.3317 0.2641 0.2641 0.2010 free energy = -0.288012119636E+04 energy without entropy= -0.288002170104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 16) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4570170E-03 (-0.1645422E-02) number of electron 1495.9999756 magnetization augmentation part 62.4955913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 2.5404 1.6089 1.6089 0.8609 0.8609 0.8278 0.7319 0.7319 0.4261 0.3234 0.3234 0.3309 0.2619 0.2619 0.2014 free energy = -0.288012073934E+04 energy without entropy= -0.288001409487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 17) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.5406562E-03 (-0.5566232E-03) number of electron 1495.9999757 magnetization augmentation part 62.4914534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7850 2.5834 1.6570 1.6570 0.9183 0.9183 0.7815 0.7815 0.7759 0.4189 0.4189 0.3274 0.3274 0.2848 0.2546 0.2546 0.2010 free energy = -0.288012019868E+04 energy without entropy= -0.288002259650E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 18) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1637975E-03 (-0.1630159E-03) number of electron 1495.9999757 magnetization augmentation part 62.4906338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 2.6804 1.7525 1.7525 1.1204 1.1204 0.8060 0.8060 0.6954 0.6954 0.3829 0.3829 0.3188 0.3188 0.2010 0.2624 0.2624 0.2459 free energy = -0.288012003489E+04 energy without entropy= -0.288001536306E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 19) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.3659468E-03 (-0.9433238E-04) number of electron 1495.9999757 magnetization augmentation part 62.4917340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8271 2.7099 1.9383 1.9383 1.1658 1.1658 0.8024 0.8024 0.7377 0.7377 0.5340 0.3792 0.3792 0.3183 0.3183 0.2011 0.2588 0.2588 0.2420 free energy = -0.288012040083E+04 energy without entropy= -0.288001982037E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 20) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.2963272E-03 (-0.3696851E-04) number of electron 1495.9999757 magnetization augmentation part 62.4918007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 2.7459 1.9502 1.9502 1.2223 1.2223 0.8278 0.8278 0.7801 0.7801 0.6822 0.4257 0.3753 0.3753 0.3149 0.3149 0.2011 0.2593 0.2593 0.2409 free energy = -0.288012069716E+04 energy without entropy= -0.288001922978E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 21) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1936451E-03 (-0.1630628E-04) number of electron 1495.9999757 magnetization augmentation part 62.4915407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 2.8241 2.2515 1.5613 1.5613 1.1643 0.9203 0.9203 0.8013 0.8013 0.6127 0.6127 0.3837 0.3837 0.3728 0.3142 0.3142 0.2011 0.2589 0.2589 0.2404 free energy = -0.288012089080E+04 energy without entropy= -0.288001977244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 22) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.1545942E-03 (-0.7236784E-05) number of electron 1495.9999757 magnetization augmentation part 62.4922529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 2.8956 2.3064 1.7322 1.7322 1.0905 1.0103 1.0103 0.8120 0.8120 0.6919 0.6919 0.5194 0.3752 0.3752 0.3828 0.3138 0.3138 0.2011 0.2592 0.2592 0.2404 free energy = -0.288012104540E+04 energy without entropy= -0.288001967986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 23) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.1517304E-03 (-0.3543055E-05) number of electron 1495.9999757 magnetization augmentation part 62.4919689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 3.1910 2.4437 1.8188 1.8188 1.1777 1.1777 0.8269 0.8269 0.8312 0.7568 0.7568 0.6716 0.4539 0.3755 0.3755 0.3777 0.3138 0.3138 0.2011 0.2591 0.2591 0.2403 free energy = -0.288012119713E+04 energy without entropy= -0.288002009794E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 24) --------------------------------------- eigenvalue-minimisations : 1692 total energy-change (2. order) :-0.9949511E-04 (-0.2354655E-05) number of electron 1495.9999757 magnetization augmentation part 62.4919209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 3.4100 2.5818 1.8600 1.7072 1.2920 1.2920 0.9148 0.9148 0.8194 0.8194 0.7135 0.7135 0.5343 0.4173 0.3751 0.3751 0.3770 0.3136 0.3136 0.2011 0.2591 0.2591 0.2403 free energy = -0.288012129662E+04 energy without entropy= -0.288002008660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 25) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.3900897E-04 (-0.1432530E-05) number of electron 1495.9999757 magnetization augmentation part 62.4918123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 3.7367 2.6232 2.0703 1.5192 1.5192 1.3230 0.9846 0.9846 0.8187 0.8187 0.7321 0.7321 0.6174 0.4865 0.3775 0.3775 0.3763 0.3605 0.3136 0.3136 0.2011 0.2591 0.2591 0.2403 free energy = -0.288012133563E+04 energy without entropy= -0.288002010550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 26) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.2509051E-04 (-0.6328897E-06) number of electron 1495.9999757 magnetization augmentation part 62.4917356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 4.1167 2.6279 2.1553 1.6454 1.4297 1.4297 1.0131 1.0131 0.8182 0.8182 0.8559 0.7393 0.7393 0.6562 0.4747 0.3753 0.3753 0.3883 0.3541 0.3136 0.3136 0.2011 0.2591 0.2591 0.2403 free energy = -0.288012136072E+04 energy without entropy= -0.288002012770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 27) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1283998E-04 (-0.3284438E-06) number of electron 1495.9999757 magnetization augmentation part 62.4917919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 4.5448 2.7796 2.3227 1.6353 1.6353 1.3011 1.3011 1.0819 0.8151 0.8151 0.8573 0.8573 0.6891 0.6891 0.5665 0.4630 0.3757 0.3757 0.3867 0.3512 0.3136 0.3136 0.2011 0.2591 0.2591 0.2403 free energy = -0.288012137356E+04 energy without entropy= -0.288002012949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 28) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.5406473E-05 (-0.1414928E-06) number of electron 1495.9999757 magnetization augmentation part 62.4917919 magnetization free energy = -0.288012137897E+04 energy without entropy= -0.288002014212E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -55.1936 2 -54.5391 3 -55.3214 4 -55.0263 5 -54.6797 6 -55.7735 7 -57.5787 8 -56.9621 9 -57.2132 10 -55.4333 11 -54.6233 12 -53.7946 13 -54.2688 14 -54.0843 15 -54.0585 16 -54.7710 17 -54.6188 18 -55.1669 19 -55.0639 20 -54.0786 21 -54.4089 22 -53.5909 23 -55.3806 24 -55.3368 25 -53.6761 26 -53.4140 27 -53.8042 28 -54.1915 29 -54.2870 30 -54.5741 31 -55.5834 32 -53.8490 33 -55.4522 34 -54.8237 35 -55.9721 36 -55.2510 37 -53.9891 38 -53.4731 39 -54.5209 40 -53.6371 41 -52.9592 42 -53.1882 43 -53.7113 44 -54.5353 45 -54.4877 46 -54.5533 47 -54.3549 48 -54.3720 49 -54.6771 50 -57.6781 51 -58.3894 52 -57.7023 53 -54.1536 54 -53.9055 55 -54.0527 56 -53.7623 57 -54.0655 58 -53.9930 59 -54.7382 60 -54.6236 61 -55.2451 62 -54.0023 63 -54.0725 64 -54.1782 65 -54.3130 66 -55.7324 67 -55.3910 68 -53.7249 69 -53.9505 70 -53.8214 71 -53.9585 72 -54.1218 73 -54.2983 74 -53.7156 75 -53.7620 76 -53.4978 77 -53.3813 78 -55.9069 79 -55.4534 80 -53.8296 81 -53.9280 82 -53.9218 83 -53.4733 84 -53.7539 85 -53.4979 86 -54.9406 87 -54.8580 88 -53.6058 89 -54.7591 90 -54.9022 91 -54.8891 92 -55.7280 93 -57.6607 94 -56.6831 95 -55.7905 96 -54.4637 97 -54.6572 98 -54.2072 99 -54.0390 100 -53.6336 101 -54.1807 102 -54.8483 103 -55.2028 104 -55.2850 105 -54.2810 106 -53.9780 107 -54.0845 108 -53.7987 109 -55.5525 110 -55.0820 111 -53.5578 112 -54.0128 113 -53.2068 114 -53.0859 115 -54.8630 116 -54.1531 117 -54.0486 118 -53.7171 119 -54.1337 120 -55.3062 121 -55.3898 122 -55.6181 123 -54.4167 124 -53.4074 125 -53.8320 126 -54.1144 127 -52.9597 128 -53.2481 129 -54.5895 130 -53.6138 131 -53.6370 132 -53.8623 133 -53.5563 134 -53.6589 135 -54.1399 136 -59.1831 137 -56.6422 138 -55.8225 139 -55.3149 140 -54.3935 141 -54.6168 142 -55.6567 143 -54.2898 144 -54.4566 145 -54.4816 146 -54.2105 147 -54.8814 148 -54.0399 149 -54.8129 150 -53.6913 151 -53.8787 152 -54.5680 153 -55.5756 154 -54.3948 155 -53.8389 156 -53.8888 157 -53.4218 158 -53.9226 159 -53.6112 160 -53.3177 161 -52.7500 162 -53.0133 163 -53.6224 164 -55.7392 165 -56.4511 166 -54.5631 167 -54.5422 168 -54.7622 169 -54.5412 170 -52.6264 171 -52.8539 172 -55.4903 173 -54.2585 174 -54.3408 175 -54.1450 176 -54.2889 177 -54.3890 178 -54.7152 179 -58.4482 180 -57.9604 181 -57.4780 182 -53.5662 183 -53.4447 184 -53.2349 185 -53.1117 186 -53.2691 187 -53.2147 188 -53.8832 189 -53.8357 190 -54.5131 191 -53.7331 192 -53.5079 193 -53.5336 194 -53.1526 195 -55.1423 196 -55.4764 197 -53.8453 198 -53.9489 199 -53.4993 200 -54.3870 201 -55.0952 202 -55.0868 203 -53.6283 204 -54.7378 205 -54.9323 206 -55.4242 207 -54.8890 208 -58.1936 209 -54.5870 210 -55.5861 211 -55.2709 212 -55.8506 213 -53.9827 214 -55.0077 215 -55.9926 216 -54.3863 217 -54.9656 218 -55.2877 219 -54.4420 220 -55.0966 221 -55.3700 222 -55.8361 223 -56.3790 224 -58.4931 225 -54.7615 226 -54.6338 227 -54.7076 228 -55.2538 229 -55.1704 230 -54.2939 231 -55.1363 232 -55.0300 233 -55.5509 234 -54.3817 235 -53.9904 236 -54.4999 237 -54.3959 238 -55.4897 239 -55.5576 240 -53.9202 241 -53.9453 242 -54.6831 243 -55.3088 244 -56.2342 245 -54.9160 246 -55.4206 247 -55.5990 248 -54.1932 249 -53.8030 250 -55.3673 251 -55.4443 252 -53.9688 253 -53.8207 254 -54.2174 255 -53.9240 256 -55.1213 257 -53.4071 258 -54.7955 259 -37.7699 260 -37.7655 261 -38.0878 262 -37.1617 263 -38.2689 264 -38.1936 265 -38.4232 266 -37.3312 267 -37.4227 268 -37.8371 269 -37.7790 270 -37.4881 271 -38.0509 272 -38.2593 273 -37.8231 274 -37.7312 275 -38.5631 276 -38.7200 277 -38.5118 278 -36.6130 279 -37.5030 280 -37.0185 281 -36.6554 282 -39.6754 283 -37.9206 284 -36.3111 285 -37.4131 286 -37.7242 287 -37.4414 288 -37.3400 289 -37.2424 290 -37.4958 291 -37.0111 292 -37.0810 293 -37.6034 294 -37.9458 295 -38.6074 296 -37.3036 297 -37.1106 298 -37.4941 299 -37.2887 300 -37.5369 301 -37.7409 302 -37.7632 303 -37.2835 304 -36.9681 305 -36.7326 306 -36.9856 307 -36.7345 308 -36.5117 309 -36.8699 310 -36.1718 311 -37.1585 312 -37.0336 313 -37.0825 314 -36.8149 315 -36.7651 316 -36.6379 317 -37.3669 318 -39.1082 319 -39.7301 320 -37.6673 321 -36.4014 322 -38.7854 323 -37.9915 324 -38.3804 325 -37.1518 326 -37.3256 327 -37.3239 328 -37.5589 329 -37.8152 330 -39.0593 331 -37.6479 332 -37.4075 333 -37.5143 334 -38.1881 335 -37.9749 336 -36.8935 337 -36.7678 338 -36.8427 339 -36.9851 340 -36.7915 341 -37.2174 342 -36.6408 343 -36.7496 344 -37.1259 345 -37.1370 346 -37.3459 347 -36.1644 348 -36.9017 349 -39.0527 350 -39.6494 351 -38.3416 352 -38.8190 353 -39.0335 354 -37.5827 355 -39.0008 356 -38.5173 357 -38.3791 358 -38.3293 359 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-74.3357 437 -76.8441 438 -77.9464 439 -77.9871 440 -78.9771 441 -77.4898 442 -78.1744 443 -77.9918 444 -76.1560 445 -77.1287 446 -76.1256 447 -80.3225 448 -76.0486 449 -76.2986 450 -78.2655 451 -78.9487 452 -78.5286 453 -77.5919 454 -76.5459 455 -74.4051 456 -75.6011 457 -76.9483 458 -78.7028 459 -78.0814 460 -78.5838 461 -80.9489 462 -81.0314 463 -80.0978 464 -75.9473 465 -76.3598 466 -81.2193 467 -81.4509 468 -80.3795 469 -82.3232 470 -81.0194 471 -70.7105 472 -69.6874 473 -70.7380 474 -68.2898 475 -70.8385 476 -69.5684 477 -70.9958 478 -69.4098 479 -70.2346 480 -68.4165 481 -71.3162 482 -69.2603 E-fermi : 1.5900 XC(G=0): -7.4307 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4347 2.00000 2 -27.7676 2.00000 3 -27.4072 2.00000 4 -27.2183 2.00000 5 -27.1945 2.00000 6 -26.9596 2.00000 7 -26.8234 2.00000 8 -26.3700 2.00000 9 -26.3686 2.00000 10 -26.3072 2.00000 11 -25.9977 2.00000 12 -25.6287 2.00000 13 -25.0511 2.00000 14 -25.0422 2.00000 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2.00000 162 -13.0142 2.00000 163 -12.8893 2.00000 164 -12.8720 2.00000 165 -12.8509 2.00000 166 -12.7825 2.00000 167 -12.7200 2.00000 168 -12.6560 2.00000 169 -12.6001 2.00000 170 -12.5573 2.00000 171 -12.5338 2.00000 172 -12.4503 2.00000 173 -12.4303 2.00000 174 -12.3907 2.00000 175 -12.3852 2.00000 176 -12.3549 2.00000 177 -12.3370 2.00000 178 -12.2613 2.00000 179 -12.2519 2.00000 180 -12.1990 2.00000 181 -12.1910 2.00000 182 -12.1230 2.00000 183 -12.0916 2.00000 184 -11.9860 2.00000 185 -11.9624 2.00000 186 -11.9479 2.00000 187 -11.8741 2.00000 188 -11.8601 2.00000 189 -11.7718 2.00000 190 -11.7143 2.00000 191 -11.6776 2.00000 192 -11.6358 2.00000 193 -11.6278 2.00000 194 -11.5920 2.00000 195 -11.5323 2.00000 196 -11.5092 2.00000 197 -11.4822 2.00000 198 -11.4598 2.00000 199 -11.4490 2.00000 200 -11.3964 2.00000 201 -11.3539 2.00000 202 -11.3092 2.00000 203 -11.2956 2.00000 204 -11.2762 2.00000 205 -11.2590 2.00000 206 -11.2109 2.00000 207 -11.2019 2.00000 208 -11.1706 2.00000 209 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-------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald 4196.93146 -2188.92145 24818.40914 5194.00348 -7648.33110 2676.04199 Hartree 24585.25083 16287.65169 45202.92725 5448.96232 -6370.03542 2073.17138 E(xc) -5933.32452 -5922.49304 -5938.63916 -2.72606 -4.41977 2.19561 Local -46607.88755-31729.91478-88260.63687-10721.18716 13917.20482 -4614.79920 n-local -2609.17897 -2635.73856 -2618.09030 -15.47443 12.25377 1.00062 augment 296.95675 305.40874 319.13023 4.86185 -0.80852 -3.46705 Kinetic 24606.18929 24483.66719 25017.95906 184.87195 16.05642 -143.49019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 556.2538893 620.9763987 562.3759593 93.3119599 -78.0797985 -9.3468434 in kB 175.9777141 196.4534707 177.9145057 29.5203786 -24.7014982 -2.9569881 external PRESSURE = 183.4485635 kB Pullay stress = 0.0000000 kB VOLUME 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----------------------------------------------------------------------------------- total drift: -0.035172 -0.026889 0.051459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2880.1213789699 eV energy without entropy= -2880.0201421163 energy(sigma->0) = -2880.08763335 d Force =-0.9470694E+01[-0.323E+03, 0.304E+03] d Energy =-0.3692820E+02 0.275E+02 d Force = 0.6372022E+04[ 0.446E+04, 0.828E+04] d Ewald = 0.6199186E+04 0.173E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 36.928195 1 .order 9.470694 -303.959362 322.900750 (g-gl).g = 0.426E+03 g.g = 0.416E+03 gl.gl = 0.592E+03 g(Force) = 0.416E+03 g(Stress)= 0.000E+00 ortho =-0.101E+02 gamma = 0.71850 trial = 0.74456 opt step = 0.31334 (harmonic = 0.36103) maximal distance =0.23998895 next E = -2978.961706 (d E = -61.91213) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.1978256E+02 (-0.1792944E+04) number of electron 1495.9999772 magnetization augmentation part 59.9216447 magnetization free energy = -0.286033880960E+04 energy without entropy= -0.286031201800E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1260401E+03 (-0.1443866E+03) number of electron 1495.9999769 magnetization augmentation part 63.0203968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 0.6736 free energy = -0.298637892946E+04 energy without entropy= -0.298641311162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.1126219E+02 (-0.1030287E+02) number of electron 1495.9999790 magnetization augmentation part 62.1426620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6299 0.6299 0.6299 free energy = -0.297511673813E+04 energy without entropy= -0.297500651834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.4471746E+01 (-0.3789573E+01) number of electron 1495.9999778 magnetization augmentation part 61.7175983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 0.8839 0.8839 0.3353 free energy = -0.297064499180E+04 energy without entropy= -0.297056366789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1071855E+01 (-0.1553595E+01) number of electron 1495.9999770 magnetization augmentation part 61.3341002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 1.0292 1.0292 0.3821 0.3821 free energy = -0.296957313702E+04 energy without entropy= -0.296958167758E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.8047398E+00 (-0.8847122E+00) number of electron 1495.9999779 magnetization augmentation part 61.2335430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 1.2504 1.2504 0.4974 0.4974 0.3101 free energy = -0.296876839726E+04 energy without entropy= -0.296882628547E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.5304900E+00 (-0.2279229E+00) number of electron 1495.9999774 magnetization augmentation part 61.1727762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 1.5422 1.5422 0.7243 0.6142 0.3375 0.3085 free energy = -0.296823790731E+04 energy without entropy= -0.296822715693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.6510352E-01 (-0.2151168E+00) number of electron 1495.9999784 magnetization augmentation part 61.1556832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 2.0944 1.1805 0.7762 0.7762 0.4230 0.3386 0.2746 free energy = -0.296830301083E+04 energy without entropy= -0.296830552554E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) : 0.2393354E+00 (-0.2176421E+00) number of electron 1495.9999773 magnetization augmentation part 61.1384110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7964 2.2331 1.1028 0.8433 0.8433 0.4306 0.3650 0.3008 0.2526 free energy = -0.296806367538E+04 energy without entropy= -0.296801208396E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.6725143E-01 (-0.6328574E-01) number of electron 1495.9999779 magnetization augmentation part 61.0771077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 2.2660 1.0695 0.9276 0.9276 0.4633 0.4633 0.3010 0.3010 0.1939 free energy = -0.296799642396E+04 energy without entropy= -0.296796116031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2641975E-01 (-0.2357686E-01) number of electron 1495.9999777 magnetization augmentation part 61.0572549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 2.2775 1.0359 1.0359 0.9871 0.6308 0.3956 0.3956 0.2829 0.2829 0.1780 free energy = -0.296797000421E+04 energy without entropy= -0.296789389950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.4583054E-02 (-0.5284696E-02) number of electron 1495.9999776 magnetization augmentation part 61.0716516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 2.2867 1.3665 1.2270 0.7922 0.7922 0.5071 0.3729 0.3729 0.2707 0.2707 0.1770 free energy = -0.296796542115E+04 energy without entropy= -0.296789283740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 13) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.9400145E-03 (-0.2105465E-02) number of electron 1495.9999777 magnetization augmentation part 61.0714469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 2.2738 1.8977 1.1424 0.7786 0.7786 0.7302 0.4164 0.4164 0.3143 0.2822 0.2392 0.1758 free energy = -0.296796448114E+04 energy without entropy= -0.296788279198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 14) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5922576E-03 (-0.1354213E-02) number of electron 1495.9999777 magnetization augmentation part 61.0723230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7949 2.4212 1.9957 1.1693 0.8341 0.8341 0.6579 0.6579 0.3873 0.3873 0.2897 0.2897 0.2333 0.1760 free energy = -0.296796388888E+04 energy without entropy= -0.296789226941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 15) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1004928E-03 (-0.6740561E-03) number of electron 1495.9999777 magnetization augmentation part 61.0786295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.5502 1.9309 1.2488 0.9161 0.9161 0.6953 0.6953 0.4080 0.4080 0.3136 0.3007 0.2670 0.2313 0.1759 free energy = -0.296796398937E+04 energy without entropy= -0.296788934754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 16) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.6251267E-04 (-0.3135314E-03) number of electron 1495.9999777 magnetization augmentation part 61.0788513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7845 2.5730 1.7702 1.4863 0.9165 0.9165 0.7058 0.7058 0.6595 0.3926 0.3926 0.2958 0.2958 0.1758 0.2505 0.2307 free energy = -0.296796392686E+04 energy without entropy= -0.296788658524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 17) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1454428E-03 (-0.9682943E-04) number of electron 1495.9999777 magnetization augmentation part 61.0783598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 2.5983 1.7676 1.7676 0.9333 0.9333 0.8118 0.8118 0.6466 0.4883 0.3838 0.3838 0.2942 0.2942 0.1759 0.2294 0.2487 free energy = -0.296796407230E+04 energy without entropy= -0.296788939475E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 18) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.2284608E-03 (-0.2501329E-04) number of electron 1495.9999777 magnetization augmentation part 61.0779238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 2.6450 1.8806 1.8806 1.0355 1.0355 0.8510 0.8510 0.6313 0.6313 0.4440 0.3836 0.3836 0.1759 0.2937 0.2937 0.2298 0.2476 free energy = -0.296796430076E+04 energy without entropy= -0.296788898395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 19) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2032041E-03 (-0.1036205E-04) number of electron 1495.9999777 magnetization augmentation part 61.0778335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 2.7169 2.1121 1.6548 1.2208 1.2208 0.8854 0.8854 0.6883 0.6883 0.5003 0.4411 0.3812 0.3812 0.1759 0.2936 0.2936 0.2297 0.2477 free energy = -0.296796450397E+04 energy without entropy= -0.296788906242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 20) --------------------------------------- eigenvalue-minimisations : 1854 total energy-change (2. order) :-0.1409203E-03 (-0.4253716E-05) number of electron 1495.9999777 magnetization augmentation part 61.0782107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 2.6686 2.3819 1.5714 1.5714 1.0325 0.8830 0.8830 0.7687 0.7687 0.6350 0.4967 0.4175 0.3826 0.3826 0.1759 0.2935 0.2935 0.2297 0.2477 free energy = -0.296796464489E+04 energy without entropy= -0.296788940241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 21) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.8743093E-04 (-0.2225591E-05) number of electron 1495.9999777 magnetization augmentation part 61.0781832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 2.7066 2.7066 1.6841 1.6841 1.0668 1.0668 0.8906 0.8906 0.6675 0.6675 0.5915 0.4215 0.4215 0.3824 0.3824 0.1759 0.2935 0.2935 0.2477 0.2297 free energy = -0.296796473232E+04 energy without entropy= -0.296788938774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 22) --------------------------------------- eigenvalue-minimisations : 1674 total energy-change (2. order) :-0.6841624E-04 (-0.1756374E-05) number of electron 1495.9999777 magnetization augmentation part 61.0781998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 3.2780 2.5874 1.8076 1.8076 1.1408 1.1408 0.8812 0.8812 0.7919 0.6926 0.6926 0.5544 0.3830 0.3830 0.4101 0.4101 0.1759 0.2934 0.2934 0.2477 0.2297 free energy = -0.296796480074E+04 energy without entropy= -0.296788950672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 23) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.3324077E-04 (-0.9241040E-06) number of electron 1495.9999777 magnetization augmentation part 61.0782921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 3.6853 2.6042 1.8821 1.8821 1.2230 1.2230 0.9329 0.9329 0.8559 0.8559 0.6406 0.6406 0.5319 0.3830 0.3830 0.4087 0.4087 0.1759 0.2935 0.2935 0.2477 0.2297 free energy = -0.296796483398E+04 energy without entropy= -0.296788958249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 24) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.1371728E-04 (-0.3455329E-06) number of electron 1495.9999777 magnetization augmentation part 61.0782663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 4.2379 2.6475 2.1593 1.8325 1.3003 1.3003 1.0364 1.0364 0.8686 0.8686 0.6967 0.6561 0.6561 0.5321 0.3830 0.3830 0.4089 0.4089 0.1759 0.2935 0.2935 0.2477 0.2297 free energy = -0.296796484769E+04 energy without entropy= -0.296788955522E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 25) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.5915354E-05 (-0.1802982E-06) number of electron 1495.9999777 magnetization augmentation part 61.0782663 magnetization free energy = -0.296796485361E+04 energy without entropy= -0.296788958236E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -55.5928 2 -54.7400 3 -55.7758 4 -55.5718 5 -55.0115 6 -56.4843 7 -56.7095 8 -57.0709 9 -57.9906 10 -55.9369 11 -54.9261 12 -53.9935 13 -54.4681 14 -54.0611 15 -54.0585 16 -54.9450 17 -54.7310 18 -55.3817 19 -54.9807 20 -54.1951 21 -54.4033 22 -53.7523 23 -55.3429 24 -55.1100 25 -53.5732 26 -53.3747 27 -53.7908 28 -54.2102 29 -54.4778 30 -54.9211 31 -55.8610 32 -53.8212 33 -55.7384 34 -54.5108 35 -55.0603 36 -54.8235 37 -53.7248 38 -53.2933 39 -54.2903 40 -53.4576 41 -53.3458 42 -53.2882 43 -53.6446 44 -54.6606 45 -54.6744 46 -54.6013 47 -54.3980 48 -54.3823 49 -54.7482 50 -56.9828 51 -57.0179 52 -57.6742 53 -54.1488 54 -53.8058 55 -54.0329 56 -53.6410 57 -53.9765 58 -53.9403 59 -54.7126 60 -54.5772 61 -55.3102 62 -54.0383 63 -54.1165 64 -54.2540 65 -54.4507 66 -55.6590 67 -55.3267 68 -53.7891 69 -54.0213 70 -53.8808 71 -54.0133 72 -54.1722 73 -54.2955 74 -53.7408 75 -53.7964 76 -53.4502 77 -53.3749 78 -55.4291 79 -55.3170 80 -53.7883 81 -53.9272 82 -53.8968 83 -53.6503 84 -53.7144 85 -53.5118 86 -55.1036 87 -54.9062 88 -53.8709 89 -54.9322 90 -54.4207 91 -54.6911 92 -55.9261 93 -56.4228 94 -57.0498 95 -56.4232 96 -54.9902 97 -55.0691 98 -54.7990 99 -54.1466 100 -53.7665 101 -54.3890 102 -55.0230 103 -55.2264 104 -55.3423 105 -54.2250 106 -53.9586 107 -54.1514 108 -53.8914 109 -55.4571 110 -54.9960 111 -53.3693 112 -53.9804 113 -53.2695 114 -53.1268 115 -55.1632 116 -54.3051 117 -53.9990 118 -53.5509 119 -54.2044 120 -55.5491 121 -56.3957 122 -55.5036 123 -54.6005 124 -53.9093 125 -53.9952 126 -54.1581 127 -53.0201 128 -53.3352 129 -55.0372 130 -53.6696 131 -53.7382 132 -54.0648 133 -53.7562 134 -53.7839 135 -54.2129 136 -56.4052 137 -56.1612 138 -56.5446 139 -55.5820 140 -53.6992 141 -54.0476 142 -55.4973 143 -53.9575 144 -54.1827 145 -54.2697 146 -54.3501 147 -55.1345 148 -54.0037 149 -55.4326 150 -53.8248 151 -54.2351 152 -54.9870 153 -55.7844 154 -54.2751 155 -54.0011 156 -53.9474 157 -53.6432 158 -54.0810 159 -53.7232 160 -53.3023 161 -52.8047 162 -52.9800 163 -52.8623 164 -55.0318 165 -55.9069 166 -53.9425 167 -54.1184 168 -54.2153 169 -54.1943 170 -52.5904 171 -52.9025 172 -55.2506 173 -54.5560 174 -54.5858 175 -54.2598 176 -54.4189 177 -54.5129 178 -54.8201 179 -57.1843 180 -56.8875 181 -57.6549 182 -53.7913 183 -53.6770 184 -53.5126 185 -53.3907 186 -53.5301 187 -53.4358 188 -54.1605 189 -54.1205 190 -54.7591 191 -53.9465 192 -53.7009 193 -53.7774 194 -53.4094 195 -55.2964 196 -55.4635 197 -53.9111 198 -53.7797 199 -53.7949 200 -54.7107 201 -54.8994 202 -55.1733 203 -53.3526 204 -54.5307 205 -55.0128 206 -55.5073 207 -55.1160 208 -56.0473 209 -54.5795 210 -54.5134 211 -54.3108 212 -53.9417 213 -53.8366 214 -54.9546 215 -55.0558 216 -54.6547 217 -54.9420 218 -55.1365 219 -54.6806 220 -55.0821 221 -55.2471 222 -56.2107 223 -56.3107 224 -58.5627 225 -55.0778 226 -54.8008 227 -54.6800 228 -55.3917 229 -55.5279 230 -54.1748 231 -55.2470 232 -54.9238 233 -55.4312 234 -54.2698 235 -53.8724 236 -54.3220 237 -54.2246 238 -55.3007 239 -55.2426 240 -53.7620 241 -53.9649 242 -54.4603 243 -55.6425 244 -56.4783 245 -55.0158 246 -55.4343 247 -55.2657 248 -53.8474 249 -53.8376 250 -55.1748 251 -55.2519 252 -53.9672 253 -53.8383 254 -54.0808 255 -53.8540 256 -55.0121 257 -53.4907 258 -54.9139 259 -38.7787 260 -39.0397 261 -38.7027 262 -37.8387 263 -37.9970 264 -37.6047 265 -37.9297 266 -37.2714 267 -37.6009 268 -38.0954 269 -37.9673 270 -37.4713 271 -38.1450 272 -37.5550 273 -37.5331 274 -37.6240 275 -38.1112 276 -39.1351 277 -38.3836 278 -36.4248 279 -37.3453 280 -37.0328 281 -36.5872 282 -38.1614 283 -38.2702 284 -37.7795 285 -37.4959 286 -37.7023 287 -37.2202 288 -37.4411 289 -37.3141 290 -37.2837 291 -36.9052 292 -36.8928 293 -37.4969 294 -37.5363 295 -37.8646 296 -37.5772 297 -37.4943 298 -37.6520 299 -37.4851 300 -37.6772 301 -37.7198 302 -37.7422 303 -37.3103 304 -36.9391 305 -36.9394 306 -36.8487 307 -36.6237 308 -36.4987 309 -36.9474 310 -36.2225 311 -37.1863 312 -37.0674 313 -37.0813 314 -36.9251 315 -36.8793 316 -36.7373 317 -38.2060 318 -38.0485 319 -38.8077 320 -38.6877 321 -36.8375 322 -37.9292 323 -37.8470 324 -37.7089 325 -37.2272 326 -37.3407 327 -37.3469 328 -37.4014 329 -37.8001 330 -38.0961 331 -37.3350 332 -37.3433 333 -37.3674 334 -37.8741 335 -38.4141 336 -37.3800 337 -37.7382 338 -37.3019 339 -37.1871 340 -36.8565 341 -37.1488 342 -36.7204 343 -37.4500 344 -37.4906 345 -37.4347 346 -38.2313 347 -37.0125 348 -37.1141 349 -38.5809 350 -40.6202 351 -38.2360 352 -37.6828 353 -38.2922 354 -38.0867 355 -38.7732 356 -37.9386 357 -38.2230 358 -38.0428 359 -38.1441 360 -37.6663 361 -37.1546 362 -36.9251 363 -37.2511 364 -37.7864 365 -36.8479 366 -37.2128 367 -37.7049 368 -37.0828 369 -36.5988 370 -36.1788 371 -36.3517 372 -36.5194 373 -36.3555 374 -36.8684 375 -38.1168 376 -37.3977 377 -37.6570 378 -36.8945 379 -37.0487 380 -36.7182 381 -37.1958 382 -36.9844 383 -37.4259 384 -37.5782 385 -36.9751 386 -37.0188 387 -38.0119 388 -37.6378 389 -38.1084 390 -37.7383 391 -37.7874 392 -38.0874 393 -38.3762 394 -37.5028 395 -40.2623 396 -38.4393 397 -38.1288 398 -37.5978 399 -37.7432 400 -37.5797 401 -39.0356 402 -38.2782 403 -40.1093 404 -38.0461 405 -40.3254 406 -39.3986 407 -38.2736 408 -39.0887 409 -39.1034 410 -37.8091 411 -37.9600 412 -37.6673 413 -37.5868 414 -37.5513 415 -37.5919 416 -38.7120 417 -38.3794 418 -38.2876 419 -39.1048 420 -37.6729 421 -38.3771 422 -37.7235 423 -36.5710 424 -37.1614 425 -36.8571 426 -36.8886 427 -38.4445 428 -37.5262 429 -39.4737 430 -38.9550 431 -38.8090 432 -38.3889 433 -36.6056 434 -37.8902 435 -75.9224 436 -74.2862 437 -76.4880 438 -76.7180 439 -76.3963 440 -76.4796 441 -77.0692 442 -77.3104 443 -75.7601 444 -76.4571 445 -76.8044 446 -75.8036 447 -76.5035 448 -75.2422 449 -76.1828 450 -77.7393 451 -76.6644 452 -76.4811 453 -77.0863 454 -75.8199 455 -74.4836 456 -75.4021 457 -76.4175 458 -77.9217 459 -79.5316 460 -80.0658 461 -80.7088 462 -80.7543 463 -80.6150 464 -77.3180 465 -76.9981 466 -82.1163 467 -80.9716 468 -81.2596 469 -82.1730 470 -80.8913 471 -70.7249 472 -70.0865 473 -70.6180 474 -69.3116 475 -70.6370 476 -69.8279 477 -70.4986 478 -69.3613 479 -70.2672 480 -69.2874 481 -70.7952 482 -69.6087 E-fermi : 1.5515 XC(G=0): -7.4142 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8924 2.00000 2 -27.4256 2.00000 3 -27.0613 2.00000 4 -26.0175 2.00000 5 -25.3849 2.00000 6 -25.1426 2.00000 7 -24.8786 2.00000 8 -24.7379 2.00000 9 -24.5909 2.00000 10 -23.9397 2.00000 11 -23.6968 2.00000 12 -23.5362 2.00000 13 -23.5075 2.00000 14 -23.4627 2.00000 15 -23.4354 2.00000 16 -23.2513 2.00000 17 -23.1833 2.00000 18 -23.1364 2.00000 19 -23.0438 2.00000 20 -23.0081 2.00000 21 -22.8430 2.00000 22 -22.6943 2.00000 23 -22.6397 2.00000 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47480.85318 5935.25968 -6970.81316 2402.67432 E(xc) -5917.88268 -5906.04649 -5921.78363 -1.56282 -4.99331 1.63875 Local -46858.86581-33485.88142-93066.96455-11914.15240 15265.21877 -5211.43840 n-local -2580.12434 -2604.24338 -2587.74156 -12.91793 10.49864 3.21629 augment 300.60498 309.31686 316.32725 2.88396 0.64300 -1.50751 Kinetic 24497.08208 24369.37336 24896.72348 148.28140 49.58132 -136.76323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 357.9356489 369.5014594 431.0098142 84.7366688 -55.6394727 -44.1544877 in kB 113.2373157 116.8963012 136.3552207 26.8074805 -17.6022270 -13.9688116 external PRESSURE = 122.1629459 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 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4.716833 10.419770 1.175617 1.02049 8.69630 16.89058 -7.015569 -6.626464 5.445046 14.48400 2.79481 8.01153 1.515476 1.418520 -1.634176 3.49746 13.46163 6.57879 1.023563 1.661289 -4.680995 7.31677 0.92802 11.93593 -5.124522 -2.374201 -1.491000 4.02634 0.31253 8.56210 1.128649 2.584637 0.904663 8.72921 13.04941 6.90251 3.809337 0.308329 -0.401310 16.93202 13.20657 4.32000 -1.149329 -0.113735 -0.725559 10.93064 6.03098 14.11841 -0.469104 0.191976 0.098008 12.39641 5.98428 12.58486 -2.471410 -6.302329 -0.032945 12.78141 10.35907 5.66657 -0.099841 0.133524 0.288500 11.29337 11.18221 7.11787 0.074737 -0.394603 0.008726 15.70898 5.00315 13.77766 0.216756 0.584317 -2.156912 13.94311 4.07032 12.21099 0.556425 0.236772 -2.912441 5.01592 14.73095 12.77499 -1.815561 -1.454353 -1.046037 5.86593 16.94410 12.98203 -0.742350 4.925712 -3.278589 4.72323 8.99761 10.84608 -1.416547 -1.424564 0.385529 6.52228 9.77354 11.77850 0.059423 5.600106 0.741438 5.19653 11.55130 12.48032 5.066203 -3.203727 -2.118027 7.67178 11.69755 12.05195 -0.230400 -0.750415 1.463898 14.45384 16.71882 14.06826 0.017933 0.270208 1.914173 16.97376 5.64933 1.26604 1.712571 0.041581 1.935305 13.75580 17.00495 6.15234 -0.635711 1.502667 -0.318439 14.98998 8.99116 12.35831 1.812016 0.111988 0.560908 13.42538 11.04515 16.30223 0.357907 -0.220428 1.311773 9.67055 1.85946 0.30290 0.110183 -1.857844 1.063921 12.23344 15.66758 12.41488 -1.442721 0.788861 -1.901534 4.13154 14.83497 1.46112 4.607989 -1.439680 5.048732 10.08179 5.29775 10.48800 1.746957 -0.775989 -0.751134 2.15134 10.82765 16.83813 -0.880177 0.552881 1.720235 7.90183 13.03938 1.24279 1.433969 0.568593 2.525397 5.45126 0.74800 10.30780 1.471201 6.446329 2.170406 ----------------------------------------------------------------------------------- total drift: -0.117342 0.100832 0.070735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2967.9648536089 eV energy without entropy= -2967.8895823625 energy(sigma->0) = -2967.93976319 d Force = 0.9374682E+02[ 0.481E+00, 0.187E+03] d Energy = 0.8784347E+02 0.590E+01 d Force =-0.3148925E+04[-0.371E+04,-0.258E+04] d Ewald =-0.3137081E+04-0.118E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) : 0.1236028E+03 (-0.2356147E+04) number of electron 1496.0000037 magnetization augmentation part 60.5505559 magnetization free energy = -0.284436205109E+04 energy without entropy= -0.284434308277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1438360E+03 (-0.1658976E+03) number of electron 1496.0000025 magnetization augmentation part 62.2976215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 0.7181 free energy = -0.298819808217E+04 energy without entropy= -0.298826043567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1004124E+02 (-0.7614190E+01) number of electron 1496.0000027 magnetization augmentation part 61.7682916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 0.7305 0.7305 free energy = -0.297815683896E+04 energy without entropy= -0.297819291801E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.2236626E+01 (-0.2696150E+01) number of electron 1496.0000025 magnetization augmentation part 61.0163479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8033 1.0336 1.0336 0.3426 free energy = -0.297592021301E+04 energy without entropy= -0.297597436752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.2011323E+01 (-0.1555913E+01) number of electron 1496.0000030 magnetization augmentation part 61.1241914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 1.2439 1.2439 0.5486 0.3390 free energy = -0.297390888979E+04 energy without entropy= -0.297391545028E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) : 0.4458867E+00 (-0.9175025E+00) number of electron 1496.0000021 magnetization augmentation part 60.8185268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8418 1.4258 1.4258 0.6447 0.3960 0.3167 free energy = -0.297346300313E+04 energy without entropy= -0.297346463853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 2529 total energy-change (2. order) : 0.6469478E+00 (-0.4885109E+00) number of electron 1496.0000031 magnetization augmentation part 60.7280382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 1.8605 1.3399 0.8214 0.5692 0.2895 0.3399 free energy = -0.297281605529E+04 energy without entropy= -0.297277725440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1971527E+00 (-0.3173444E+00) number of electron 1496.0000026 magnetization augmentation part 60.7291434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8410 2.0859 1.2066 0.7823 0.7823 0.3822 0.3822 0.2656 free energy = -0.297261890260E+04 energy without entropy= -0.297257676716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.5240609E-01 (-0.1479450E+00) number of electron 1496.0000027 magnetization augmentation part 60.6996290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 2.2082 1.1277 0.9244 0.9244 0.5217 0.3335 0.2828 0.2055 free energy = -0.297256649652E+04 energy without entropy= -0.297244445765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.9111864E-01 (-0.7236642E-01) number of electron 1496.0000029 magnetization augmentation part 60.6684935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 2.2809 1.1085 1.1085 1.0567 0.5423 0.4908 0.3205 0.2765 0.1974 free energy = -0.297247537787E+04 energy without entropy= -0.297235997462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.7006870E-02 (-0.1113803E-01) number of electron 1496.0000027 magnetization augmentation part 60.6844712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8196 2.3410 1.2694 1.2694 0.9562 0.5873 0.5873 0.4045 0.3106 0.2755 0.1951 free energy = -0.297246837100E+04 energy without entropy= -0.297234414472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 12) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.3562230E-02 (-0.4155422E-02) number of electron 1496.0000027 magnetization augmentation part 60.6754939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8180 2.4143 1.6763 1.1938 0.8488 0.8488 0.5142 0.4849 0.3269 0.2753 0.1977 0.2168 free energy = -0.297247193323E+04 energy without entropy= -0.297235670888E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 13) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3841287E-02 (-0.2964232E-02) number of electron 1496.0000027 magnetization augmentation part 60.6728695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 2.4811 1.8900 1.1623 0.8445 0.8445 0.7280 0.4687 0.4221 0.3105 0.2808 0.2000 0.2000 free energy = -0.297246809195E+04 energy without entropy= -0.297234289867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 14) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1567336E-02 (-0.1025131E-02) number of electron 1496.0000027 magnetization augmentation part 60.6862185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 2.5266 1.8980 1.1956 0.8934 0.8934 0.8644 0.4720 0.4720 0.3411 0.2933 0.2833 0.1965 0.1965 free energy = -0.297246965928E+04 energy without entropy= -0.297233971842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 15) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.8983629E-03 (-0.3003547E-03) number of electron 1496.0000027 magnetization augmentation part 60.6837721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 2.5606 1.8085 1.3391 0.9342 0.9342 0.8870 0.5588 0.5008 0.4097 0.3160 0.2828 0.2583 0.1966 0.1966 free energy = -0.297247055765E+04 energy without entropy= -0.297234931483E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 16) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.7391789E-03 (-0.2350246E-03) number of electron 1496.0000027 magnetization augmentation part 60.6838489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 2.5992 1.6823 1.6823 0.9742 0.9742 0.8086 0.8086 0.4737 0.4737 0.3457 0.3024 0.2853 0.2213 0.1966 0.1966 free energy = -0.297247129682E+04 energy without entropy= -0.297234476858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 17) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.9654664E-03 (-0.1249211E-03) number of electron 1496.0000027 magnetization augmentation part 60.6848551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 2.6402 1.8080 1.8080 1.0458 1.0458 0.8616 0.8616 0.5571 0.4484 0.4484 0.3216 0.3028 0.2838 0.2244 0.1964 0.1964 free energy = -0.297247226229E+04 energy without entropy= -0.297234656273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 18) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8839733E-03 (-0.4261089E-04) number of electron 1496.0000027 magnetization augmentation part 60.6836040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8314 2.6541 2.1331 1.7129 1.0964 1.0964 0.9100 0.9100 0.7060 0.5174 0.4401 0.4401 0.3244 0.2894 0.2894 0.2210 0.1966 0.1966 free energy = -0.297247314626E+04 energy without entropy= -0.297234734238E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 19) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.7195444E-03 (-0.2496701E-04) number of electron 1496.0000027 magnetization augmentation part 60.6833805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 2.7268 2.3003 1.7173 1.1822 1.1822 0.8682 0.8682 0.8348 0.6199 0.4646 0.4646 0.3983 0.3227 0.2890 0.2890 0.2212 0.1966 0.1966 free energy = -0.297247386581E+04 energy without entropy= -0.297234854203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 20) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) :-0.4363985E-03 (-0.9920246E-05) number of electron 1496.0000027 magnetization augmentation part 60.6830556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8645 2.9188 2.3921 1.5919 1.5919 1.0989 0.9334 0.9334 0.8137 0.8137 0.5342 0.4521 0.4521 0.3849 0.3234 0.2885 0.2885 0.2211 0.1966 0.1966 free energy = -0.297247430221E+04 energy without entropy= -0.297234859103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 21) --------------------------------------- eigenvalue-minimisations : 1935 total energy-change (2. order) :-0.3126428E-03 (-0.5703812E-05) number of electron 1496.0000027 magnetization augmentation part 60.6829993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 3.2207 2.5039 1.6982 1.6982 1.0463 1.0463 0.9988 0.8521 0.8521 0.6339 0.5025 0.4474 0.4474 0.3733 0.3222 0.2890 0.2890 0.2211 0.1966 0.1966 free energy = -0.297247461485E+04 energy without entropy= -0.297234920855E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 22) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) :-0.1904796E-03 (-0.3731995E-05) number of electron 1496.0000027 magnetization augmentation part 60.6836248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 3.6197 2.6243 1.8980 1.6112 1.2155 1.2155 0.9007 0.9007 0.7950 0.7950 0.5681 0.4568 0.4568 0.4108 0.3659 0.3220 0.2890 0.2890 0.1966 0.1966 0.2211 free energy = -0.297247480533E+04 energy without entropy= -0.297234916156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 23) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) :-0.8909593E-04 (-0.1442921E-05) number of electron 1496.0000027 magnetization augmentation part 60.6835287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 4.1019 2.6218 1.9355 1.8358 1.2479 1.2479 0.9526 0.9526 0.8103 0.7614 0.7614 0.5162 0.4522 0.4522 0.4124 0.3655 0.3222 0.2890 0.2890 0.1966 0.1966 0.2211 free energy = -0.297247489443E+04 energy without entropy= -0.297234935237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 24) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.4197328E-04 (-0.8044491E-06) number of electron 1496.0000027 magnetization augmentation part 60.6834526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 4.5263 2.6936 2.1606 1.7595 1.2662 1.2662 1.0278 1.0278 0.8502 0.8502 0.7132 0.6098 0.5057 0.4541 0.4541 0.4070 0.3645 0.3223 0.2890 0.2890 0.1966 0.1966 0.2211 free energy = -0.297247493640E+04 energy without entropy= -0.297234935244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 25) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.2021040E-04 (-0.3671532E-06) number of electron 1496.0000027 magnetization augmentation part 60.6833483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 4.9796 2.7123 2.3399 1.6302 1.5588 1.0791 1.0791 1.0527 0.9364 0.9364 0.7471 0.7471 0.5571 0.4590 0.4590 0.4320 0.4002 0.3650 0.3224 0.2890 0.2890 0.1966 0.1966 0.2211 free energy = -0.297247495661E+04 energy without entropy= -0.297234938573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 26) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.9738753E-05 (-0.2114544E-06) number of electron 1496.0000027 magnetization augmentation part 60.6833483 magnetization free energy = -0.297247496635E+04 energy without entropy= -0.297234942226E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.9311 2 -54.8722 3 -55.1686 4 -54.7275 5 -54.8047 6 -55.7401 7 -55.6948 8 -57.1862 9 -57.1149 10 -55.4531 11 -54.5595 12 -54.1473 13 -54.2729 14 -54.2459 15 -54.4541 16 -55.2692 17 -54.9893 18 -55.5089 19 -55.2355 20 -54.4130 21 -54.6310 22 -53.6670 23 -55.5188 24 -55.2225 25 -53.4655 26 -53.4310 27 -53.7729 28 -54.1589 29 -54.4650 30 -54.8164 31 -55.6350 32 -54.2064 33 -55.8255 34 -55.2799 35 -56.0092 36 -55.7415 37 -54.5038 38 -54.1057 39 -54.7734 40 -54.1279 41 -53.2004 42 -53.1603 43 -54.1684 44 -54.4929 45 -54.5630 46 -54.4524 47 -54.2332 48 -54.2674 49 -54.5112 50 -56.2788 51 -55.9493 52 -57.7033 53 -54.3160 54 -54.0689 55 -54.3851 56 -54.0114 57 -54.0411 58 -54.2850 59 -54.9021 60 -54.7630 61 -55.4480 62 -54.2547 63 -54.3334 64 -54.5025 65 -54.5227 66 -55.8107 67 -55.4735 68 -53.8821 69 -54.0756 70 -54.0042 71 -54.1024 72 -54.2649 73 -54.4478 74 -53.9524 75 -54.1306 76 -53.7444 77 -53.6808 78 -55.9221 79 -55.2368 80 -53.6063 81 -53.5463 82 -53.7649 83 -53.4914 84 -53.8473 85 -53.5915 86 -55.0822 87 -54.8085 88 -54.0761 89 -54.9127 90 -54.8754 91 -54.5517 92 -55.9259 93 -55.6190 94 -56.9275 95 -56.1828 96 -54.8231 97 -54.5051 98 -54.5063 99 -53.9133 100 -54.0254 101 -54.4131 102 -55.1969 103 -55.4993 104 -55.4025 105 -54.4020 106 -54.0966 107 -54.3121 108 -54.0233 109 -55.6470 110 -54.9980 111 -53.5556 112 -53.8362 113 -53.2560 114 -53.1115 115 -54.7813 116 -54.3644 117 -54.4367 118 -54.4795 119 -54.3940 120 -55.4375 121 -55.2887 122 -55.5446 123 -54.4876 124 -53.8241 125 -53.8540 126 -53.8798 127 -53.0655 128 -53.2257 129 -55.5696 130 -54.3592 131 -54.6572 132 -54.3211 133 -53.8570 134 -54.0376 135 -54.7568 136 -56.5079 137 -56.3811 138 -55.8413 139 -55.2763 140 -54.2311 141 -54.3605 142 -55.8163 143 -54.7429 144 -54.4046 145 -54.7081 146 -54.3864 147 -55.2613 148 -54.0457 149 -54.8496 150 -54.0425 151 -54.3116 152 -54.6032 153 -56.0300 154 -54.8911 155 -54.3478 156 -54.4835 157 -54.0858 158 -54.4870 159 -53.8676 160 -53.4871 161 -53.2005 162 -53.1875 163 -52.9748 164 -55.0799 165 -55.8923 166 -54.0572 167 -54.0130 168 -54.3547 169 -54.2625 170 -52.7791 171 -53.0029 172 -55.4610 173 -54.4547 174 -54.5453 175 -54.2197 176 -54.2040 177 -54.2422 178 -54.6861 179 -56.1616 180 -56.2190 181 -57.5823 182 -53.8091 183 -53.6256 184 -53.6633 185 -53.3845 186 -53.3984 187 -53.6444 188 -54.0230 189 -54.0510 190 -54.7578 191 -53.9001 192 -53.7296 193 -53.7847 194 -53.5344 195 -55.0806 196 -55.5513 197 -54.0072 198 -54.1274 199 -53.9372 200 -54.9139 201 -55.2674 202 -55.2804 203 -53.9940 204 -55.0470 205 -55.2818 206 -55.0148 207 -55.3475 208 -56.6168 209 -55.1371 210 -55.0646 211 -55.2588 212 -54.7459 213 -53.8252 214 -55.1744 215 -56.2859 216 -54.7812 217 -55.5556 218 -55.2379 219 -54.6542 220 -55.3145 221 -55.2892 222 -56.8618 223 -56.6002 224 -58.8407 225 -55.1469 226 -55.0530 227 -54.8593 228 -55.7946 229 -55.3625 230 -54.4011 231 -55.1229 232 -55.3172 233 -55.5739 234 -54.4632 235 -54.1370 236 -54.5038 237 -54.4458 238 -55.5890 239 -55.9400 240 -54.4400 241 -54.3877 242 -55.2735 243 -55.8024 244 -56.9070 245 -54.9753 246 -55.9669 247 -55.7884 248 -54.6916 249 -54.3168 250 -55.6590 251 -55.6300 252 -54.1375 253 -54.0330 254 -54.1034 255 -54.0637 256 -55.1682 257 -53.4993 258 -55.5878 259 -38.2987 260 -37.7947 261 -37.1467 262 -36.9966 263 -37.2264 264 -37.5161 265 -39.9779 266 -39.7204 267 -37.5687 268 -38.0175 269 -37.7526 270 -37.0747 271 -37.8717 272 -36.9554 273 -37.2890 274 -37.8506 275 -37.9221 276 -38.9939 277 -38.8373 278 -37.5711 279 -38.2418 280 -37.6179 281 -37.4756 282 -38.6834 283 -37.8898 284 -36.8248 285 -37.0769 286 -37.8479 287 -37.4984 288 -37.1878 289 -36.9606 290 -37.5247 291 -37.1995 292 -37.4096 293 -37.7282 294 -39.5684 295 -40.1994 296 -37.4571 297 -37.4337 298 -37.6509 299 -37.6596 300 -37.8800 301 -38.1481 302 -37.9772 303 -37.6057 304 -37.5053 305 -37.0341 306 -37.4111 307 -36.5056 308 -36.6002 309 -37.0855 310 -36.7324 311 -37.3189 312 -37.2877 313 -37.2678 314 -37.1540 315 -37.2671 316 -37.0738 317 -38.0429 318 -38.3427 319 -38.6691 320 -38.2083 321 -36.8813 322 -36.8294 323 -37.6374 324 -42.4780 325 -37.2643 326 -37.3341 327 -37.7239 328 -37.8481 329 -37.7502 330 -36.9894 331 -37.4455 332 -36.8018 333 -38.2687 334 -38.9127 335 -37.8047 336 -37.4414 337 -36.7214 338 -37.5940 339 -37.0173 340 -37.0209 341 -37.8085 342 -36.9138 343 -37.8723 344 -37.1815 345 -37.3290 346 -37.5496 347 -36.8352 348 -36.6615 349 -37.0419 350 -40.6425 351 -37.3729 352 -38.8426 353 -38.9657 354 -38.4114 355 -37.1513 356 -37.4106 357 -37.5685 358 -38.7722 359 -38.3924 360 -37.7084 361 -38.0389 362 -37.6676 363 -37.3060 364 -38.2580 365 -37.4417 366 -37.5173 367 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-76.1819 445 -77.0544 446 -74.9735 447 -74.5441 448 -73.9868 449 -76.6696 450 -77.1506 451 -73.2646 452 -73.9968 453 -76.8165 454 -76.7477 455 -76.0054 456 -75.8084 457 -77.0072 458 -78.5437 459 -77.2885 460 -79.3090 461 -80.9186 462 -80.9502 463 -79.7228 464 -75.8690 465 -76.5518 466 -79.6818 467 -81.2996 468 -79.7449 469 -82.3656 470 -81.8448 471 -71.3487 472 -70.6465 473 -71.1103 474 -71.5043 475 -71.1080 476 -70.9662 477 -71.4866 478 -71.7908 479 -70.4257 480 -71.8526 481 -71.1771 482 -68.5387 E-fermi : 1.1127 XC(G=0): -7.4637 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1912 2.00000 2 -26.7464 2.00000 3 -26.6213 2.00000 4 -26.5148 2.00000 5 -24.8999 2.00000 6 -24.3966 2.00000 7 -24.3188 2.00000 8 -23.8486 2.00000 9 -23.7945 2.00000 10 -23.6183 2.00000 11 -23.4632 2.00000 12 -23.3491 2.00000 13 -23.2778 2.00000 14 -23.1693 2.00000 15 -23.0760 2.00000 16 -23.0326 2.00000 17 -22.8551 2.00000 18 -22.8534 2.00000 19 -22.8283 2.00000 20 -22.7541 2.00000 21 -22.7410 2.00000 22 -22.6755 2.00000 23 -22.5929 2.00000 24 -22.5879 2.00000 25 -22.4872 2.00000 26 -22.2427 2.00000 27 -22.0788 2.00000 28 -21.8668 2.00000 29 -21.3850 2.00000 30 -20.8768 2.00000 31 -20.8599 2.00000 32 -20.8362 2.00000 33 -20.7202 2.00000 34 -20.6572 2.00000 35 -20.3113 2.00000 36 -20.2837 2.00000 37 -20.0326 2.00000 38 -19.8936 2.00000 39 -19.7630 2.00000 40 -19.5449 2.00000 41 -19.3771 2.00000 42 -19.2941 2.00000 43 -19.2676 2.00000 44 -19.0567 2.00000 45 -18.8676 2.00000 46 -18.8189 2.00000 47 -18.8018 2.00000 48 -18.6126 2.00000 49 -18.3650 2.00000 50 -18.3438 2.00000 51 -18.3069 2.00000 52 -18.0381 2.00000 53 -18.0119 2.00000 54 -17.8575 2.00000 55 -17.8269 2.00000 56 -17.7870 2.00000 57 -17.6674 2.00000 58 -17.5076 2.00000 59 -17.4760 2.00000 60 -17.3214 2.00000 61 -17.2800 2.00000 62 -17.2136 2.00000 63 -17.2009 2.00000 64 -17.1309 2.00000 65 -17.0717 2.00000 66 -17.0366 2.00000 67 -17.0044 2.00000 68 -16.8683 2.00000 69 -16.8162 2.00000 70 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-14.5938 2.00000 120 -14.5855 2.00000 121 -14.5516 2.00000 122 -14.4629 2.00000 123 -14.4476 2.00000 124 -14.4135 2.00000 125 -14.3944 2.00000 126 -14.3692 2.00000 127 -14.3440 2.00000 128 -14.3255 2.00000 129 -14.2880 2.00000 130 -14.2424 2.00000 131 -14.2006 2.00000 132 -14.1836 2.00000 133 -14.1381 2.00000 134 -14.1260 2.00000 135 -14.0999 2.00000 136 -14.0706 2.00000 137 -14.0412 2.00000 138 -13.9943 2.00000 139 -13.9771 2.00000 140 -13.9536 2.00000 141 -13.9430 2.00000 142 -13.9355 2.00000 143 -13.8842 2.00000 144 -13.8005 2.00000 145 -13.7980 2.00000 146 -13.7832 2.00000 147 -13.7263 2.00000 148 -13.7082 2.00000 149 -13.6653 2.00000 150 -13.6392 2.00000 151 -13.5946 2.00000 152 -13.5771 2.00000 153 -13.5404 2.00000 154 -13.5368 2.00000 155 -13.5153 2.00000 156 -13.4757 2.00000 157 -13.4055 2.00000 158 -13.3801 2.00000 159 -13.3196 2.00000 160 -13.2939 2.00000 161 -13.2260 2.00000 162 -13.1274 2.00000 163 -13.1152 2.00000 164 -13.0910 2.00000 165 -13.0047 2.00000 166 -12.9371 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24595.57977 5481.09965 -7897.36406 2449.55760 Hartree 23938.88471 15728.61154 44543.37494 5477.62218 -6476.72972 2085.13922 E(xc) -5903.66453 -5894.86588 -5907.35417 -1.92407 -4.63074 1.53252 Local -45398.34472-30278.73566-87350.08086-10974.36614 14240.67344 -4477.06980 n-local -2576.60045 -2591.96997 -2594.13425 -14.85095 9.00173 -4.75813 augment 299.49445 308.57869 313.37729 3.69561 0.59623 -1.44590 Kinetic 24426.25499 24339.86499 24769.77005 147.46633 43.12691 -96.58988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 325.7507603 296.2267580 391.8493928 118.7426162 -85.3262035 -43.6343777 in kB 103.0552330 93.7149541 123.9663430 37.5656774 -26.9939870 -13.8042685 external PRESSURE = 106.9121767 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 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10.94023 3.01706 0.008420 0.472068 0.262667 9.18845 15.00018 2.77741 -0.125626 -0.263645 -0.011647 9.59465 14.99796 5.22680 -0.026865 -0.007616 -0.540818 4.93006 11.44648 7.72726 -0.350920 -2.266295 -1.119975 7.16014 11.06647 7.81648 1.652761 -0.345704 -0.370802 7.48732 15.35011 6.67768 -0.281142 -1.222871 0.213527 5.02429 15.55101 7.06634 0.795253 0.326146 -0.150248 1.00242 14.71713 5.57666 -1.125961 0.845661 0.950084 2.84541 11.34510 6.36289 -0.381520 -1.230284 -1.107603 1.07593 10.52144 5.13425 -0.377824 -3.842674 -2.240757 0.64790 9.67365 1.71232 -0.217431 -2.126988 -0.222927 16.82230 10.73968 3.64295 -0.186144 -0.789758 -0.165733 0.81708 14.53689 2.26103 -0.338431 -0.037862 -0.764806 1.98737 13.42767 0.34654 0.683012 1.266875 -1.432686 2.28440 16.63480 8.19018 2.703186 3.010089 -1.935943 3.69264 16.22538 6.51989 -2.379412 0.429267 2.397378 3.97066 15.98051 8.54051 -1.335537 0.131453 -2.753567 2.47146 12.31274 9.21245 -0.858833 -1.237418 0.613460 1.37522 13.37147 9.75205 -0.632706 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17.05223 2.69078 1.392015 -1.249316 -0.280104 3.87886 12.64420 16.10143 -2.535322 -5.182893 -0.172690 0.89667 8.56622 17.02729 3.228431 3.249650 -2.355774 14.53674 2.86190 8.11782 -2.592007 3.647758 -1.436867 3.51324 13.19623 6.69636 3.121887 2.978710 -8.937612 7.05332 0.88377 11.79109 9.675177 7.724244 12.736163 4.18093 0.49444 8.72042 -2.628865 1.319846 -3.920738 8.83806 13.05845 6.87670 3.383886 1.151650 -0.368723 16.89193 13.12507 4.28148 -1.053326 1.693759 -1.820563 10.88082 6.11970 14.06956 -0.764391 -0.049882 1.987943 12.03159 5.68159 12.47440 2.108193 -0.874202 -0.359296 12.76054 10.38863 5.72273 0.676615 -0.733675 -1.284062 11.34700 11.14973 7.10028 -2.010972 0.153179 0.777408 15.82846 5.03556 13.55430 -2.063945 0.998117 -0.184553 14.13960 3.88320 11.88830 -0.160260 -0.677945 -0.356367 4.68031 14.72190 12.82038 -0.337115 -1.719980 -1.064346 5.68504 17.12460 13.02302 1.376156 -0.809088 0.960438 4.67834 8.87890 10.95678 -1.152406 -1.137434 -0.626234 6.59817 9.79438 11.72491 -1.993313 0.090541 1.270037 5.42637 11.53558 12.37739 -0.464855 -2.245838 -2.724881 7.69530 11.75391 12.13471 1.763126 -1.750837 0.572240 14.44509 16.78128 14.20468 1.407274 -4.234314 1.705115 17.02958 5.63355 1.33816 -2.115286 2.212201 0.122668 13.72456 16.98739 6.07820 0.246488 1.547250 1.395508 15.09810 9.01957 12.36387 -0.697093 -0.177408 -5.796269 13.35872 11.04397 16.32655 -1.183672 3.996169 -1.366300 9.66730 1.71554 0.27571 -0.145165 1.742011 -1.731264 12.11002 15.65550 12.24581 4.916667 -5.105462 -0.559656 4.27016 14.65574 1.63354 -0.919118 7.893421 -30.105626 10.11450 5.28790 10.48326 -1.547822 0.699741 0.774946 2.12366 10.84813 16.90328 1.916797 -3.134784 -4.085351 7.95124 13.03922 1.29646 -0.008558 -2.094548 -1.033984 5.43616 0.93307 10.45736 -2.467110 -9.589254 2.423569 ----------------------------------------------------------------------------------- total drift: 0.011239 -0.037747 -0.072404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2972.4749663484 eV energy without entropy= -2972.3494222568 energy(sigma->0) = -2972.43311832 d Force = 0.2214563E+02[-0.125E+03, 0.170E+03] d Energy = 0.4510113E+01 0.176E+02 d Force = 0.5260048E+04[ 0.423E+04, 0.629E+04] d Ewald = 0.5186085E+04 0.740E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.510113 1 .order -22.145635 -169.540562 125.249292 (g-gl).g = 0.219E+03 g.g = 0.258E+03 gl.gl = 0.416E+03 g(Force) = 0.258E+03 g(Stress)= 0.000E+00 ortho =-0.112E+01 gamma = 0.52801 trial = 0.65831 opt step = 0.31959 (harmonic = 0.37861) maximal distance =0.19470548 next E = -3007.100006 (d E = -39.13515) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.8125952E+01 (-0.6687799E+03) number of electron 1495.9999881 magnetization augmentation part 60.4110819 magnetization free energy = -0.298060090834E+04 energy without entropy= -0.298051861990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2948964E+02 (-0.3235041E+02) number of electron 1495.9999879 magnetization augmentation part 61.3977553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6605 0.6605 free energy = -0.301009054832E+04 energy without entropy= -0.301007545711E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) : 0.2851057E+01 (-0.4237669E+01) number of electron 1495.9999890 magnetization augmentation part 60.8234486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5674 0.5674 0.5674 free energy = -0.300723949107E+04 energy without entropy= -0.300730482676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1939107E+01 (-0.9111855E+00) number of electron 1495.9999881 magnetization augmentation part 60.7409706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6525 0.7956 0.7956 0.3662 free energy = -0.300530038368E+04 energy without entropy= -0.300540912510E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.6597889E-01 (-0.7270916E+00) number of electron 1495.9999877 magnetization augmentation part 60.8184636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 1.1090 1.1090 0.3222 0.3222 free energy = -0.300536636258E+04 energy without entropy= -0.300532319824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.6107037E+00 (-0.4146873E+00) number of electron 1495.9999883 magnetization augmentation part 60.7178936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7781 1.3752 1.3752 0.4984 0.3207 0.3207 free energy = -0.300475565890E+04 energy without entropy= -0.300462379495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.3789479E-03 (-0.3319885E+00) number of electron 1495.9999877 magnetization augmentation part 60.6584824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 1.9034 1.1689 0.6387 0.5081 0.2893 0.2893 free energy = -0.300475603785E+04 energy without entropy= -0.300466797441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.2063043E+00 (-0.1860103E+00) number of electron 1495.9999878 magnetization augmentation part 60.6337040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 2.1791 0.9662 0.9332 0.5288 0.3853 0.2734 0.2734 free energy = -0.300454973356E+04 energy without entropy= -0.300445074555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.2943625E-01 (-0.6724063E-01) number of electron 1495.9999881 magnetization augmentation part 60.6366011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 2.2665 0.9827 0.9827 0.6950 0.3769 0.3769 0.2349 0.2349 free energy = -0.300452029731E+04 energy without entropy= -0.300440307764E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3674654E-01 (-0.3872027E-01) number of electron 1495.9999880 magnetization augmentation part 60.6030059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7666 2.2746 1.0755 1.0755 0.6501 0.6501 0.3522 0.3522 0.2429 0.2263 free energy = -0.300448355077E+04 energy without entropy= -0.300438409965E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2364619E-02 (-0.5273252E-02) number of electron 1495.9999880 magnetization augmentation part 60.6186794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 2.2801 1.2027 1.2027 0.7077 0.7077 0.4251 0.3392 0.3392 0.2395 0.2265 free energy = -0.300448118616E+04 energy without entropy= -0.300435704670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 12) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.5985190E-03 (-0.2408197E-02) number of electron 1495.9999880 magnetization augmentation part 60.6213846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7756 2.3078 1.2996 1.2996 0.7986 0.7986 0.5845 0.3501 0.3501 0.2864 0.2281 0.2281 free energy = -0.300448058764E+04 energy without entropy= -0.300435922290E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 13) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1255159E-02 (-0.9826051E-03) number of electron 1495.9999880 magnetization augmentation part 60.6237415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 2.3599 1.3830 1.3830 0.9767 0.7040 0.7040 0.4276 0.3514 0.3514 0.2660 0.2255 0.2255 free energy = -0.300447933248E+04 energy without entropy= -0.300435521776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 14) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.1902347E-03 (-0.6238648E-03) number of electron 1495.9999880 magnetization augmentation part 60.6220546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7869 2.5070 1.4930 1.4930 0.8970 0.8970 0.6534 0.5704 0.3517 0.3517 0.3082 0.2566 0.2252 0.2252 free energy = -0.300447952271E+04 energy without entropy= -0.300435621515E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 15) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1051141E-03 (-0.2929656E-03) number of electron 1495.9999880 magnetization augmentation part 60.6216108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 2.5842 1.6554 1.4425 0.9272 0.9272 0.6480 0.6480 0.4704 0.3513 0.3513 0.2862 0.2565 0.2239 0.2239 free energy = -0.300447941760E+04 energy without entropy= -0.300435713562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 16) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.9157952E-04 (-0.6833416E-04) number of electron 1495.9999880 magnetization augmentation part 60.6222754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 2.5886 1.5937 1.5937 0.9371 0.9371 0.7067 0.7067 0.5587 0.3555 0.3555 0.3280 0.2826 0.2500 0.2237 0.2237 free energy = -0.300447950918E+04 energy without entropy= -0.300435711266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 17) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.7356668E-04 (-0.2367310E-04) number of electron 1495.9999880 magnetization augmentation part 60.6220900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 2.6338 1.6609 1.6609 1.0798 1.0798 0.7481 0.7481 0.5338 0.5338 0.3520 0.3520 0.3041 0.2707 0.2503 0.2238 0.2238 free energy = -0.300447958274E+04 energy without entropy= -0.300435662918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 18) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) :-0.1243494E-03 (-0.6707162E-05) number of electron 1495.9999880 magnetization augmentation part 60.6226851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.6548 1.8859 1.7692 1.1099 1.1099 0.7675 0.7675 0.7569 0.5473 0.4881 0.3511 0.3511 0.2950 0.2708 0.2490 0.2237 0.2237 free energy = -0.300447970709E+04 energy without entropy= -0.300435671153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 19) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) :-0.1220312E-03 (-0.3630323E-05) number of electron 1495.9999880 magnetization augmentation part 60.6225775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8277 2.6746 2.2528 1.7381 1.2510 0.9775 0.9775 0.7371 0.7371 0.6194 0.5360 0.4315 0.3514 0.3514 0.2983 0.2684 0.2493 0.2237 0.2237 free energy = -0.300447982913E+04 energy without entropy= -0.300435720782E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 20) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.7554182E-04 (-0.1657953E-05) number of electron 1495.9999880 magnetization augmentation part 60.6224539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 2.8219 2.4422 1.5377 1.5377 1.0349 1.0349 0.9343 0.7238 0.7238 0.5252 0.5252 0.3867 0.3525 0.3525 0.2991 0.2679 0.2493 0.2237 0.2237 free energy = -0.300447990467E+04 energy without entropy= -0.300435707083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 21) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.5727221E-04 (-0.1269096E-05) number of electron 1495.9999880 magnetization augmentation part 60.6225490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 3.0256 2.5191 1.6895 1.6895 1.0783 1.0783 0.8414 0.8414 0.7061 0.7061 0.5115 0.5115 0.3542 0.3542 0.3701 0.2996 0.2237 0.2237 0.2677 0.2494 free energy = -0.300447996194E+04 energy without entropy= -0.300435710594E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 22) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.3858801E-04 (-0.8673194E-06) number of electron 1495.9999880 magnetization augmentation part 60.6225357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 3.4962 2.5423 1.8568 1.8568 1.0764 1.0764 0.9817 0.9817 0.6965 0.6965 0.6161 0.5015 0.5015 0.3545 0.3545 0.3653 0.2996 0.2237 0.2237 0.2677 0.2494 free energy = -0.300448000053E+04 energy without entropy= -0.300435718269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 23) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.2209704E-04 (-0.5272412E-06) number of electron 1495.9999880 magnetization augmentation part 60.6225518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 4.1625 2.6094 2.0919 1.7015 1.1870 1.1870 1.0716 1.0716 0.7376 0.7376 0.6517 0.6517 0.4843 0.4843 0.3546 0.3546 0.3637 0.2996 0.2237 0.2237 0.2677 0.2494 free energy = -0.300448002262E+04 energy without entropy= -0.300435713033E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 24) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.9543102E-05 (-0.2166299E-06) number of electron 1495.9999880 magnetization augmentation part 60.6225518 magnetization free energy = -0.300448003217E+04 energy without entropy= -0.300435719547E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -55.2680 2 -54.8333 3 -55.5058 4 -55.0883 5 -54.8403 6 -56.0751 7 -55.9502 8 -57.2244 9 -57.5612 10 -55.7901 11 -54.8062 12 -54.0709 13 -54.3761 14 -54.2138 15 -54.3114 16 -55.1206 17 -54.9256 18 -55.5298 19 -55.1392 20 -54.3435 21 -54.5940 22 -53.7355 23 -55.4967 24 -55.1314 25 -53.4724 26 -53.3569 27 -53.7668 28 -54.1668 29 -54.4638 30 -54.8280 31 -55.7074 32 -53.9915 33 -55.7677 34 -54.9229 35 -55.6053 36 -55.3094 37 -54.1581 38 -53.7014 39 -54.6763 40 -53.8040 41 -53.2671 42 -53.1970 43 -53.9183 44 -54.4342 45 -54.4753 46 -54.4682 47 -54.2775 48 -54.2528 49 -54.5916 50 -56.2878 51 -56.1171 52 -57.6775 53 -54.2369 54 -53.9385 55 -54.2178 56 -53.8389 57 -54.0235 58 -54.1325 59 -54.8153 60 -54.6924 61 -55.4105 62 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142 -55.6957 143 -54.3776 144 -54.3090 145 -54.4374 146 -54.3605 147 -55.1335 148 -53.9917 149 -55.1769 150 -53.9579 151 -54.2692 152 -54.8251 153 -55.8708 154 -54.6211 155 -54.1862 156 -54.2648 157 -53.8734 158 -54.3118 159 -53.8179 160 -53.4389 161 -53.0521 162 -53.1165 163 -52.9274 164 -55.0763 165 -55.9071 166 -54.0008 167 -54.0616 168 -54.3010 169 -54.2545 170 -52.6987 171 -52.9746 172 -55.3783 173 -54.3301 174 -54.3927 175 -54.1812 176 -54.2303 177 -54.2805 178 -54.6645 179 -56.2622 180 -56.1007 181 -57.5302 182 -53.7429 183 -53.6157 184 -53.5688 185 -53.3346 186 -53.4224 187 -53.5222 188 -54.0813 189 -54.0709 190 -54.7817 191 -53.9448 192 -53.7358 193 -53.8140 194 -53.5072 195 -55.2146 196 -55.5995 197 -54.0093 198 -54.0387 199 -53.9243 200 -54.8661 201 -55.1530 202 -55.3152 203 -53.6626 204 -54.8282 205 -55.1357 206 -55.1958 207 -55.2232 208 -56.4107 209 -54.8965 210 -54.7700 211 -54.7948 212 -54.3501 213 -53.8439 214 -55.1637 215 -55.6117 216 -54.6987 217 -55.3180 218 -55.1743 219 -54.6320 220 -55.1636 221 -55.2448 222 -56.6536 223 -56.4735 224 -58.6850 225 -55.1710 226 -54.9804 227 -54.7762 228 -55.6204 229 -55.4472 230 -54.2794 231 -55.2054 232 -55.1222 233 -55.5251 234 -54.3954 235 -54.0284 236 -54.4383 237 -54.3602 238 -55.4682 239 -55.5867 240 -54.1157 241 -54.1966 242 -54.9272 243 -55.7537 244 -56.6979 245 -55.0230 246 -55.6740 247 -55.5529 248 -54.2067 249 -54.0323 250 -55.3947 251 -55.4064 252 -54.0199 253 -53.8843 254 -54.0685 255 -53.9317 256 -54.9585 257 -53.3875 258 -55.2765 259 -38.4461 260 -38.3925 261 -37.8572 262 -37.4042 263 -37.5808 264 -37.6080 265 -38.8201 266 -38.2963 267 -37.6043 268 -38.1046 269 -37.9272 270 -37.2600 271 -37.8439 272 -37.1705 273 -37.3910 274 -37.7356 275 -37.9863 276 -39.0783 277 -38.6522 278 -36.9860 279 -37.8308 280 -37.3564 281 -37.0418 282 -38.4107 283 -38.0261 284 -37.2616 285 -37.2629 286 -37.7564 287 -37.3266 288 -37.2666 289 -37.0890 290 -37.3511 291 -37.0609 292 -37.1494 293 -37.6315 294 -38.3881 295 -38.8408 296 -37.5408 297 -37.4999 298 -37.6899 299 -37.6047 300 -37.8118 301 -37.9534 302 -37.8802 303 -37.4818 304 -37.2380 305 -37.0235 306 -37.1577 307 -36.4900 308 -36.5520 309 -37.0241 310 -36.4561 311 -37.2804 312 -37.1990 313 -37.2039 314 -37.0630 315 -37.0877 316 -36.9233 317 -37.8951 318 -38.1865 319 -38.6084 320 -38.3726 321 -36.6107 322 -37.2603 323 -37.7003 324 -39.3895 325 -37.2728 326 -37.3663 327 -37.5975 328 -37.6555 329 -37.8052 330 -37.5040 331 -37.4102 332 -37.0749 333 -37.8221 334 -38.4068 335 -38.1759 336 -37.3904 337 -37.2116 338 -37.3539 339 -37.0489 340 -36.9671 341 -37.4805 342 -36.8463 343 -37.5330 344 -37.3207 345 -37.3861 346 -37.8550 347 -36.8974 348 -36.8482 349 -37.5351 350 -40.7499 351 -37.7250 352 -38.2494 353 -38.6269 354 -38.2370 355 -37.8942 356 -37.7138 357 -37.9117 358 -38.4120 359 -38.3183 360 -37.7354 361 -37.5868 362 -37.3331 363 -37.3154 364 -38.0032 365 -37.0381 366 -37.3732 367 -37.8229 368 -37.4657 369 -36.7540 370 -36.4049 371 -36.5232 372 -36.6528 373 -36.3775 374 -36.9664 375 -38.0592 376 -36.9640 377 -37.6204 378 -36.7343 379 -37.1575 380 -36.6556 381 -37.8388 382 -37.7752 383 -37.4653 384 -37.5396 385 -37.0545 386 -37.1761 387 -37.6497 388 -38.0940 389 -37.8366 390 -37.7053 391 -37.4697 392 -37.3524 393 -38.2711 394 -38.5974 395 -40.4007 396 -39.6332 397 -38.9471 398 -37.3695 399 -37.3769 400 -37.8121 401 -38.5205 402 -37.9429 403 -40.3910 404 -38.5011 405 -39.7130 406 -39.1491 407 -38.5662 408 -39.0212 409 -38.6754 410 -38.7190 411 -38.4309 412 -37.7427 413 -37.6624 414 -37.5795 415 -37.7039 416 -38.6643 417 -38.3983 418 -38.3294 419 -39.2686 420 -38.1784 421 -38.4406 422 -38.2477 423 -36.6727 424 -37.4053 425 -36.9244 426 -36.9296 427 -38.2111 428 -37.1253 429 -39.1538 430 -38.9245 431 -38.0595 432 -38.1299 433 -37.4308 434 -38.9982 435 -73.8909 436 -74.7182 437 -76.6148 438 -77.1910 439 -74.5698 440 -74.2028 441 -77.2303 442 -77.5114 443 -73.8645 444 -76.3153 445 -76.9611 446 -75.2487 447 -75.2047 448 -74.4257 449 -76.4295 450 -77.4705 451 -74.2847 452 -74.5783 453 -76.9842 454 -76.2567 455 -75.0161 456 -75.5626 457 -76.7236 458 -78.2529 459 -78.3310 460 -79.5829 461 -80.8096 462 -80.8474 463 -80.1626 464 -76.5186 465 -76.5679 466 -80.8240 467 -81.0686 468 -80.4471 469 -82.1785 470 -81.3546 471 -71.0897 472 -70.4875 473 -70.8905 474 -70.4384 475 -70.9497 476 -70.4882 477 -70.9939 478 -70.5242 479 -70.3635 480 -70.6071 481 -71.0171 482 -69.3101 E-fermi : 1.3090 XC(G=0): -7.4411 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5479 2.00000 2 -26.4941 2.00000 3 -26.3591 2.00000 4 -25.8724 2.00000 5 -25.5442 2.00000 6 -24.7425 2.00000 7 -24.7180 2.00000 8 -24.2602 2.00000 9 -24.1016 2.00000 10 -23.8903 2.00000 11 -23.2670 2.00000 12 -23.2067 2.00000 13 -23.1529 2.00000 14 -23.0118 2.00000 15 -22.8234 2.00000 16 -22.6535 2.00000 17 -22.6076 2.00000 18 -22.5042 2.00000 19 -22.4462 2.00000 20 -22.4235 2.00000 21 -22.3724 2.00000 22 -22.0657 2.00000 23 -21.8510 2.00000 24 -21.7920 2.00000 25 -21.4868 2.00000 26 -21.4456 2.00000 27 -21.3142 2.00000 28 -20.8804 2.00000 29 -20.6356 2.00000 30 -20.6190 2.00000 31 -20.5877 2.00000 32 -20.5323 2.00000 33 -20.5102 2.00000 34 -20.3841 2.00000 35 -20.3095 2.00000 36 -20.2517 2.00000 37 -20.2472 2.00000 38 -19.9477 2.00000 39 -19.9252 2.00000 40 -19.8756 2.00000 41 -19.8283 2.00000 42 -19.6442 2.00000 43 -19.5052 2.00000 44 -19.2324 2.00000 45 -19.1697 2.00000 46 -19.1581 2.00000 47 -19.1378 2.00000 48 -18.9815 2.00000 49 -18.9202 2.00000 50 -18.8479 2.00000 51 -18.6231 2.00000 52 -18.5395 2.00000 53 -18.2297 2.00000 54 -18.1879 2.00000 55 -18.1145 2.00000 56 -18.0654 2.00000 57 -17.8175 2.00000 58 -17.7885 2.00000 59 -17.7743 2.00000 60 -17.7493 2.00000 61 -17.7050 2.00000 62 -17.6488 2.00000 63 -17.5055 2.00000 64 -17.3892 2.00000 65 -17.3478 2.00000 66 -17.3122 2.00000 67 -17.2721 2.00000 68 -17.1573 2.00000 69 -17.0999 2.00000 70 -17.0575 2.00000 71 -16.9858 2.00000 72 -16.9544 2.00000 73 -16.8907 2.00000 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2.00000 123 -14.4214 2.00000 124 -14.3737 2.00000 125 -14.3166 2.00000 126 -14.2883 2.00000 127 -14.2729 2.00000 128 -14.2577 2.00000 129 -14.2147 2.00000 130 -14.1461 2.00000 131 -14.1132 2.00000 132 -14.1010 2.00000 133 -14.0697 2.00000 134 -14.0469 2.00000 135 -14.0157 2.00000 136 -13.9900 2.00000 137 -13.9564 2.00000 138 -13.9470 2.00000 139 -13.8717 2.00000 140 -13.8605 2.00000 141 -13.8419 2.00000 142 -13.8116 2.00000 143 -13.7739 2.00000 144 -13.7622 2.00000 145 -13.7286 2.00000 146 -13.7078 2.00000 147 -13.6745 2.00000 148 -13.6395 2.00000 149 -13.5610 2.00000 150 -13.5464 2.00000 151 -13.5327 2.00000 152 -13.4991 2.00000 153 -13.4817 2.00000 154 -13.4330 2.00000 155 -13.4105 2.00000 156 -13.3816 2.00000 157 -13.3302 2.00000 158 -13.2676 2.00000 159 -13.2555 2.00000 160 -13.1757 2.00000 161 -13.1521 2.00000 162 -13.1271 2.00000 163 -13.0573 2.00000 164 -13.0084 2.00000 165 -12.9666 2.00000 166 -12.8407 2.00000 167 -12.7914 2.00000 168 -12.7574 2.00000 169 -12.7326 2.00000 170 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5723.57572 -6732.23022 2236.02480 E(xc) -5905.29994 -5895.02272 -5909.15014 -1.83212 -4.83465 1.60514 Local -46056.89654-31800.70818-90154.53598-11454.20775 14780.80159 -4828.09421 n-local -2575.09826 -2594.04799 -2589.08811 -14.09553 10.88186 -0.25133 augment 300.77548 310.22632 315.28755 3.75123 0.73105 -1.48462 Kinetic 24413.08171 24307.81165 24789.68599 156.90716 43.23120 -121.07071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 280.8588095 254.9337908 357.1631349 101.9814142 -71.1886595 -46.4024796 in kB 88.8531159 80.6514195 112.9929215 32.2630664 -22.5214022 -14.6799914 external PRESSURE = 94.1658189 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 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1.166587 14.44959 16.74914 14.13449 0.661833 -1.865960 1.792826 17.00086 5.64167 1.30105 -0.222043 1.100220 0.902866 13.74064 16.99643 6.11635 -0.185733 1.514062 0.528370 15.04247 9.00495 12.36101 0.246085 -0.009387 -3.058862 13.39302 11.04458 16.31404 -0.303704 1.561062 -0.140960 9.66898 1.78960 0.28970 0.427515 0.330839 -0.244746 12.17352 15.66172 12.33280 1.303324 -1.148320 -1.010128 4.19883 14.74796 1.54483 2.275778 2.471437 -7.196364 10.09767 5.29297 10.48570 0.157410 -0.052088 -0.002729 2.13790 10.83759 16.86976 0.928072 -1.683831 -1.783148 7.92582 13.03930 1.26885 0.690268 -0.863129 0.807163 5.44393 0.83784 10.38041 0.319121 0.122068 0.989031 ----------------------------------------------------------------------------------- total drift: 0.004503 0.021152 0.023259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3004.4800321672 eV energy without entropy= -3004.3571954683 energy(sigma->0) = -3004.43908660 d Force = 0.3187574E+02[-0.694E+00, 0.644E+02] d Energy = 0.3200507E+02-0.129E+00 d Force =-0.2421461E+04[-0.267E+04,-0.218E+04] d Ewald =-0.2414867E+04-0.659E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.1836422E+02 (-0.1201312E+04) number of electron 1496.0000122 magnetization augmentation part 61.2544720 magnetization free energy = -0.298611579917E+04 energy without entropy= -0.298615091061E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.5081690E+02 (-0.6080641E+02) number of electron 1496.0000129 magnetization augmentation part 62.0015015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 0.7417 free energy = -0.303693269843E+04 energy without entropy= -0.303693928342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.3088790E+01 (-0.3987946E+01) number of electron 1496.0000114 magnetization augmentation part 61.6464726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7525 0.7525 0.7525 free energy = -0.303384390847E+04 energy without entropy= -0.303391613391E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1619939E+01 (-0.9432277E+00) number of electron 1496.0000118 magnetization augmentation part 61.3808759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 1.1152 1.1152 0.4375 free energy = -0.303222396963E+04 energy without entropy= -0.303223417938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) :-0.1108731E+01 (-0.1495784E+01) number of electron 1496.0000126 magnetization augmentation part 61.3902601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 1.3437 1.3437 0.4162 0.3189 free energy = -0.303333270051E+04 energy without entropy= -0.303338935204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2461639E+01 (-0.9856189E+00) number of electron 1496.0000117 magnetization augmentation part 61.2497255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 1.6360 1.2695 0.4805 0.4805 0.2874 free energy = -0.303087106155E+04 energy without entropy= -0.303079974930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.9086498E-01 (-0.2961707E+00) number of electron 1496.0000116 magnetization augmentation part 61.1715710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8250 1.9067 1.1961 0.7801 0.3988 0.3988 0.2692 free energy = -0.303078019657E+04 energy without entropy= -0.303065085929E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.6151144E-01 (-0.8383788E-01) number of electron 1496.0000116 magnetization augmentation part 61.1502893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 2.0034 1.1946 0.8643 0.5471 0.3620 0.3620 0.2408 free energy = -0.303071868513E+04 energy without entropy= -0.303063044199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.2769225E-01 (-0.1382403E+00) number of electron 1496.0000115 magnetization augmentation part 61.1453008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 2.1003 1.3483 0.9699 0.7675 0.3888 0.3888 0.2780 0.1815 free energy = -0.303069099288E+04 energy without entropy= -0.303054923363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.5576072E-01 (-0.3294604E-01) number of electron 1496.0000116 magnetization augmentation part 61.1783221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 2.1714 1.4144 0.9608 0.9608 0.6201 0.3854 0.3854 0.2749 0.1815 free energy = -0.303063523216E+04 energy without entropy= -0.303049430716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.2808211E-02 (-0.5448695E-02) number of electron 1496.0000116 magnetization augmentation part 61.1771154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 2.2265 1.4271 1.0787 1.0787 0.6495 0.4429 0.3671 0.3671 0.2719 0.1816 free energy = -0.303063804038E+04 energy without entropy= -0.303046686207E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 12) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.4188226E-02 (-0.2767019E-02) number of electron 1496.0000116 magnetization augmentation part 61.1723831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 2.3796 1.4860 1.1909 1.1909 0.7828 0.6265 0.3821 0.3821 0.3266 0.2699 0.1815 free energy = -0.303063385215E+04 energy without entropy= -0.303047861241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.4875364E-03 (-0.9643765E-03) number of electron 1496.0000116 magnetization augmentation part 61.1696985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 2.4820 1.6291 1.1325 1.1325 0.7688 0.7688 0.5636 0.3786 0.3786 0.2686 0.3159 0.1815 free energy = -0.303063433969E+04 energy without entropy= -0.303047900824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 14) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2607125E-04 (-0.3416736E-03) number of electron 1496.0000116 magnetization augmentation part 61.1722876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 2.5381 1.7479 1.0806 1.0806 0.8282 0.8282 0.5963 0.1815 0.3900 0.3900 0.2670 0.3468 0.3151 free energy = -0.303063431361E+04 energy without entropy= -0.303047327968E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 15) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.7618117E-04 (-0.1103286E-03) number of electron 1496.0000116 magnetization augmentation part 61.1698193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 2.6133 1.8859 1.2500 1.0826 1.0826 0.9586 0.6708 0.5862 0.3810 0.3810 0.1815 0.3233 0.2654 0.2919 free energy = -0.303063423743E+04 energy without entropy= -0.303047625674E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 16) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) :-0.2469386E-03 (-0.4840626E-04) number of electron 1496.0000116 magnetization augmentation part 61.1717388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 2.6537 1.9024 1.5992 1.0531 1.0531 0.8674 0.8674 0.5996 0.5996 0.3808 0.3808 0.1815 0.3232 0.2658 0.2937 free energy = -0.303063448437E+04 energy without entropy= -0.303047650959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 17) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1741063E-03 (-0.1518169E-04) number of electron 1496.0000116 magnetization augmentation part 61.1719656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 2.6747 1.9161 1.9161 0.9866 0.9866 0.9964 0.9964 0.6197 0.6197 0.5550 0.3806 0.3806 0.1815 0.3234 0.2658 0.2935 free energy = -0.303063465848E+04 energy without entropy= -0.303047620147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 18) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) :-0.1072223E-03 (-0.6890508E-05) number of electron 1496.0000116 magnetization augmentation part 61.1714608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.7403 2.2128 1.7829 1.0566 1.0566 1.0621 1.0621 0.6973 0.6973 0.5537 0.1815 0.3802 0.3802 0.4269 0.2657 0.3228 0.2934 free energy = -0.303063476570E+04 energy without entropy= -0.303047654260E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 19) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) :-0.8847355E-04 (-0.4332970E-05) number of electron 1496.0000116 magnetization augmentation part 61.1711448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 2.8550 2.4046 1.5431 1.5431 1.0239 1.0239 1.0514 0.7514 0.7514 0.6461 0.5882 0.1815 0.3796 0.3796 0.3940 0.2657 0.3227 0.2935 free energy = -0.303063485417E+04 energy without entropy= -0.303047644144E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 20) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.6572047E-04 (-0.1928015E-05) number of electron 1496.0000116 magnetization augmentation part 61.1711732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 3.1934 2.4639 1.7305 1.7305 1.0160 1.0160 1.0079 0.8670 0.8670 0.6251 0.6251 0.5712 0.1815 0.3798 0.3798 0.2657 0.2935 0.3226 0.3764 free energy = -0.303063491989E+04 energy without entropy= -0.303047654136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 21) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.3862687E-04 (-0.1077962E-05) number of electron 1496.0000116 magnetization augmentation part 61.1712656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 3.5598 2.5181 1.7876 1.7876 1.0527 1.0527 1.0465 1.0465 0.7720 0.7720 0.6089 0.6089 0.5012 0.1815 0.3799 0.3799 0.2657 0.2935 0.3226 0.3735 free energy = -0.303063495852E+04 energy without entropy= -0.303047649164E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 22) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.1948857E-04 (-0.6692906E-06) number of electron 1496.0000116 magnetization augmentation part 61.1713619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 3.9261 2.5820 2.0360 1.4481 1.4481 1.1796 1.0070 1.0070 0.8389 0.8389 0.6411 0.6411 0.5670 0.1815 0.4666 0.3799 0.3799 0.2657 0.2935 0.3226 0.3723 free energy = -0.303063497801E+04 energy without entropy= -0.303047652283E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 23) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.9887153E-05 (-0.3020480E-06) number of electron 1496.0000116 magnetization augmentation part 61.1713619 magnetization free energy = -0.303063498790E+04 energy without entropy= -0.303047655479E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4875 2 -54.6308 3 -54.3799 4 -54.3121 5 -54.5690 6 -55.2181 7 -56.8903 8 -57.6506 9 -56.8779 10 -54.9520 11 -54.3826 12 -54.0100 13 -54.2051 14 -54.2268 15 -54.2541 16 -55.1242 17 -54.8770 18 -55.7191 19 -55.1275 20 -54.4951 21 -54.7382 22 -53.9023 23 -55.6173 24 -55.2232 25 -53.5900 26 -53.3705 27 -53.8400 28 -54.0946 29 -54.3818 30 -54.5089 31 -55.2783 32 -54.1472 33 -55.4508 34 -55.1459 35 -55.7548 36 -55.5058 37 -54.3311 38 -54.0282 39 -54.4230 40 -54.0412 41 -53.2373 42 -52.9656 43 -54.0432 44 -54.7001 45 -54.6842 46 -54.5746 47 -54.3863 48 -54.4428 49 -54.7807 50 -56.9208 51 -56.7756 52 -57.7087 53 -54.2241 54 -53.9580 55 -54.1366 56 -53.8409 57 -53.7624 58 -54.0093 59 -54.6701 60 -54.5117 61 -55.3971 62 -54.0978 63 -54.1851 64 -54.3682 65 -54.3643 66 -55.5900 67 -55.3088 68 -53.7798 69 -53.9568 70 -53.9141 71 -53.9790 72 -54.1450 73 -54.2938 74 -53.6888 75 -53.9119 76 -53.4179 77 -53.4098 78 -55.5439 79 -55.0394 80 -53.5180 81 -53.6148 82 -53.6691 83 -53.4527 84 -53.7053 85 -53.4190 86 -54.9518 87 -54.4025 88 -53.6547 89 -54.0437 90 -54.3946 91 -54.0783 92 -55.4501 93 -56.5086 94 -56.6161 95 -56.1747 96 -54.5830 97 -54.0815 98 -54.1620 99 -53.7995 100 -53.8710 101 -54.2947 102 -55.1134 103 -55.6257 104 -55.3867 105 -54.2991 106 -53.9687 107 -54.2455 108 -53.9914 109 -55.5225 110 -54.7358 111 -53.4979 112 -53.5888 113 -53.0957 114 -52.9053 115 -54.5094 116 -54.3164 117 -54.3084 118 -54.6455 119 -54.3190 120 -55.2454 121 -54.8893 122 -55.3500 123 -54.3905 124 -53.5111 125 -53.7111 126 -53.9199 127 -52.9318 128 -52.9249 129 -55.4107 130 -53.8905 131 -53.8560 132 -53.8808 133 -53.5503 134 -53.7974 135 -54.3021 136 -56.0264 137 -56.6930 138 -55.7939 139 -55.7150 140 -54.6665 141 -54.3747 142 -55.8061 143 -54.4487 144 -54.2948 145 -54.7097 146 -54.5648 147 -55.3476 148 -54.0297 149 -54.7150 150 -53.9782 151 -54.0999 152 -54.3832 153 -55.7332 154 -54.3365 155 -53.9994 156 -54.0734 157 -53.7663 158 -54.1126 159 -53.6081 160 -53.0941 161 -52.8376 162 -52.7262 163 -52.5451 164 -54.5761 165 -55.3528 166 -53.7562 167 -53.8959 168 -53.9632 169 -53.8979 170 -52.5644 171 -52.8220 172 -55.1346 173 -54.5675 174 -54.6272 175 -54.2958 176 -54.3390 177 -54.4144 178 -54.8636 179 -56.9188 180 -56.7138 181 -57.6080 182 -53.8218 183 -53.7020 184 -53.5754 185 -53.4384 186 -53.4960 187 -53.5469 188 -54.0294 189 -54.0203 190 -54.7210 191 -53.8148 192 -53.5938 193 -53.6866 194 -53.4177 195 -54.9537 196 -55.2852 197 -54.0406 198 -54.0702 199 -53.8724 200 -54.4646 201 -54.9842 202 -55.1742 203 -54.1547 204 -54.8135 205 -55.4534 206 -54.7024 207 -55.0727 208 -55.7144 209 -54.4018 210 -54.3401 211 -54.4431 212 -54.0413 213 -53.7621 214 -54.9696 215 -55.2492 216 -54.5114 217 -55.1732 218 -55.1249 219 -54.4310 220 -55.1015 221 -55.2001 222 -56.9967 223 -56.2575 224 -58.7794 225 -55.2203 226 -55.0137 227 -54.5593 228 -55.8127 229 -55.2818 230 -54.1761 231 -55.0002 232 -54.8315 233 -55.3936 234 -54.2522 235 -53.9443 236 -54.2488 237 -54.1972 238 -55.2787 239 -55.6267 240 -54.3777 241 -54.1440 242 -55.0511 243 -55.3307 244 -56.3523 245 -54.4426 246 -55.2753 247 -55.3173 248 -54.4549 249 -54.2013 250 -55.3235 251 -55.5944 252 -54.2739 253 -54.2585 254 -54.4014 255 -54.4151 256 -54.5115 257 -53.6874 258 -55.6193 259 -39.5155 260 -37.7885 261 -36.7403 262 -37.0997 263 -36.7171 264 -37.2573 265 -37.9071 266 -38.2937 267 -37.6334 268 -38.1977 269 -37.9273 270 -37.2254 271 -37.1006 272 -36.8487 273 -37.4073 274 -37.5047 275 -37.4807 276 -38.6033 277 -38.2477 278 -37.4719 279 -38.2390 280 -37.4018 281 -37.1128 282 -38.5170 283 -37.9256 284 -37.6812 285 -36.9462 286 -37.3954 287 -36.9385 288 -37.5631 289 -37.4161 290 -37.2634 291 -37.0236 292 -37.1513 293 -37.3658 294 -38.0096 295 -37.7655 296 -37.4293 297 -37.5458 298 -37.5399 299 -37.5833 300 -37.8197 301 -37.7260 302 -37.7714 303 -37.4661 304 -37.0713 305 -37.1984 306 -37.1591 307 -36.8938 308 -36.5359 309 -37.2644 310 -37.1861 311 -37.2390 312 -37.2050 313 -37.1107 314 -37.0470 315 -37.1883 316 -36.9789 317 -38.0257 318 -37.5359 319 -37.0385 320 -37.6266 321 -37.5409 322 -36.7132 323 -37.5101 324 -38.7136 325 -37.2974 326 -37.1986 327 -37.7438 328 -37.5242 329 -37.5683 330 -36.8512 331 -37.2574 332 -36.6348 333 -38.1893 334 -37.9257 335 -37.4999 336 -37.5630 337 -37.0976 338 -37.4096 339 -37.1658 340 -36.8740 341 -37.3900 342 -36.8655 343 -38.4491 344 -37.0921 345 -36.8970 346 -39.1135 347 -37.8467 348 -36.2378 349 -37.4687 350 -40.6815 351 -37.4558 352 -38.1636 353 -38.1561 354 -38.8590 355 -37.4146 356 -37.0771 357 -36.8597 358 -37.9554 359 -37.5751 360 -37.5644 361 -37.3725 362 -36.8140 363 -37.0270 364 -37.3587 365 -37.7760 366 -37.3716 367 -37.6640 368 -37.5604 369 -36.6311 370 -36.3595 371 -36.4577 372 -36.5944 373 -36.3019 374 -36.8571 375 -38.1763 376 -37.3132 377 -37.5567 378 -36.7601 379 -37.3688 380 -36.8239 381 -37.3336 382 -37.3494 383 -37.3113 384 -37.5561 385 -37.3074 386 -37.1345 387 -37.1768 388 -38.2983 389 -37.0209 390 -38.6174 391 -37.1175 392 -37.4297 393 -37.8726 394 -38.0981 395 -38.1120 396 -38.2871 397 -37.6426 398 -36.9754 399 -37.4154 400 -37.7573 401 -37.7968 402 -38.1725 403 -39.2633 404 -38.9833 405 -39.0353 406 -38.3139 407 -37.8478 408 -39.0882 409 -38.9614 410 -38.1775 411 -37.5283 412 -37.5347 413 -37.7695 414 -37.4328 415 -37.6287 416 -38.6152 417 -37.5317 418 -38.5790 419 -39.0392 420 -37.9377 421 -37.5611 422 -37.8478 423 -37.6420 424 -38.0622 425 -37.5432 426 -37.5886 427 -37.5454 428 -37.6697 429 -38.0771 430 -38.7318 431 -37.4180 432 -37.7129 433 -37.4379 434 -41.1963 435 -75.2980 436 -77.2025 437 -76.7058 438 -76.7950 439 -75.3849 440 -74.9876 441 -76.9795 442 -76.9862 443 -75.4879 444 -75.8815 445 -76.9137 446 -74.5406 447 -74.6319 448 -75.9179 449 -77.0373 450 -76.5643 451 -75.0685 452 -75.3298 453 -76.5475 454 -77.8805 455 -76.4651 456 -74.8024 457 -76.4498 458 -77.7676 459 -76.6600 460 -79.9772 461 -80.7132 462 -80.7251 463 -79.8847 464 -75.6719 465 -76.4781 466 -79.9596 467 -80.7810 468 -80.1096 469 -81.8844 470 -81.9446 471 -71.1340 472 -70.2531 473 -70.8735 474 -71.0380 475 -71.1074 476 -70.6316 477 -71.0667 478 -70.2157 479 -70.3303 480 -71.2500 481 -70.7737 482 -69.0890 E-fermi : 1.2595 XC(G=0): -7.4603 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9388 2.00000 2 -26.4032 2.00000 3 -26.1963 2.00000 4 -25.7159 2.00000 5 -25.5090 2.00000 6 -25.1795 2.00000 7 -24.8054 2.00000 8 -24.5205 2.00000 9 -24.1368 2.00000 10 -24.1277 2.00000 11 -24.0287 2.00000 12 -23.8517 2.00000 13 -23.6880 2.00000 14 -23.0989 2.00000 15 -23.0026 2.00000 16 -22.5066 2.00000 17 -22.4630 2.00000 18 -22.3428 2.00000 19 -22.1960 2.00000 20 -22.1265 2.00000 21 -22.0905 2.00000 22 -21.9940 2.00000 23 -21.9023 2.00000 24 -21.8877 2.00000 25 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124 -14.2911 2.00000 125 -14.2364 2.00000 126 -14.2047 2.00000 127 -14.1734 2.00000 128 -14.1583 2.00000 129 -14.1566 2.00000 130 -14.1437 2.00000 131 -14.1113 2.00000 132 -14.0852 2.00000 133 -14.0753 2.00000 134 -14.0424 2.00000 135 -14.0133 2.00000 136 -13.9598 2.00000 137 -13.9538 2.00000 138 -13.9300 2.00000 139 -13.9255 2.00000 140 -13.8751 2.00000 141 -13.8599 2.00000 142 -13.7679 2.00000 143 -13.7468 2.00000 144 -13.7037 2.00000 145 -13.6845 2.00000 146 -13.6289 2.00000 147 -13.5939 2.00000 148 -13.5603 2.00000 149 -13.5458 2.00000 150 -13.4882 2.00000 151 -13.4502 2.00000 152 -13.4319 2.00000 153 -13.4153 2.00000 154 -13.3871 2.00000 155 -13.3547 2.00000 156 -13.3033 2.00000 157 -13.2371 2.00000 158 -13.1549 2.00000 159 -13.0936 2.00000 160 -13.0565 2.00000 161 -12.9327 2.00000 162 -12.8886 2.00000 163 -12.8527 2.00000 164 -12.7752 2.00000 165 -12.6426 2.00000 166 -12.6211 2.00000 167 -12.5932 2.00000 168 -12.5543 2.00000 169 -12.5123 2.00000 170 -12.4783 2.00000 171 -12.4524 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E(xc) -5909.71358 -5899.65618 -5914.43539 -2.06516 -4.53439 1.60546 Local -45101.25775-30265.12619-86631.48280-11487.89095 14248.65947 -4438.05014 n-local -2595.50727 -2609.83152 -2608.75392 -15.35018 1.30954 -7.09222 augment 301.97955 307.55083 313.11784 2.06494 0.36184 -2.90795 Kinetic 24470.42276 24289.11430 24802.57717 145.47734 68.48157 -101.87989 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 344.7270549 271.0624510 357.6598674 116.7842619 -41.4476494 -42.9970800 in kB 109.0586156 85.7539182 113.1500689 36.9461281 -13.1124703 -13.6026516 external PRESSURE = 102.6542009 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 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3.157904 -1.192507 14.51968 2.93523 8.07618 -0.945669 -0.127910 0.738139 3.59561 13.26532 6.50950 -1.489808 1.214222 -9.206871 7.02591 0.85671 11.82082 15.709939 13.014739 18.122306 4.16270 0.55003 8.68846 1.296479 -1.608699 3.335551 8.94086 13.07942 6.86550 -0.388853 0.683824 -0.500100 16.86098 13.14590 4.24768 0.206384 -0.279624 -0.610839 10.86137 6.11440 14.10240 -0.690934 0.142113 1.283642 12.03688 5.60030 12.47321 1.439186 0.449804 -1.143429 12.76749 10.38163 5.71084 0.623642 -0.239483 -0.127850 11.32250 11.14574 7.11005 -0.474129 -0.004822 0.638057 15.79695 5.06002 13.52145 -1.677213 1.158672 -0.605948 14.14352 3.87059 11.84996 0.043143 -0.676052 -0.486219 4.65058 14.67324 12.78886 -0.340901 -1.494544 -0.771173 5.71418 17.13658 13.01513 0.454498 -1.331263 1.441256 4.64117 8.84264 10.95287 -0.062426 -1.061481 0.708120 6.55361 9.85902 11.75625 -1.117189 -2.492023 0.653037 5.50075 11.47223 12.30635 -0.672652 0.756226 -1.134751 7.70403 11.72335 12.16823 2.134516 -0.895205 0.301908 14.46392 16.72833 14.25622 0.161448 -0.595271 1.074122 17.02345 5.66484 1.36413 0.550871 -1.511510 -1.274130 13.71917 17.03047 6.09300 -0.504796 -0.962955 1.225707 15.10548 9.01940 12.27674 1.482633 0.437439 0.797061 13.34984 11.08844 16.32261 0.532615 0.366886 0.980252 9.67947 1.72448 0.26864 -4.394256 0.784412 -2.230324 12.14674 15.62274 12.21646 1.394002 -1.195482 -0.363580 4.33546 14.72554 1.42910 -14.029189 -5.237338 8.221689 10.11910 5.28638 10.48317 -1.643829 1.025599 0.695725 2.15001 10.80022 16.85270 -0.549294 1.190199 1.115491 7.97107 13.01463 1.31964 -0.287112 -1.022682 -2.047660 5.44520 0.93717 10.48605 -3.096832 -7.530538 2.207494 ----------------------------------------------------------------------------------- total drift: -0.002546 -0.021351 -0.030373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3030.6349878965 eV energy without entropy= -3030.4765547894 energy(sigma->0) = -3030.58217686 d Force = 0.1676421E+02[-0.608E+02, 0.943E+02] d Energy = 0.2615496E+02-0.939E+01 d Force = 0.2975294E+04[ 0.258E+04, 0.337E+04] d Ewald = 0.2982520E+04-0.723E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -26.154956 1 .order -16.764207 -94.343671 60.815257 (g-gl).g = 0.149E+03 g.g = 0.159E+03 gl.gl = 0.258E+03 g(Force) = 0.159E+03 g(Stress)= 0.000E+00 ortho = 0.205E+01 gamma = 0.57733 trial = 0.59057 opt step = 0.40527 (harmonic = 0.35909) maximal distance =0.23276470 next E = -3039.885747 (d E = -35.40571) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.6466989E+01 (-0.1258668E+03) number of electron 1496.0000060 magnetization augmentation part 60.9982192 magnetization free energy = -0.303710196675E+04 energy without entropy= -0.303685683454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.3960268E+01 (-0.4745266E+01) number of electron 1496.0000056 magnetization augmentation part 60.9984130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6114 0.6114 free energy = -0.304106223437E+04 energy without entropy= -0.304105449736E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1013385E+01 (-0.7253436E+00) number of electron 1496.0000061 magnetization augmentation part 60.9413593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5455 0.5455 0.5455 free energy = -0.304004884980E+04 energy without entropy= -0.304001032467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3916595E+00 (-0.3368093E+00) number of electron 1496.0000057 magnetization augmentation part 60.9604335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6042 0.7672 0.7672 0.2780 free energy = -0.303965719035E+04 energy without entropy= -0.303952497647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.7482317E-01 (-0.1890273E+00) number of electron 1496.0000062 magnetization augmentation part 60.9465341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 1.1541 1.1541 0.4680 0.2279 free energy = -0.303958236718E+04 energy without entropy= -0.303945402300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1258092E+00 (-0.1082231E+00) number of electron 1496.0000056 magnetization augmentation part 60.9367380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 1.8679 1.0911 0.5306 0.5306 0.2169 free energy = -0.303945655794E+04 energy without entropy= -0.303930668850E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.2730024E-01 (-0.9843346E-01) number of electron 1496.0000063 magnetization augmentation part 60.9458013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8039 2.1355 0.9052 0.8226 0.4525 0.2166 0.2911 free energy = -0.303948385817E+04 energy without entropy= -0.303926842593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.5706705E-01 (-0.4533524E-01) number of electron 1496.0000060 magnetization augmentation part 60.9329837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 2.2313 0.9194 0.9194 0.4518 0.4518 0.2211 0.2402 free energy = -0.303942679112E+04 energy without entropy= -0.303924084984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 9) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.4185693E-02 (-0.1418558E-01) number of electron 1496.0000060 magnetization augmentation part 60.9473311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 2.2339 0.9634 0.9634 0.7113 0.4505 0.3206 0.2209 0.2110 free energy = -0.303942260542E+04 energy without entropy= -0.303924285896E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4590111E-02 (-0.3645076E-02) number of electron 1496.0000060 magnetization augmentation part 60.9397139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 2.2210 0.9706 0.9706 0.9461 0.4486 0.4486 0.2784 0.2215 0.2027 free energy = -0.303941801531E+04 energy without entropy= -0.303922811653E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 11) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.9935854E-03 (-0.1130108E-02) number of electron 1496.0000059 magnetization augmentation part 60.9447283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7676 2.2405 1.4114 1.0823 0.7354 0.7354 0.4322 0.3661 0.2543 0.2204 0.1982 free energy = -0.303941702173E+04 energy without entropy= -0.303922205511E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 12) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3091626E-03 (-0.3990797E-03) number of electron 1496.0000060 magnetization augmentation part 60.9419699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 2.3600 1.6104 1.1712 0.8264 0.8264 0.5535 0.4421 0.3480 0.2487 0.2204 0.1983 free energy = -0.303941671257E+04 energy without entropy= -0.303922394862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 13) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.5998168E-04 (-0.1263093E-03) number of electron 1496.0000060 magnetization augmentation part 60.9427470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8069 2.4538 1.6088 1.2634 0.8989 0.7679 0.7679 0.4614 0.4458 0.3454 0.2504 0.2205 0.1983 free energy = -0.303941677255E+04 energy without entropy= -0.303922469570E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 14) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.2546527E-05 (-0.6840201E-04) number of electron 1496.0000060 magnetization augmentation part 60.9434668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 2.5191 1.5172 1.5172 0.9246 0.9246 0.6463 0.6463 0.4148 0.4148 0.3370 0.2502 0.2206 0.1982 free energy = -0.303941677509E+04 energy without entropy= -0.303922310100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 15) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.1674832E-04 (-0.1265531E-04) number of electron 1496.0000060 magnetization augmentation part 60.9430546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8344 2.5307 1.6168 1.6168 0.9811 0.9811 0.8061 0.7388 0.5892 0.4076 0.4076 0.3363 0.2503 0.2206 0.1982 free energy = -0.303941679184E+04 energy without entropy= -0.303922408128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 16) --------------------------------------- eigenvalue-minimisations : 1692 total energy-change (2. order) :-0.2905547E-04 (-0.3216877E-05) number of electron 1496.0000060 magnetization augmentation part 60.9429987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 2.5632 1.7271 1.7271 1.0807 1.0807 0.7742 0.7742 0.5956 0.5956 0.4077 0.3992 0.3366 0.2503 0.2206 0.1982 free energy = -0.303941682090E+04 energy without entropy= -0.303922376433E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 17) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1793202E-04 (-0.1341290E-05) number of electron 1496.0000060 magnetization augmentation part 60.9431812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 2.6233 1.9143 1.7377 1.1693 1.1693 0.8478 0.8478 0.6198 0.6198 0.1982 0.2206 0.2503 0.4276 0.4276 0.3363 0.3799 free energy = -0.303941683883E+04 energy without entropy= -0.303922377152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 18) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1406866E-04 (-0.9104899E-06) number of electron 1496.0000060 magnetization augmentation part 60.9430610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 2.6557 2.2494 1.5463 1.3199 1.0958 1.0958 0.7836 0.7836 0.5834 0.5834 0.1982 0.2206 0.2503 0.4093 0.4093 0.3365 0.3656 free energy = -0.303941685290E+04 energy without entropy= -0.303922405481E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 19) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.8945848E-05 (-0.5939870E-06) number of electron 1496.0000060 magnetization augmentation part 60.9430610 magnetization free energy = -0.303941686184E+04 energy without entropy= -0.303922382634E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5718 2 -54.7569 3 -54.6745 4 -54.4012 5 -54.5576 6 -55.4302 7 -56.8003 8 -57.1564 9 -57.0427 10 -55.2064 11 -54.5456 12 -54.0342 13 -54.2500 14 -54.2238 15 -54.2784 16 -55.1395 17 -54.8919 18 -55.6632 19 -55.1289 20 -54.4332 21 -54.6934 22 -53.8339 23 -55.5726 24 -55.1821 25 -53.5360 26 -53.3502 27 -53.8015 28 -54.0982 29 -54.3956 30 -54.6090 31 -55.3944 32 -54.1026 33 -55.5438 34 -55.1058 35 -55.7241 36 -55.4900 37 -54.3239 38 -53.9810 39 -54.5105 40 -54.0002 41 -53.2352 42 -53.0337 43 -54.0412 44 -54.6333 45 -54.6327 46 -54.5478 47 -54.3572 48 -54.3922 49 -54.7268 50 -56.7239 51 -56.5594 52 -57.6972 53 -54.2210 54 -53.9411 55 -54.1449 56 -53.8335 57 -53.8269 58 -54.0302 59 -54.6997 60 -54.5481 61 -55.3951 62 -54.1167 63 -54.2005 64 -54.3762 65 -54.4091 66 -55.6375 67 -55.3434 68 -53.8071 69 -53.9915 70 -53.9289 71 -54.0100 72 -54.1744 73 -54.3274 74 -53.7533 75 -53.9556 76 -53.4924 77 -53.4657 78 -55.5981 79 -55.1132 80 -53.5750 81 -53.6605 82 -53.7019 83 -53.4467 84 -53.7372 85 -53.4720 86 -55.0015 87 -54.5767 88 -53.7584 89 -54.3132 90 -54.4531 91 -54.1863 92 -55.5981 93 -56.3802 94 -56.7217 95 -56.1737 96 -54.5855 97 -54.2219 98 -54.2376 99 -53.8050 100 -53.7990 101 -54.2944 102 -55.0830 103 -55.5792 104 -55.3895 105 -54.3070 106 -53.9915 107 -54.2511 108 -53.9863 109 -55.5374 110 -54.7966 111 -53.4508 112 -53.6551 113 -53.1225 114 -52.9466 115 -54.6517 116 -54.3251 117 -54.3127 118 -54.5462 119 -54.3432 120 -55.2748 121 -54.9574 122 -55.3506 123 -54.4061 124 -53.5296 125 -53.7289 126 -53.9172 127 -52.9686 128 -53.0062 129 -55.3358 130 -53.8647 131 -53.8336 132 -53.8937 133 -53.5919 134 -53.7903 135 -54.2955 136 -56.0691 137 -56.4923 138 -55.7480 139 -55.3326 140 -54.1190 141 -54.2154 142 -55.7667 143 -54.4010 144 -54.2531 145 -54.5950 146 -54.4777 147 -55.2449 148 -53.9930 149 -54.8211 150 -53.9502 151 -54.1155 152 -54.4767 153 -55.7477 154 -54.4095 155 -54.0662 156 -54.1185 157 -53.8048 158 -54.1725 159 -53.6857 160 -53.2249 161 -52.9555 162 -52.8743 163 -52.6676 164 -54.7302 165 -55.5329 166 -53.8470 167 -53.9697 168 -54.0868 169 -54.0318 170 -52.6137 171 -52.8827 172 -55.2309 173 -54.5044 174 -54.5662 175 -54.2645 176 -54.3101 177 -54.3783 178 -54.8029 179 -56.7146 180 -56.5155 181 -57.5825 182 -53.7973 183 -53.6773 184 -53.5748 185 -53.4096 186 -53.4769 187 -53.5430 188 -54.0461 189 -54.0372 190 -54.7350 191 -53.8507 192 -53.6314 193 -53.7212 194 -53.4338 195 -55.0215 196 -55.3461 197 -53.9968 198 -54.0326 199 -53.8592 200 -54.5414 201 -55.0032 202 -55.2078 203 -53.9961 204 -54.7651 205 -55.2644 206 -54.7466 207 -55.1590 208 -55.9469 209 -54.5231 210 -54.4529 211 -54.5605 212 -54.1257 213 -53.7616 214 -55.0055 215 -55.3338 216 -54.5842 217 -55.2791 218 -55.0970 219 -54.4851 220 -55.1094 221 -55.1877 222 -56.8255 223 -56.3360 224 -58.7405 225 -55.2100 226 -55.0059 227 -54.6164 228 -55.7331 229 -55.2880 230 -54.1938 231 -55.0511 232 -54.9011 233 -55.4369 234 -54.3011 235 -53.9750 236 -54.3117 237 -54.2520 238 -55.3416 239 -55.6312 240 -54.3307 241 -54.1896 242 -55.0522 243 -55.4658 244 -56.4160 245 -54.4984 246 -55.4892 247 -55.4173 248 -54.3917 249 -54.1462 250 -55.3362 251 -55.5246 252 -54.1828 253 -54.1266 254 -54.2793 255 -54.2504 256 -54.6215 257 -53.5015 258 -55.5041 259 -38.7760 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414 -37.4819 415 -37.6579 416 -38.5639 417 -37.7856 418 -38.5297 419 -39.1534 420 -38.0843 421 -37.8179 422 -37.9498 423 -37.2987 424 -37.8367 425 -37.3346 426 -37.3723 427 -37.7389 428 -37.5214 429 -38.3883 430 -38.7436 431 -37.5656 432 -37.7628 433 -37.4702 434 -40.3753 435 -75.0172 436 -75.7872 437 -76.6647 438 -76.9245 439 -75.1208 440 -74.7245 441 -77.0509 442 -77.1474 443 -75.0748 444 -75.9895 445 -76.9180 446 -74.6626 447 -74.8304 448 -75.3829 449 -76.7956 450 -76.8359 451 -74.8137 452 -75.0828 453 -76.6588 454 -77.2015 455 -75.8547 456 -75.0370 457 -76.5395 458 -77.9314 459 -77.1055 460 -79.8364 461 -80.7398 462 -80.7646 463 -79.9771 464 -75.9036 465 -76.4533 466 -80.1686 467 -80.8724 468 -80.2174 469 -81.9563 470 -81.7413 471 -71.1266 472 -70.4349 473 -70.8651 474 -70.8296 475 -71.0520 476 -70.6402 477 -71.0030 478 -70.2633 479 -70.3421 480 -71.0445 481 -70.8455 482 -69.1893 E-fermi : 1.2756 XC(G=0): -7.4540 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7197 2.00000 2 -26.2712 2.00000 3 -26.2470 2.00000 4 -25.9566 2.00000 5 -24.8046 2.00000 6 -24.6125 2.00000 7 -24.5889 2.00000 8 -24.3196 2.00000 9 -23.8261 2.00000 10 -23.4450 2.00000 11 -23.4160 2.00000 12 -23.3702 2.00000 13 -23.2907 2.00000 14 -23.1033 2.00000 15 -22.8503 2.00000 16 -22.6115 2.00000 17 -22.4645 2.00000 18 -22.4151 2.00000 19 -22.4083 2.00000 20 -22.2600 2.00000 21 -22.2581 2.00000 22 -22.2461 2.00000 23 -22.1758 2.00000 24 -21.8717 2.00000 25 -21.6091 2.00000 26 -21.2502 2.00000 27 -21.2272 2.00000 28 -21.1361 2.00000 29 -21.0319 2.00000 30 -20.8633 2.00000 31 -20.8028 2.00000 32 -20.7516 2.00000 33 -20.6066 2.00000 34 -20.5945 2.00000 35 -20.3697 2.00000 36 -20.2718 2.00000 37 -20.2566 2.00000 38 -20.0468 2.00000 39 -20.0002 2.00000 40 -19.8842 2.00000 41 -19.7729 2.00000 42 -19.6513 2.00000 43 -19.5226 2.00000 44 -19.5158 2.00000 45 -19.4319 2.00000 46 -19.3941 2.00000 47 -19.3227 2.00000 48 -19.1475 2.00000 49 -18.9328 2.00000 50 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0.027 -0.044 -0.001 0.135 -0.006 -0.001 0.014 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald 3455.07812 -3017.96434 24623.34648 5717.16718 -7949.72571 2497.03564 Hartree 23959.00434 15847.53123 44810.40156 5741.44733 -6580.70267 2118.41707 E(xc) -5906.63298 -5896.59193 -5911.14611 -2.01716 -4.59496 1.59725 Local -45383.96032-30696.93810-87702.51769-11490.73006 14415.66171 -4549.66748 n-local -2589.65207 -2604.06134 -2603.21308 -14.89454 4.42948 -5.34791 augment 302.53630 309.02418 314.38181 3.10706 1.09991 -2.03518 Kinetic 24435.91196 24276.87109 24784.37949 151.84971 59.86977 -106.02366 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 293.6019647 239.1873890 336.9490756 105.9295247 -53.9624747 -46.0242702 in kB 92.8845687 75.6698529 106.5979568 33.5120994 -17.0716882 -14.5603402 external PRESSURE = 91.7174595 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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11.34491 12.19660 0.454329 -3.738269 -1.253124 15.20137 6.63957 11.52324 -1.117220 6.092880 -0.914455 13.64517 5.65812 5.62161 -0.079589 -0.433989 -0.044026 4.25464 4.88605 4.88200 1.334905 0.977365 -0.633396 8.74033 3.14986 15.56562 1.432742 -1.842969 2.571143 11.05662 1.34043 1.99919 -0.538425 -2.605657 2.053136 14.80369 15.48871 2.55301 -0.044319 -0.464429 0.530656 15.50689 8.76622 0.78622 3.442538 -1.292783 -1.081796 6.48589 15.13501 1.52771 -1.916646 -0.626217 -1.228862 1.90299 15.46320 0.84190 3.003961 -0.059730 0.859849 1.20209 16.47120 10.21694 -0.848822 4.188832 -0.080277 5.14161 16.99238 2.67924 -1.544774 -0.406535 1.012604 3.80721 12.49634 16.09395 -3.044826 -5.423110 0.261991 1.00224 8.66183 16.96448 3.776040 3.501943 -1.580312 14.51652 2.90139 8.07208 -0.811179 0.666936 0.054652 3.56722 13.28649 6.54915 1.598925 1.706074 -7.782550 7.07704 0.87234 11.83488 7.867066 6.092235 9.196647 4.14346 0.50322 8.67292 1.043165 -0.680139 2.334863 8.89103 13.07138 6.87318 0.719323 0.729918 -0.401018 16.87716 13.15252 4.26451 -0.195504 -0.042119 -0.784251 10.87552 6.10174 14.09998 -0.741460 0.015591 1.308470 12.09412 5.67467 12.49142 1.275621 -0.321139 -0.784356 12.76868 10.37905 5.70550 0.503978 -0.242427 -0.212701 11.32153 11.15223 7.10982 -0.595996 -0.049812 0.545297 15.78755 5.04711 13.56782 -1.526326 1.054045 -0.706112 14.11057 3.90476 11.91408 0.059956 -0.678177 -0.675812 4.71409 14.68997 12.79142 -0.552649 -1.583854 -0.891726 5.73424 17.10368 13.01099 0.605759 -0.949623 0.868303 4.66008 8.87318 10.93623 -0.434737 -1.130002 0.478088 6.55534 9.83538 11.75507 -1.425667 -0.933013 0.835780 5.44030 11.49464 12.34526 0.354801 -0.279424 -1.653650 7.69750 11.72384 12.14435 1.337174 -0.878536 0.600207 14.45942 16.73486 14.21802 0.259503 -0.977639 1.278345 17.01636 5.65757 1.34434 0.301566 -0.519554 -0.508803 13.72590 17.01978 6.10033 -0.422804 -0.121702 1.039483 15.08571 9.01487 12.30318 1.044026 0.262575 -0.505203 13.36339 11.07468 16.31992 0.260862 0.779879 0.574834 9.67618 1.74491 0.27525 -2.770730 0.768129 -1.572342 12.15514 15.63497 12.25296 1.525587 -1.211986 -0.479837 4.29259 14.73258 1.46541 -6.550900 -1.932004 2.696007 10.11238 5.28845 10.48396 -1.060199 0.675604 0.476192 2.14621 10.81195 16.85805 -0.062445 0.226189 0.157260 7.95687 13.02237 1.30370 0.023556 -0.992492 -1.089060 5.44480 0.90601 10.45290 -1.680187 -4.590560 1.376778 ----------------------------------------------------------------------------------- total drift: -0.020825 -0.020994 0.018959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3039.4168618442 eV energy without entropy= -3039.2238263450 energy(sigma->0) = -3039.35251668 d Force = 0.9307378E+01[-0.467E+00, 0.191E+02] d Energy = 0.8781874E+01 0.526E+00 d Force =-0.8503289E+03[-0.891E+03,-0.810E+03] d Ewald =-0.8506970E+03 0.368E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.2489992E+02 (-0.9863302E+03) number of electron 1495.9999905 magnetization augmentation part 61.5445518 magnetization free energy = -0.301451693419E+04 energy without entropy= -0.301450805792E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.4147179E+02 (-0.4853344E+02) number of electron 1495.9999911 magnetization augmentation part 62.2089854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7415 0.7415 free energy = -0.305598872532E+04 energy without entropy= -0.305602608430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3862398E+01 (-0.2064888E+01) number of electron 1495.9999903 magnetization augmentation part 61.8364855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 0.8497 0.8497 free energy = -0.305212632763E+04 energy without entropy= -0.305213289230E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1798612E-01 (-0.1051230E+01) number of electron 1495.9999912 magnetization augmentation part 61.6036545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 1.2403 1.2403 0.4155 free energy = -0.305210834151E+04 energy without entropy= -0.305216715459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1479510E+01 (-0.4523895E+00) number of electron 1495.9999914 magnetization augmentation part 61.5842155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 1.4161 1.4161 0.5038 0.5038 free energy = -0.305062883138E+04 energy without entropy= -0.305061658174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) :-0.1444718E+00 (-0.6163711E+00) number of electron 1495.9999902 magnetization augmentation part 61.4660541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 1.9228 1.1798 0.7539 0.3937 0.2960 free energy = -0.305077330314E+04 energy without entropy= -0.305079421103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 7) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4405692E+00 (-0.2574437E+00) number of electron 1495.9999906 magnetization augmentation part 61.4548065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 2.0754 1.1503 0.8407 0.4571 0.4571 0.2860 free energy = -0.305033273392E+04 energy without entropy= -0.305027989549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3468802E-02 (-0.5167449E-01) number of electron 1495.9999907 magnetization augmentation part 61.4490368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 2.1226 1.2441 0.9470 0.7008 0.4317 0.3469 0.2419 free energy = -0.305032926512E+04 energy without entropy= -0.305025235048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 9) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) : 0.2759225E-01 (-0.2293906E-01) number of electron 1495.9999908 magnetization augmentation part 61.4577583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 2.1531 1.3344 0.9556 0.9556 0.4736 0.4736 0.3083 0.2217 free energy = -0.305030167286E+04 energy without entropy= -0.305022120685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1733182E-01 (-0.2871220E-01) number of electron 1495.9999908 magnetization augmentation part 61.4636219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 2.1433 1.5129 1.0144 1.0144 0.5800 0.4157 0.4157 0.2986 0.2126 free energy = -0.305028434104E+04 energy without entropy= -0.305019425556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.4599704E-02 (-0.3724029E-02) number of electron 1495.9999907 magnetization augmentation part 61.4568367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 2.2855 1.7229 1.0514 1.0514 0.8531 0.4410 0.4410 0.3763 0.2952 0.2141 free energy = -0.305027974134E+04 energy without entropy= -0.305019300390E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 12) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.3487026E-03 (-0.1069676E-02) number of electron 1495.9999907 magnetization augmentation part 61.4577437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.4286 1.7969 1.0814 1.0814 0.9324 0.4768 0.4768 0.4084 0.3218 0.2962 0.2139 free energy = -0.305028009004E+04 energy without entropy= -0.305018196112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.8981826E-03 (-0.1387447E-02) number of electron 1495.9999907 magnetization augmentation part 61.4601609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 2.5164 1.8071 1.0789 1.0789 0.8550 0.8550 0.4543 0.4543 0.3847 0.2136 0.2970 0.2832 free energy = -0.305027919186E+04 energy without entropy= -0.305018690103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 14) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.5946029E-04 (-0.2050231E-03) number of electron 1495.9999907 magnetization augmentation part 61.4589876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 2.5546 1.7141 1.2236 1.0110 1.0110 1.0343 0.5009 0.4602 0.4602 0.3702 0.2136 0.2936 0.2786 free energy = -0.305027913240E+04 energy without entropy= -0.305018656352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 15) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.1411025E-03 (-0.6418622E-04) number of electron 1495.9999907 magnetization augmentation part 61.4588249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 2.5875 1.6615 1.6615 1.1038 1.1038 0.9369 0.7313 0.4634 0.4634 0.4175 0.3616 0.2136 0.2906 0.2836 free energy = -0.305027927350E+04 energy without entropy= -0.305018604180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 16) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.2501954E-03 (-0.2240243E-04) number of electron 1495.9999907 magnetization augmentation part 61.4587041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8956 2.6408 1.8726 1.8726 1.0870 1.0870 0.8991 0.8991 0.6061 0.4629 0.4629 0.4001 0.3569 0.2136 0.2922 0.2809 free energy = -0.305027952370E+04 energy without entropy= -0.305018623993E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 17) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.2016462E-03 (-0.1182097E-04) number of electron 1495.9999907 magnetization augmentation part 61.4589238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 2.7103 2.2339 1.5875 1.1346 1.1346 0.9944 0.9944 0.7004 0.5073 0.4627 0.4627 0.2136 0.3854 0.3543 0.2923 0.2812 free energy = -0.305027972534E+04 energy without entropy= -0.305018645582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 18) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.1342886E-03 (-0.7264413E-05) number of electron 1495.9999907 magnetization augmentation part 61.4587253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 2.7902 2.4135 1.3960 1.3960 1.0740 1.0740 1.0200 0.9432 0.6922 0.4591 0.4591 0.4655 0.2136 0.3846 0.3528 0.2924 0.2812 free energy = -0.305027985963E+04 energy without entropy= -0.305018672244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1202830E-03 (-0.9044030E-05) number of electron 1495.9999907 magnetization augmentation part 61.4585470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 3.1617 2.4730 1.6714 1.6714 1.0579 0.9765 0.9765 0.8770 0.8770 0.5450 0.4594 0.4594 0.4669 0.2136 0.3792 0.3529 0.2924 0.2813 free energy = -0.305027997992E+04 energy without entropy= -0.305018657474E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 20) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) :-0.6681017E-04 (-0.2560111E-05) number of electron 1495.9999907 magnetization augmentation part 61.4584877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 3.4979 2.4913 1.7421 1.7421 1.0867 1.0867 1.1072 0.8979 0.8979 0.7720 0.4607 0.4607 0.5104 0.2136 0.4534 0.2813 0.2924 0.3528 0.3775 free energy = -0.305028004673E+04 energy without entropy= -0.305018678252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 21) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.3198466E-04 (-0.1136974E-05) number of electron 1495.9999907 magnetization augmentation part 61.4585825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 3.9328 2.5563 2.0229 1.3474 1.3474 1.1453 1.0713 1.0713 0.8134 0.8134 0.6849 0.4606 0.4606 0.5045 0.2136 0.4460 0.2813 0.2924 0.3525 0.3783 free energy = -0.305028007871E+04 energy without entropy= -0.305018677576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 22) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.1582387E-04 (-0.5244020E-06) number of electron 1495.9999907 magnetization augmentation part 61.4586776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 4.4576 2.6209 2.2140 1.5443 1.5443 1.0385 1.0385 1.1572 0.8612 0.8612 0.8508 0.6073 0.4603 0.4603 0.5047 0.2136 0.4442 0.2813 0.2924 0.3526 0.3779 free energy = -0.305028009453E+04 energy without entropy= -0.305018679380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 23) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.6769449E-05 (-0.2845292E-06) number of electron 1495.9999907 magnetization augmentation part 61.4586776 magnetization free energy = -0.305028010130E+04 energy without entropy= -0.305018682335E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.6022 2 -54.4705 3 -54.0357 4 -54.4026 5 -54.5650 6 -54.9701 7 -57.4592 8 -56.8425 9 -56.6980 10 -54.8565 11 -54.3986 12 -54.0367 13 -54.1682 14 -54.1546 15 -54.1765 16 -55.0435 17 -54.8449 18 -55.7952 19 -55.0054 20 -54.5782 21 -54.7309 22 -54.0707 23 -55.6854 24 -55.3396 25 -53.8458 26 -53.4958 27 -53.9885 28 -54.1728 29 -54.3577 30 -54.2050 31 -55.1747 32 -54.1991 33 -55.4946 34 -55.2494 35 -56.1612 36 -55.4506 37 -54.3196 38 -54.0166 39 -54.1616 40 -53.9610 41 -53.3609 42 -52.9573 43 -54.0746 44 -54.4539 45 -54.4854 46 -54.5013 47 -54.2927 48 -54.3762 49 -54.7394 50 -57.3525 51 -57.5296 52 -57.6633 53 -54.2352 54 -53.9678 55 -54.0865 56 -53.7846 57 -53.6827 58 -53.9540 59 -54.7217 60 -54.4769 61 -55.3932 62 -54.0753 63 -54.1319 64 -54.3067 65 -54.3035 66 -55.5508 67 -55.2900 68 -53.7990 69 -53.9608 70 -53.9118 71 -53.9782 72 -54.1423 73 -54.2952 74 -53.6008 75 -53.8133 76 -53.2903 77 -53.2644 78 -55.5264 79 -54.8756 80 -53.4247 81 -53.6122 82 -53.4857 83 -53.0341 84 -53.7163 85 -53.4333 86 -54.7642 87 -54.3154 88 -53.6056 89 -54.0479 90 -54.6855 91 -54.0922 92 -55.1436 93 -56.6372 94 -56.0839 95 -56.2938 96 -54.5405 97 -54.0657 98 -54.2167 99 -53.9096 100 -54.0024 101 -54.4514 102 -55.3436 103 -55.9215 104 -55.4614 105 -54.2962 106 -53.9508 107 -54.3069 108 -54.0683 109 -55.5517 110 -54.9672 111 -53.7336 112 -53.9585 113 -53.3422 114 -53.1410 115 -54.4604 116 -54.3343 117 -54.3356 118 -54.6580 119 -54.4730 120 -55.3452 121 -55.1350 122 -55.2002 123 -54.3492 124 -53.4610 125 -53.6275 126 -53.9600 127 -52.9431 128 -52.8034 129 -55.1840 130 -53.8145 131 -53.7054 132 -53.7416 133 -53.6603 134 -53.7759 135 -54.2150 136 -56.4948 137 -56.8526 138 -55.6092 139 -55.1992 140 -53.8905 141 -54.1695 142 -55.9724 143 -54.4290 144 -54.3862 145 -54.3734 146 -54.4912 147 -55.3139 148 -54.0865 149 -54.8718 150 -54.0899 151 -54.1186 152 -54.4870 153 -55.6111 154 -54.2703 155 -53.9679 156 -53.9927 157 -53.8291 158 -54.0739 159 -53.5889 160 -53.2771 161 -52.7146 162 -52.5034 163 -52.5720 164 -54.4726 165 -54.9716 166 -53.5972 167 -53.6914 168 -53.7783 169 -53.5880 170 -52.5753 171 -52.8058 172 -54.8279 173 -54.1665 174 -54.2213 175 -54.0640 176 -54.1270 177 -54.2099 178 -54.6631 179 -57.3192 180 -57.2177 181 -57.4975 182 -53.7055 183 -53.5980 184 -53.3726 185 -53.3398 186 -53.3880 187 -53.3089 188 -53.9371 189 -53.8616 190 -54.6705 191 -53.7470 192 -53.5385 193 -53.6229 194 -53.3806 195 -54.9201 196 -55.2942 197 -54.1281 198 -54.0333 199 -53.9407 200 -54.3565 201 -54.9767 202 -55.0785 203 -54.3927 204 -54.7834 205 -55.5615 206 -55.1213 207 -54.9666 208 -55.1738 209 -53.9584 210 -53.7923 211 -53.7976 212 -53.3338 213 -53.8329 214 -55.0149 215 -54.9326 216 -54.5270 217 -55.2635 218 -55.3326 219 -54.5075 220 -55.1667 221 -55.4211 222 -56.6715 223 -56.7129 224 -58.7867 225 -55.4618 226 -55.1334 227 -54.5667 228 -55.9380 229 -55.0890 230 -54.1856 231 -55.0852 232 -54.8534 233 -55.4470 234 -54.2903 235 -54.0101 236 -54.2782 237 -54.2215 238 -55.3261 239 -55.6983 240 -54.4697 241 -54.2598 242 -55.1768 243 -55.1598 244 -56.0407 245 -54.7000 246 -54.8281 247 -55.0273 248 -54.3633 249 -54.0678 250 -55.2889 251 -55.2412 252 -53.9507 253 -53.8375 254 -54.0854 255 -54.0306 256 -54.4476 257 -54.2816 258 -54.9958 259 -38.5599 260 -38.3105 261 -36.6085 262 -37.4357 263 -36.6087 264 -37.1771 265 -37.5659 266 -37.6354 267 -37.7137 268 -38.2148 269 -38.2315 270 -37.5692 271 -37.0020 272 -37.2912 273 -37.6389 274 -37.5565 275 -37.3471 276 -38.5874 277 -38.0297 278 -37.3210 279 -38.1261 280 -36.9781 281 -36.7376 282 -38.6503 283 -38.3316 284 -37.7126 285 -36.8868 286 -37.0900 287 -36.6885 288 -37.8569 289 -37.6739 290 -37.1189 291 -37.0511 292 -37.0904 293 -37.3360 294 -37.5287 295 -37.5210 296 -37.4828 297 -37.6409 298 -37.6799 299 -37.5706 300 -37.8057 301 -37.7698 302 -37.7001 303 -37.4186 304 -36.8186 305 -37.2097 306 -36.9508 307 -36.9188 308 -36.5486 309 -37.1155 310 -36.6613 311 -37.2360 312 -37.1285 313 -37.0986 314 -37.0374 315 -37.1069 316 -36.9217 317 -37.6055 318 -37.9902 319 -37.0660 320 -37.3930 321 -37.6411 322 -37.2441 323 -37.9970 324 -38.3915 325 -37.3131 326 -37.3757 327 -37.8490 328 -37.6463 329 -38.1393 330 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-37.9035 408 -38.7769 409 -39.0469 410 -37.9025 411 -37.7393 412 -37.6523 413 -37.9359 414 -37.6779 415 -37.6628 416 -38.0183 417 -37.6536 418 -38.5734 419 -38.5663 420 -37.2434 421 -37.5373 422 -37.6918 423 -36.8988 424 -37.5349 425 -37.4537 426 -37.5286 427 -37.4417 428 -38.6451 429 -37.9941 430 -38.4203 431 -37.6012 432 -37.8899 433 -36.9826 434 -39.5487 435 -76.9360 436 -74.9253 437 -76.6702 438 -76.7946 439 -77.0696 440 -77.3661 441 -76.8664 442 -76.8287 443 -76.2964 444 -74.9955 445 -76.8281 446 -74.3084 447 -76.4441 448 -76.6932 449 -76.6441 450 -76.1155 451 -77.1357 452 -77.2448 453 -76.7004 454 -78.9952 455 -73.9338 456 -75.3282 457 -76.4611 458 -77.5601 459 -76.0342 460 -80.2057 461 -80.5445 462 -80.6224 463 -80.0426 464 -75.8214 465 -76.7277 466 -80.2344 467 -80.4235 468 -80.5006 469 -81.6033 470 -81.7198 471 -70.9078 472 -70.2023 473 -70.7499 474 -69.7590 475 -71.3320 476 -69.8647 477 -70.7706 478 -69.2169 479 -70.0934 480 -69.3427 481 -70.8482 482 -70.5844 E-fermi : 1.1998 XC(G=0): -7.4705 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5751 2.00000 2 -25.9740 2.00000 3 -25.8952 2.00000 4 -25.4715 2.00000 5 -25.2879 2.00000 6 -25.2859 2.00000 7 -25.2143 2.00000 8 -24.9955 2.00000 9 -24.8526 2.00000 10 -24.7354 2.00000 11 -24.5970 2.00000 12 -24.5597 2.00000 13 -24.3852 2.00000 14 -24.3063 2.00000 15 -24.1720 2.00000 16 -23.8408 2.00000 17 -23.7070 2.00000 18 -23.5851 2.00000 19 -23.1700 2.00000 20 -23.1121 2.00000 21 -22.7413 2.00000 22 -22.4173 2.00000 23 -22.2443 2.00000 24 -21.9663 2.00000 25 -21.9436 2.00000 26 -21.8845 2.00000 27 -21.7780 2.00000 28 -21.6885 2.00000 29 -21.6025 2.00000 30 -21.3129 2.00000 31 -21.0878 2.00000 32 -21.0733 2.00000 33 -20.8519 2.00000 34 -20.6048 2.00000 35 -20.5843 2.00000 36 -20.5629 2.00000 37 -20.4771 2.00000 38 -20.4231 2.00000 39 -20.3653 2.00000 40 -20.2245 2.00000 41 -19.9378 2.00000 42 -19.6024 2.00000 43 -19.5134 2.00000 44 -19.4921 2.00000 45 -19.4837 2.00000 46 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13.67272 5.34490 7.61032 0.052094 0.028602 0.743944 11.87525 6.39564 8.80911 -0.323272 0.849231 0.428915 11.17230 2.78205 10.95783 -1.197985 -0.432087 1.046265 13.05109 1.76799 9.78669 -0.668292 0.036462 0.696230 13.87087 15.46736 8.62068 -0.291702 1.430409 0.571570 13.00428 0.48489 7.93161 0.320167 0.378324 1.159230 16.54343 2.59196 9.35680 -0.315614 -0.745569 -0.362934 -0.31800 0.56590 10.47264 0.612520 0.253025 2.881101 -0.06755 12.76122 7.75869 -0.527333 0.556378 -0.057050 1.66371 14.77331 10.95594 -0.898743 0.011031 0.108941 2.98491 15.48093 9.70532 0.205810 1.265975 -0.239267 6.17751 15.42935 3.60118 -0.055275 -0.987890 -1.468127 5.58697 15.19885 5.64801 -1.361064 -0.632433 -2.700370 1.78564 13.19943 4.76899 1.762434 1.097690 -1.742659 2.33957 13.57044 2.35355 1.475046 -0.501723 -0.445486 15.57680 12.86980 10.02787 -0.871398 0.300902 -1.534595 14.60964 13.57896 8.53117 -1.077592 -1.417053 -1.037611 14.20538 13.90303 10.25207 0.165405 0.253675 -1.248535 0.79272 15.90633 12.00894 -0.296538 -0.550207 1.025042 0.37315 13.96013 11.87135 0.365707 -0.000388 -0.134769 16.38529 15.19849 12.73292 1.434128 -0.528597 -1.074371 7.89447 14.87005 11.91343 1.176018 1.043722 0.292316 3.99314 14.39172 9.46284 -1.019451 -0.305240 0.112475 4.73863 12.56048 10.82900 0.069547 0.960270 0.466800 6.38665 10.69986 15.20788 0.476699 0.795450 0.587928 6.69530 14.22395 13.16797 -1.062370 1.017123 1.042625 7.81165 15.55102 15.29788 -0.261275 1.536403 1.294371 7.08986 11.02952 0.86945 0.340936 0.445301 0.327796 8.53339 15.08725 0.73064 0.082279 -0.942629 0.309330 8.10691 11.17849 5.51299 -0.423281 0.001327 -0.041865 7.76052 10.95680 3.02870 -0.351180 -0.323286 -0.249655 9.18528 14.99893 2.77075 0.022029 0.447155 -0.690987 9.59708 15.00788 5.20392 0.132468 0.275707 -0.469639 5.04768 11.43333 7.58396 -0.234189 -1.118796 -0.268391 7.25852 11.02539 7.79654 0.043416 1.700964 -1.311148 7.52536 15.34283 6.65795 0.337901 0.650007 -0.776851 5.06028 15.55743 7.04886 0.275903 0.158684 0.063220 0.92364 14.76364 5.68836 -0.161002 -0.271923 2.048943 2.79285 11.28391 6.27566 -1.783165 0.061122 -1.022897 1.03892 10.37081 5.03916 -0.869577 -0.485374 -0.640225 0.64681 9.61773 1.70170 0.251502 -0.453705 -0.207172 16.81974 10.71137 3.62025 -0.126268 -0.563211 -0.216650 0.78436 14.49656 2.21929 -0.453107 0.340771 -0.318113 1.96045 13.40801 0.32160 -0.242387 0.186519 -0.636120 2.46642 16.88583 8.05952 1.621261 1.362230 -2.280120 3.62340 16.30830 6.54549 1.258638 1.111968 -2.833621 3.88469 15.98378 8.34403 -0.880613 1.312805 -1.752624 2.38938 12.29454 9.23863 -0.318010 0.163812 0.066883 1.26209 13.29888 9.75728 -0.246317 -0.294606 0.387960 2.97810 13.57529 10.49508 -0.976284 -0.572206 -0.237067 5.99692 3.98509 9.17623 0.630203 -1.027144 0.025618 5.57229 1.78514 10.04774 0.231517 0.148501 1.190902 0.02642 3.89544 16.85590 4.614234 -6.915027 -3.605220 16.61188 7.64003 2.86646 -4.269935 -3.189236 -3.850889 0.33142 11.90652 13.88813 -0.753048 0.518466 0.074693 8.65639 16.55627 9.57398 -1.621300 -0.844883 0.177714 14.38066 11.21630 12.14934 -2.299170 17.181961 8.191908 15.17968 6.82916 11.49772 6.913857 -28.535512 3.896675 13.64204 5.62977 5.60317 -0.555602 -0.549520 0.127215 4.28393 4.94784 4.80782 1.878121 1.303522 -0.654927 8.77650 3.09489 15.63842 -11.453777 5.135540 -9.442782 10.94328 1.27257 1.97417 0.489217 -1.101319 -0.305752 14.79495 15.42535 2.58741 -0.829439 0.245779 -0.229429 15.65616 8.76200 0.79918 2.643084 -0.937484 -3.314407 6.35149 15.06242 1.49987 23.257803 -1.014234 13.292773 2.01119 15.53066 0.87472 -17.996876 3.867996 5.930643 1.31785 16.51309 10.18477 -1.106514 2.155368 0.992681 5.10270 17.03431 2.73210 -1.573019 1.276218 0.460826 3.70781 12.33510 16.11155 10.573373 22.590707 1.514189 1.12861 8.76944 16.93530 -20.882674 -20.922346 15.616094 14.50442 2.98674 8.08181 -0.028096 -1.704781 1.435696 3.66272 13.28189 6.28827 -2.143430 0.344315 -5.781583 7.15202 0.97999 12.01712 -2.086960 -2.264517 -4.838587 4.20724 0.58446 8.75871 0.373827 -0.196843 1.820033 9.01067 13.10479 6.84807 -1.005396 0.593307 -0.808431 16.83918 13.13785 4.21167 0.391164 -0.404128 -0.076778 10.82921 6.12830 14.13505 -0.515372 0.283996 0.726576 12.00498 5.51339 12.43572 1.240692 1.098606 -0.865282 12.77780 10.37881 5.71165 0.549085 0.093398 0.390401 11.30984 11.13765 7.12282 0.155207 -0.045248 0.563122 15.77193 5.09804 13.45565 -1.542715 1.328088 -0.799121 14.18013 3.81848 11.76586 0.028432 -0.763017 -0.138827 4.56998 14.61896 12.76562 -0.156793 -1.305375 -0.578092 5.70665 17.14994 13.03952 0.514838 -0.866695 0.695665 4.61096 8.78402 10.98166 0.335261 -0.712998 0.720078 6.51901 9.86287 11.77672 -0.207677 -3.689256 0.263392 5.57353 11.44184 12.22675 -0.902322 3.460334 0.379813 7.74175 11.70264 12.20756 1.471113 0.028558 0.535392 14.47468 16.69888 14.32644 0.189501 2.480351 0.395259 17.03795 5.66068 1.37360 -0.387040 -0.282519 0.391792 13.70225 17.03909 6.10906 0.414828 -1.317697 0.656004 15.15061 9.03028 12.23686 2.133036 0.982343 2.998348 13.34135 11.12108 16.33870 0.494504 -1.133171 0.227544 9.61932 1.72029 0.22545 -1.521814 -0.088677 -0.202191 12.17281 15.58181 12.16640 -2.473961 1.767957 0.689171 4.23077 14.67363 1.45222 -0.764345 -0.118125 -1.152210 10.10193 5.29969 10.49326 0.043085 0.131765 -0.141571 2.15264 10.79289 16.85059 -1.153974 2.026148 2.439465 7.98680 12.98355 1.31166 0.403056 0.854467 -0.827873 5.40701 0.86501 10.55312 -2.500840 9.594377 -1.231975 ----------------------------------------------------------------------------------- total drift: -0.010400 0.089687 -0.008781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3050.2801013042 eV energy without entropy= -3050.1868233504 energy(sigma->0) = -3050.24900865 d Force = 0.3538023E+01[-0.684E+02, 0.755E+02] d Energy = 0.1086324E+02-0.733E+01 d Force = 0.2293319E+04[ 0.193E+04, 0.266E+04] d Ewald = 0.2305683E+04-0.124E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -10.863239 1 .order -3.538023 -75.488149 68.412103 (g-gl).g = 0.128E+03 g.g = 0.156E+03 gl.gl = 0.159E+03 g(Force) = 0.156E+03 g(Stress)= 0.000E+00 ortho = 0.252E+01 gamma = 0.80499 trial = 0.47632 opt step = 0.28484 (harmonic = 0.24987) maximal distance =0.14446080 next E = -3063.554748 (d E = -24.13789) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9122315E+01 (-0.1672681E+03) number of electron 1495.9999754 magnetization augmentation part 61.1868079 magnetization free energy = -0.305940240907E+04 energy without entropy= -0.305928295430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.4579613E+01 (-0.5938678E+01) number of electron 1495.9999755 magnetization augmentation part 61.2660453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 0.7097 free energy = -0.306398202211E+04 energy without entropy= -0.306404653119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.4238638E+00 (-0.3092146E+00) number of electron 1495.9999758 magnetization augmentation part 61.1479114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 0.8056 0.4835 free energy = -0.306355815832E+04 energy without entropy= -0.306353307341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.4907652E+00 (-0.3139673E+00) number of electron 1495.9999758 magnetization augmentation part 61.1703546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 1.2149 1.2149 0.2902 free energy = -0.306306739309E+04 energy without entropy= -0.306303215430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.6304685E-01 (-0.1842812E+00) number of electron 1495.9999755 magnetization augmentation part 61.1484607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 1.8133 1.1251 0.4382 0.2491 free energy = -0.306313043994E+04 energy without entropy= -0.306314575720E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 6) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1836296E+00 (-0.1095058E+00) number of electron 1495.9999757 magnetization augmentation part 61.1308646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 2.0116 1.0824 0.5236 0.2386 0.3052 free energy = -0.306294681029E+04 energy without entropy= -0.306284025906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.5404633E-01 (-0.4864936E-01) number of electron 1495.9999759 magnetization augmentation part 61.1422946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8370 2.2096 0.9673 0.9673 0.4000 0.2777 0.2002 free energy = -0.306289276396E+04 energy without entropy= -0.306280785668E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1813020E-01 (-0.1993264E-01) number of electron 1495.9999757 magnetization augmentation part 61.1441529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.2728 1.1011 1.1011 0.5626 0.3465 0.2753 0.1921 free energy = -0.306287463377E+04 energy without entropy= -0.306277274077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1148032E-02 (-0.4211763E-02) number of electron 1495.9999758 magnetization augmentation part 61.1428639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 2.2423 1.1703 1.1703 0.6967 0.3925 0.3001 0.2671 0.1928 free energy = -0.306287348573E+04 energy without entropy= -0.306277601597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3535121E-02 (-0.1967530E-02) number of electron 1495.9999758 magnetization augmentation part 61.1490516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 2.2249 1.4011 1.0394 0.7161 0.5923 0.3659 0.2779 0.1933 0.2412 free energy = -0.306286995061E+04 energy without entropy= -0.306276464399E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 11) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.5959301E-03 (-0.6486923E-03) number of electron 1495.9999758 magnetization augmentation part 61.1491732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8102 2.2963 1.5774 0.9589 0.9589 0.8494 0.4340 0.3294 0.2763 0.1935 0.2280 free energy = -0.306286935468E+04 energy without entropy= -0.306276916520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 12) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.1743206E-04 (-0.2693388E-03) number of electron 1495.9999758 magnetization augmentation part 61.1465709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 2.4573 1.6515 1.0536 0.9982 0.9982 0.5573 0.4175 0.3224 0.2755 0.1933 0.2271 free energy = -0.306286937211E+04 energy without entropy= -0.306276713393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 13) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1486359E-03 (-0.8207344E-04) number of electron 1495.9999758 magnetization augmentation part 61.1467790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8314 2.5260 1.7016 1.2202 0.9212 0.8528 0.8528 0.4829 0.4038 0.3202 0.2755 0.1933 0.2270 free energy = -0.306286952075E+04 energy without entropy= -0.306276636337E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.7742520E-04 (-0.3267679E-04) number of electron 1495.9999758 magnetization augmentation part 61.1471893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 2.5699 1.7884 1.3162 0.9659 0.9659 0.9450 0.5833 0.4306 0.3832 0.3188 0.2757 0.1933 0.2269 free energy = -0.306286959818E+04 energy without entropy= -0.306276739965E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 15) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.8355078E-04 (-0.8772002E-05) number of electron 1495.9999758 magnetization augmentation part 61.1471964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8687 2.6168 1.9727 1.2549 1.1190 1.1190 0.9316 0.7797 0.5580 0.4216 0.3737 0.3188 0.2757 0.1933 0.2270 free energy = -0.306286968173E+04 energy without entropy= -0.306276737397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 16) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.8558693E-04 (-0.5351046E-05) number of electron 1495.9999758 magnetization augmentation part 61.1473074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 2.6324 2.0976 1.3526 1.3526 0.8869 0.8869 0.9390 0.6768 0.5531 0.4209 0.3711 0.3189 0.2757 0.1933 0.2270 free energy = -0.306286976731E+04 energy without entropy= -0.306276721075E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 17) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.4131852E-04 (-0.1641440E-05) number of electron 1495.9999758 magnetization augmentation part 61.1473829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 2.6738 2.2654 1.4494 1.4494 1.0213 1.0213 0.8390 0.8390 0.5435 0.4920 0.1933 0.2270 0.2757 0.3188 0.4163 0.3724 free energy = -0.306286980863E+04 energy without entropy= -0.306276756254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 18) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.3342819E-04 (-0.1244402E-05) number of electron 1495.9999758 magnetization augmentation part 61.1473160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 2.8524 2.4481 1.5576 1.5576 1.0685 1.0685 0.9273 0.7518 0.7518 0.5485 0.1933 0.2270 0.2757 0.3188 0.4514 0.3711 0.4111 free energy = -0.306286984206E+04 energy without entropy= -0.306276740129E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 19) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2167033E-04 (-0.8782682E-06) number of electron 1495.9999758 magnetization augmentation part 61.1473117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 3.1820 2.5487 1.6782 1.6782 1.0107 1.0107 0.9978 0.9978 0.7294 0.7294 0.5464 0.1933 0.2270 0.2757 0.3188 0.4370 0.3713 0.4048 free energy = -0.306286986373E+04 energy without entropy= -0.306276748076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 20) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.8924806E-05 (-0.4026227E-06) number of electron 1495.9999758 magnetization augmentation part 61.1473117 magnetization free energy = -0.306286987265E+04 energy without entropy= -0.306276745813E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5677 2 -54.6245 3 -54.2382 4 -54.3704 5 -54.5333 6 -55.1290 7 -57.1823 8 -56.8607 9 -56.8036 10 -54.9741 11 -54.4660 12 -54.0263 13 -54.1747 14 -54.1615 15 -54.2041 16 -55.0789 17 -54.8526 18 -55.7437 19 -55.0529 20 -54.5117 21 -54.7179 22 -53.9784 23 -55.6500 24 -55.3032 25 -53.7450 26 -53.4550 27 -53.9451 28 -54.1661 29 -54.3849 30 -54.3629 31 -55.2264 32 -54.1513 33 -55.4877 34 -55.1857 35 -55.9981 36 -55.4290 37 -54.2883 38 -53.9576 39 -54.2610 40 -53.9343 41 -53.3078 42 -52.9874 43 -54.0219 44 -54.7248 45 -54.7221 46 -54.6499 47 -54.4563 48 -54.5149 49 -54.8679 50 -57.2060 51 -57.1475 52 -57.7377 53 -54.2474 54 -53.9684 55 -54.1100 56 -53.8164 57 -53.7396 58 -53.9810 59 -54.7071 60 -54.4966 61 -55.3809 62 -54.0753 63 -54.1413 64 -54.3204 65 -54.3316 66 -55.5730 67 -55.3102 68 -53.7990 69 -53.9693 70 -53.9217 71 -53.9927 72 -54.1522 73 -54.3007 74 -53.6502 75 -53.8754 76 -53.3690 77 -53.3369 78 -55.5475 79 -54.9462 80 -53.4514 81 -53.6031 82 -53.5478 83 -53.1696 84 -53.7187 85 -53.4441 86 -54.8402 87 -54.3600 88 -53.5798 89 -54.1139 90 -54.5678 91 -54.0672 92 -55.2877 93 -56.4377 94 -56.2630 95 -56.2338 96 -54.5351 97 -54.0793 98 -54.1656 99 -53.8775 100 -53.9256 101 -54.3757 102 -55.2321 103 -55.7994 104 -55.4208 105 -54.2909 106 -53.9577 107 -54.2744 108 -54.0185 109 -55.5293 110 -54.8373 111 -53.5745 112 -53.7769 113 -53.2055 114 -53.0011 115 -54.4667 116 -54.2864 117 -54.3081 118 -54.6090 119 -54.4012 120 -55.2746 121 -54.9779 122 -55.2480 123 -54.3571 124 -53.4819 125 -53.6591 126 -53.9585 127 -52.9205 128 -52.8056 129 -55.2835 130 -53.7803 131 -53.7124 132 -53.7491 133 -53.5980 134 -53.7554 135 -54.2060 136 -56.1288 137 -56.6055 138 -55.5967 139 -55.1771 140 -53.8684 141 -54.1465 142 -55.8605 143 -54.4023 144 -54.3079 145 -54.4220 146 -54.4680 147 -55.2617 148 -54.0307 149 -54.8396 150 -54.0193 151 -54.0939 152 -54.4719 153 -55.6598 154 -54.3155 155 -53.9868 156 -54.0334 157 -53.8003 158 -54.0932 159 -53.5439 160 -53.0374 161 -52.6977 162 -52.5691 163 -52.3883 164 -54.4790 165 -55.1493 166 -53.6610 167 -53.7686 168 -53.8687 169 -53.7397 170 -52.5361 171 -52.7666 172 -54.9642 173 -54.4923 174 -54.5551 175 -54.2785 176 -54.3458 177 -54.4182 178 -54.8560 179 -57.1310 180 -56.9084 181 -57.5921 182 -53.7674 183 -53.6530 184 -53.4701 185 -53.3905 186 -53.4401 187 -53.4139 188 -53.9920 189 -53.9389 190 -54.7028 191 -53.8011 192 -53.5847 193 -53.6657 194 -53.4036 195 -54.9639 196 -55.3006 197 -54.0682 198 -54.0326 199 -53.8809 200 -54.4033 201 -54.9835 202 -55.1682 203 -54.2734 204 -54.7728 205 -55.4244 206 -54.9013 207 -55.0215 208 -55.4430 209 -54.0938 210 -53.9379 211 -54.0365 212 -53.5567 213 -53.8335 214 -54.9955 215 -55.0042 216 -54.5275 217 -55.2733 218 -55.2425 219 -54.4815 220 -55.1417 221 -55.3076 222 -56.5866 223 -56.5375 224 -58.7682 225 -55.3539 226 -55.0812 227 -54.5681 228 -55.8228 229 -55.1234 230 -54.1602 231 -55.0513 232 -54.8427 233 -55.4242 234 -54.2797 235 -53.9817 236 -54.2727 237 -54.2175 238 -55.3182 239 -55.6588 240 -54.4045 241 -54.1881 242 -55.1202 243 -55.2159 244 -56.0304 245 -54.5372 246 -55.0775 247 -55.1834 248 -54.3790 249 -54.1118 250 -55.3202 251 -55.3763 252 -54.0693 253 -53.9862 254 -54.1791 255 -54.1535 256 -54.4421 257 -53.9197 258 -55.2730 259 -38.5854 260 -38.1155 261 -36.7422 262 -37.3452 263 -36.7248 264 -37.2204 265 -37.8066 266 -37.8739 267 -37.6731 268 -38.2119 269 -38.1044 270 -37.4542 271 -37.1451 272 -37.1805 273 -37.5866 274 -37.5821 275 -37.4365 276 -38.6335 277 -38.1658 278 -37.2945 279 -38.1071 280 -37.0894 281 -36.8632 282 -38.5431 283 -38.0757 284 -37.6526 285 -36.9494 286 -37.2566 287 -36.8464 288 -37.8039 289 -37.6347 290 -37.2913 291 -37.0530 292 -37.1379 293 -37.3475 294 -37.7552 295 -37.7235 296 -37.4508 297 -37.5677 298 -37.6265 299 -37.5637 300 -37.7988 301 -37.7761 302 -37.7512 303 -37.4423 304 -36.9528 305 -37.1777 306 -37.0278 307 -36.8322 308 -36.4957 309 -37.1179 310 -36.6649 311 -37.2387 312 -37.1507 313 -37.1086 314 -37.0427 315 -37.1218 316 -36.9339 317 -37.6872 318 -37.8762 319 -37.1282 320 -37.5552 321 -37.4843 322 -37.1080 323 -37.7088 324 -38.5840 325 -37.3031 326 -37.3120 327 -37.7770 328 -37.5901 329 -37.9152 330 -37.3889 331 -37.3523 332 -36.8983 333 -38.2446 334 -37.7835 335 -37.7350 336 -37.6014 337 -37.4122 338 -37.1074 339 -37.1545 340 -36.7816 341 -37.1872 342 -36.8035 343 -37.5881 344 -37.0028 345 -36.8211 346 -37.8554 347 -37.4412 348 -36.3955 349 -37.1226 350 -40.7647 351 -37.6308 352 -38.0751 353 -38.3578 354 -38.6690 355 -37.9611 356 -37.2878 357 -36.9865 358 -37.9245 359 -37.7456 360 -37.9011 361 -37.4983 362 -36.6289 363 -37.0274 364 -37.0187 365 -37.2434 366 -37.2114 367 -37.4797 368 -37.0763 369 -36.4779 370 -36.2867 371 -36.3950 372 -36.5160 373 -36.2829 374 -36.7921 375 -38.1972 376 -37.5841 377 -37.5446 378 -36.9054 379 -37.1857 380 -36.9476 381 -37.1855 382 -37.0368 383 -37.3262 384 -37.6835 385 -37.2940 386 -37.1113 387 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-75.8396 465 -76.5846 466 -80.1717 467 -80.6631 468 -80.4237 469 -81.7698 470 -81.7320 471 -70.9928 472 -70.3104 473 -70.7931 474 -70.3688 475 -71.2235 476 -70.1483 477 -70.8444 478 -69.5925 479 -70.2076 480 -70.2573 481 -70.8279 482 -70.0373 E-fermi : 1.2486 XC(G=0): -7.4635 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6459 2.00000 2 -26.0910 2.00000 3 -26.0861 2.00000 4 -25.7039 2.00000 5 -24.8642 2.00000 6 -24.6541 2.00000 7 -24.4681 2.00000 8 -24.4515 2.00000 9 -24.1082 2.00000 10 -23.8389 2.00000 11 -23.2376 2.00000 12 -23.0739 2.00000 13 -23.0386 2.00000 14 -22.9885 2.00000 15 -22.9624 2.00000 16 -22.7588 2.00000 17 -22.7345 2.00000 18 -22.5221 2.00000 19 -22.4890 2.00000 20 -22.4470 2.00000 21 -22.3571 2.00000 22 -22.3559 2.00000 23 -22.1407 2.00000 24 -22.0370 2.00000 25 -22.0248 2.00000 26 -21.9894 2.00000 27 -21.9220 2.00000 28 -21.9142 2.00000 29 -21.8128 2.00000 30 -21.6067 2.00000 31 -21.3052 2.00000 32 -21.2416 2.00000 33 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2.00000 132 -14.0330 2.00000 133 -14.0168 2.00000 134 -13.9919 2.00000 135 -13.9663 2.00000 136 -13.9073 2.00000 137 -13.8887 2.00000 138 -13.8721 2.00000 139 -13.8343 2.00000 140 -13.8231 2.00000 141 -13.7921 2.00000 142 -13.7487 2.00000 143 -13.7225 2.00000 144 -13.7140 2.00000 145 -13.6349 2.00000 146 -13.5981 2.00000 147 -13.5459 2.00000 148 -13.5278 2.00000 149 -13.5077 2.00000 150 -13.4609 2.00000 151 -13.4474 2.00000 152 -13.3686 2.00000 153 -13.3444 2.00000 154 -13.3116 2.00000 155 -13.2989 2.00000 156 -13.2255 2.00000 157 -13.1851 2.00000 158 -13.1359 2.00000 159 -13.0662 2.00000 160 -13.0401 2.00000 161 -12.9456 2.00000 162 -12.8362 2.00000 163 -12.8114 2.00000 164 -12.7766 2.00000 165 -12.6686 2.00000 166 -12.5820 2.00000 167 -12.5674 2.00000 168 -12.5169 2.00000 169 -12.4955 2.00000 170 -12.4468 2.00000 171 -12.4195 2.00000 172 -12.3850 2.00000 173 -12.3316 2.00000 174 -12.2764 2.00000 175 -12.2629 2.00000 176 -12.2226 2.00000 177 -12.1585 2.00000 178 -12.0698 2.00000 179 -12.0102 2.00000 180 -11.9354 2.00000 181 -11.9192 2.00000 182 -11.8867 2.00000 183 -11.8358 2.00000 184 -11.7740 2.00000 185 -11.7558 2.00000 186 -11.7189 2.00000 187 -11.7084 2.00000 188 -11.6571 2.00000 189 -11.6273 2.00000 190 -11.6115 2.00000 191 -11.5699 2.00000 192 -11.5567 2.00000 193 -11.5052 2.00000 194 -11.4680 2.00000 195 -11.4322 2.00000 196 -11.3496 2.00000 197 -11.3244 2.00000 198 -11.2944 2.00000 199 -11.2500 2.00000 200 -11.1984 2.00000 201 -11.1800 2.00000 202 -11.1411 2.00000 203 -11.1312 2.00000 204 -11.0494 2.00000 205 -11.0321 2.00000 206 -11.0218 2.00000 207 -10.9950 2.00000 208 -10.9761 2.00000 209 -10.9489 2.00000 210 -10.9196 2.00000 211 -10.8344 2.00000 212 -10.8219 2.00000 213 -10.7984 2.00000 214 -10.7716 2.00000 215 -10.7592 2.00000 216 -10.7359 2.00000 217 -10.7177 2.00000 218 -10.6605 2.00000 219 -10.6429 2.00000 220 -10.6121 2.00000 221 -10.5871 2.00000 222 -10.5583 2.00000 223 -10.5273 2.00000 224 -10.4709 2.00000 225 -10.4458 2.00000 226 -10.4346 2.00000 227 -10.3870 2.00000 228 -10.3566 2.00000 229 -10.2920 2.00000 230 -10.2379 2.00000 231 -10.2186 2.00000 232 -10.2091 2.00000 233 -10.1658 2.00000 234 -10.1331 2.00000 235 -10.1199 2.00000 236 -10.0803 2.00000 237 -10.0548 2.00000 238 -10.0318 2.00000 239 -9.9722 2.00000 240 -9.9490 2.00000 241 -9.9208 2.00000 242 -9.9110 2.00000 243 -9.8633 2.00000 244 -9.8585 2.00000 245 -9.8340 2.00000 246 -9.8154 2.00000 247 -9.7798 2.00000 248 -9.7275 2.00000 249 -9.7113 2.00000 250 -9.6970 2.00000 251 -9.6826 2.00000 252 -9.6360 2.00000 253 -9.6270 2.00000 254 -9.5916 2.00000 255 -9.5743 2.00000 256 -9.5527 2.00000 257 -9.5387 2.00000 258 -9.4900 2.00000 259 -9.4646 2.00000 260 -9.4421 2.00000 261 -9.4092 2.00000 262 -9.3434 2.00000 263 -9.3369 2.00000 264 -9.3275 2.00000 265 -9.2915 2.00000 266 -9.2754 2.00000 267 -9.2186 2.00000 268 -9.2042 2.00000 269 -9.1632 2.00000 270 -9.1512 2.00000 271 -9.1439 2.00000 272 -9.1032 2.00000 273 -9.0817 2.00000 274 -9.0503 2.00000 275 -9.0442 2.00000 276 -9.0016 2.00000 277 -8.9594 2.00000 278 -8.9009 2.00000 279 -8.8906 2.00000 280 -8.8251 2.00000 281 -8.8128 2.00000 282 -8.8047 2.00000 283 -8.7734 2.00000 284 -8.7539 2.00000 285 -8.7344 2.00000 286 -8.6946 2.00000 287 -8.6541 2.00000 288 -8.6326 2.00000 289 -8.6125 2.00000 290 -8.5539 2.00000 291 -8.5165 2.00000 292 -8.4837 2.00000 293 -8.4662 2.00000 294 -8.4222 2.00000 295 -8.4137 2.00000 296 -8.3968 2.00000 297 -8.3670 2.00000 298 -8.3404 2.00000 299 -8.3084 2.00000 300 -8.2670 2.00000 301 -8.2176 2.00000 302 -8.1946 2.00000 303 -8.1601 2.00000 304 -8.1488 2.00000 305 -8.1234 2.00000 306 -8.1091 2.00000 307 -8.0734 2.00000 308 -8.0652 2.00000 309 -8.0316 2.00000 310 -8.0101 2.00000 311 -7.9700 2.00000 312 -7.9600 2.00000 313 -7.9432 2.00000 314 -7.9294 2.00000 315 -7.8988 2.00000 316 -7.8834 2.00000 317 -7.8697 2.00000 318 -7.8147 2.00000 319 -7.7645 2.00000 320 -7.7486 2.00000 321 -7.7225 2.00000 322 -7.7173 2.00000 323 -7.6968 2.00000 324 -7.6704 2.00000 325 -7.6627 2.00000 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6.66751 0.378538 0.464675 -0.647961 5.04918 15.55555 7.05489 0.272917 0.382916 -0.083828 0.94989 14.74854 5.64964 -0.512241 0.005797 1.792534 2.81578 11.30184 6.30859 -1.835135 -0.008882 -1.169307 1.05122 10.41212 5.06547 -0.846116 -0.750270 -0.799737 0.64663 9.63362 1.70525 0.124105 -0.973321 -0.230909 16.82076 10.71980 3.62771 -0.203513 -0.619245 -0.094466 0.79647 14.51210 2.23195 -0.443826 0.117534 -0.426652 1.97261 13.42174 0.32723 -0.221889 0.209047 -0.608500 2.40976 16.79750 8.09963 2.027369 1.771321 -2.310477 3.63574 16.27249 6.56158 -0.093979 1.091098 -1.190289 3.91053 15.98235 8.40773 -1.190948 1.030661 -2.101983 2.42007 12.29739 9.23573 -0.516304 -0.150734 0.205174 1.30746 13.32673 9.75266 -0.440679 -0.487776 0.291031 3.01467 13.57771 10.46502 -1.075538 -0.476868 0.130204 6.00244 3.98231 9.17576 0.223222 -0.511755 0.020024 5.56927 1.77024 10.05205 0.269458 1.180222 0.392540 0.04464 3.84418 16.82431 0.703472 0.093255 0.532792 16.51478 7.58382 2.80807 -0.657355 -0.336895 -1.491525 0.36024 11.91388 13.87206 -1.002947 0.137278 0.415469 8.60469 16.52277 9.56943 -0.758730 -0.395158 0.170709 14.38006 11.26800 12.16834 -0.465344 4.332523 2.332419 15.18840 6.75295 11.50798 1.684669 -4.648416 0.719664 13.64330 5.64117 5.61058 -0.370677 -0.496678 0.063922 4.27216 4.92300 4.83764 1.676971 1.177231 -0.647904 8.76196 3.11698 15.60916 -4.370057 1.037788 -2.614919 10.98884 1.29985 1.98423 -0.078736 -1.679686 0.637135 14.79846 15.45082 2.57358 -0.509713 -0.073241 0.066897 15.59615 8.76370 0.79397 3.019826 -1.155447 -2.536718 6.40551 15.09160 1.51106 8.512388 -0.546845 4.352047 1.96769 15.50354 0.86153 -6.622112 1.248745 2.946326 1.27132 16.49625 10.19770 -0.990482 2.948059 0.544025 5.11834 17.01746 2.71085 -1.579270 0.630400 0.706941 3.74777 12.39991 16.10448 1.213129 3.242053 0.695017 1.07781 8.72619 16.94703 -3.938421 -4.179141 3.799688 14.50929 2.95243 8.07790 -0.320696 -0.801189 0.914706 3.62433 13.28374 6.39314 -0.547909 1.649316 -6.901469 7.12188 0.93671 11.94386 -1.085486 -1.799456 -3.194999 4.18160 0.55180 8.72423 0.692009 -0.396939 2.107352 8.96257 13.09136 6.85816 -0.344222 0.662334 -0.629411 16.85445 13.14374 4.23291 0.197639 -0.285238 -0.331989 10.84783 6.11762 14.12095 -0.612663 0.201914 0.946256 12.04081 5.57823 12.45811 1.238917 0.641928 -0.905833 12.77413 10.37891 5.70918 0.536610 -0.046021 0.178968 11.31454 11.14351 7.11759 -0.112294 -0.065328 0.569907 15.77821 5.07757 13.50074 -1.486010 1.191532 -0.794968 14.15216 3.85316 11.82545 0.035507 -0.763576 -0.337701 4.62791 14.64751 12.77599 -0.322488 -1.433325 -0.709085 5.71774 17.13134 13.02805 0.508904 -0.970173 0.826913 4.63071 8.81986 10.96339 0.024250 -0.876851 0.662691 6.53361 9.85182 11.76802 -0.783931 -2.443250 0.518365 5.51998 11.46307 12.27439 -0.362740 1.777600 -0.461812 7.72396 11.71116 12.18215 1.388544 -0.331752 0.545671 14.46855 16.71334 14.28286 0.252234 1.178850 0.718204 17.02927 5.65943 1.36184 -0.177928 -0.442227 -0.098199 13.71176 17.03133 6.10555 0.080333 -0.835935 0.828518 15.12452 9.02408 12.26352 1.626466 0.694720 1.578330 13.35021 11.10243 16.33115 0.399659 -0.326367 0.363545 9.64218 1.73019 0.24547 -1.937869 0.371623 -0.740169 12.16571 15.60318 12.20120 -0.976153 0.754206 0.283311 4.25562 14.69733 1.45752 -2.509852 -0.673253 0.061685 10.10613 5.29517 10.48953 -0.444390 0.367095 0.133338 2.15005 10.80055 16.85359 -0.652591 1.187990 1.408719 7.97477 12.99916 1.30846 0.225011 0.103726 -0.967012 5.42220 0.88149 10.51284 -1.438313 3.418134 -0.364527 ----------------------------------------------------------------------------------- total drift: -0.040468 -0.015354 0.005093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3062.8698726547 eV energy without entropy= -3062.7674581304 energy(sigma->0) = -3062.83573448 d Force = 0.1356065E+02[-0.380E+00, 0.275E+02] d Energy = 0.1258977E+02 0.971E+00 d Force =-0.8380793E+03[-0.901E+03,-0.775E+03] d Ewald =-0.8392859E+03 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1462226E+01 (-0.4640730E+03) number of electron 1495.9999917 magnetization augmentation part 61.0890558 magnetization free energy = -0.306433208931E+04 energy without entropy= -0.306437198514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1678016E+02 (-0.2038706E+02) number of electron 1495.9999927 magnetization augmentation part 61.1638077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 0.7330 free energy = -0.308111225198E+04 energy without entropy= -0.308111177792E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.2273940E+01 (-0.1237819E+01) number of electron 1495.9999927 magnetization augmentation part 61.0763918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 0.7132 0.7132 free energy = -0.307883831181E+04 energy without entropy= -0.307888011161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2495181E+00 (-0.3894299E+00) number of electron 1495.9999924 magnetization augmentation part 60.9560307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 1.1237 1.1237 0.3991 free energy = -0.307858879368E+04 energy without entropy= -0.307859398905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) : 0.1741832E+00 (-0.1251439E+00) number of electron 1495.9999930 magnetization augmentation part 60.9190349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 1.3583 1.3583 0.4660 0.3144 free energy = -0.307841461049E+04 energy without entropy= -0.307838298389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.4648604E+00 (-0.3503068E+00) number of electron 1495.9999927 magnetization augmentation part 60.9543177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 1.8724 1.2036 0.7441 0.4073 0.2976 free energy = -0.307794975012E+04 energy without entropy= -0.307793896638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3015441E-01 (-0.6711141E-01) number of electron 1495.9999926 magnetization augmentation part 60.8995126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 2.0914 1.1615 0.7583 0.4721 0.3907 0.2885 free energy = -0.307791959571E+04 energy without entropy= -0.307788518330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2785801E-01 (-0.3660861E-01) number of electron 1495.9999926 magnetization augmentation part 60.9080537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 2.1529 1.2218 0.9188 0.6310 0.4619 0.2771 0.2771 free energy = -0.307789173770E+04 energy without entropy= -0.307782359074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 9) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1581427E-01 (-0.2786723E-01) number of electron 1495.9999927 magnetization augmentation part 60.9046426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 2.1752 1.3329 0.9476 0.9476 0.4599 0.4599 0.2559 0.2559 free energy = -0.307787592343E+04 energy without entropy= -0.307781683694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 10) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.6369972E-02 (-0.4189973E-02) number of electron 1495.9999926 magnetization augmentation part 60.9041824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 2.2434 1.5142 0.9819 0.9819 0.5974 0.4676 0.3978 0.2518 0.2518 free energy = -0.307786955346E+04 energy without entropy= -0.307778810096E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1055117E-02 (-0.2163316E-02) number of electron 1495.9999927 magnetization augmentation part 60.9091775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8813 2.3296 1.7949 0.9878 0.9878 0.8878 0.4934 0.4934 0.3325 0.2530 0.2530 free energy = -0.307786849834E+04 energy without entropy= -0.307779725509E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 12) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.5347136E-04 (-0.4177773E-03) number of electron 1495.9999926 magnetization augmentation part 60.9053712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 2.5027 1.8434 1.1368 0.9732 0.9732 0.6644 0.4747 0.4747 0.3154 0.2535 0.2535 free energy = -0.307786855181E+04 energy without entropy= -0.307779664906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1470285E-03 (-0.1087753E-03) number of electron 1495.9999926 magnetization augmentation part 60.9072094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 2.5599 1.7762 1.3406 0.9745 0.9361 0.9361 0.6160 0.4661 0.4661 0.3134 0.2537 0.2537 free energy = -0.307786869884E+04 energy without entropy= -0.307779527157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 14) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.1804573E-03 (-0.2652408E-04) number of electron 1495.9999926 magnetization augmentation part 60.9067313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 2.6085 1.6541 1.6541 1.0636 1.0636 0.8156 0.7188 0.6675 0.4639 0.4639 0.3128 0.2537 0.2537 free energy = -0.307786887930E+04 energy without entropy= -0.307779568403E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 15) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1469120E-03 (-0.9548639E-05) number of electron 1495.9999926 magnetization augmentation part 60.9067487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 2.6539 1.8111 1.8111 1.1158 1.1158 0.8677 0.8677 0.5784 0.5784 0.4621 0.4621 0.3127 0.2537 0.2537 free energy = -0.307786902621E+04 energy without entropy= -0.307779552982E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 16) --------------------------------------- eigenvalue-minimisations : 1827 total energy-change (2. order) :-0.1171997E-03 (-0.4370399E-05) number of electron 1495.9999926 magnetization augmentation part 60.9068652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 2.7117 2.2445 1.7515 1.0408 1.0408 1.0268 1.0268 0.6577 0.6577 0.2537 0.2537 0.3126 0.4614 0.4614 0.4871 free energy = -0.307786914341E+04 energy without entropy= -0.307779598622E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 17) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) :-0.7731220E-04 (-0.2238975E-05) number of electron 1495.9999926 magnetization augmentation part 60.9068312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 2.7812 2.4771 1.6417 1.2763 1.1064 1.1064 0.8731 0.8731 0.6484 0.6484 0.4629 0.4629 0.2537 0.2537 0.3126 0.4466 free energy = -0.307786922072E+04 energy without entropy= -0.307779604914E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 18) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.4359159E-04 (-0.1190925E-05) number of electron 1495.9999926 magnetization augmentation part 60.9066922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 3.0069 2.5191 1.5882 1.5882 1.0762 1.0762 0.8698 0.8698 0.8346 0.2537 0.2537 0.3126 0.5891 0.4636 0.4636 0.5281 0.4406 free energy = -0.307786926431E+04 energy without entropy= -0.307779590335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 19) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.2542725E-04 (-0.6060608E-06) number of electron 1495.9999926 magnetization augmentation part 60.9067418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 3.4085 2.5253 1.8033 1.8033 1.0900 1.0900 0.9303 0.9074 0.9074 0.7385 0.6144 0.2537 0.2537 0.3126 0.4640 0.4640 0.4875 0.4239 free energy = -0.307786928974E+04 energy without entropy= -0.307779600423E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 20) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1701069E-04 (-0.4564266E-06) number of electron 1495.9999926 magnetization augmentation part 60.9067556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 3.9591 2.6032 2.0647 1.6203 1.2339 1.2339 1.0358 1.0358 0.8176 0.8176 0.6473 0.6473 0.2537 0.2537 0.3126 0.4642 0.4642 0.4707 0.4184 free energy = -0.307786930675E+04 energy without entropy= -0.307779599789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 21) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.6911781E-05 (-0.2439001E-06) number of electron 1495.9999926 magnetization augmentation part 60.9067556 magnetization free energy = -0.307786931366E+04 energy without entropy= -0.307779602034E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.6481 2 -54.6388 3 -54.0940 4 -54.5388 5 -54.4032 6 -54.8135 7 -57.1269 8 -57.0619 9 -56.5000 10 -54.7352 11 -54.4765 12 -54.0456 13 -53.9926 14 -53.9803 15 -54.1913 16 -55.0263 17 -54.8237 18 -55.6736 19 -54.8565 20 -54.4758 21 -54.6004 22 -53.9374 23 -55.6014 24 -55.3902 25 -53.8771 26 -53.5879 27 -54.0396 28 -54.2096 29 -54.4058 30 -54.1582 31 -55.2347 32 -54.2440 33 -55.6536 34 -55.3153 35 -56.4552 36 -55.6637 37 -54.4431 38 -54.1682 39 -54.3352 40 -54.0409 41 -53.4676 42 -53.0667 43 -54.1237 44 -54.8793 45 -54.8938 46 -54.7870 47 -54.6091 48 -54.6197 49 -54.9766 50 -56.9533 51 -56.9117 52 -57.8139 53 -54.3284 54 -54.0436 55 -54.1827 56 -53.8458 57 -53.7073 58 -54.0393 59 -54.7909 60 -54.5476 61 -55.4111 62 -54.1488 63 -54.1948 64 -54.3379 65 -54.3547 66 -55.6596 67 -55.4228 68 -53.9299 69 -54.0727 70 -54.0150 71 -54.0871 72 -54.2342 73 -54.3383 74 -53.5745 75 -53.7065 76 -53.2208 77 -53.1670 78 -55.5664 79 -55.0126 80 -53.5518 81 -53.6601 82 -53.6523 83 -53.1950 84 -53.7486 85 -53.5074 86 -54.8241 87 -54.1602 88 -53.5500 89 -53.7403 90 -54.8167 91 -53.9928 92 -54.9624 93 -55.7115 94 -55.8883 95 -56.4318 96 -54.4864 97 -54.0635 98 -54.0506 99 -53.8565 100 -53.8995 101 -54.3871 102 -55.3421 103 -55.8032 104 -55.4555 105 -54.3106 106 -53.9797 107 -54.3310 108 -54.1100 109 -55.5862 110 -55.1364 111 -53.8513 112 -54.1121 113 -53.5189 114 -53.2871 115 -54.5822 116 -54.4513 117 -54.4911 118 -54.9403 119 -54.6349 120 -55.3760 121 -55.2887 122 -55.1484 123 -54.1878 124 -53.4714 125 -53.5549 126 -53.8771 127 -53.0478 128 -52.9402 129 -55.3084 130 -53.8695 131 -54.0065 132 -53.9767 133 -53.7887 134 -53.8225 135 -54.3298 136 -55.8290 137 -55.9938 138 -55.7608 139 -55.2088 140 -53.9611 141 -54.2849 142 -55.9324 143 -54.5619 144 -54.5035 145 -54.4755 146 -54.4549 147 -55.3693 148 -54.0818 149 -54.8643 150 -54.1760 151 -54.1675 152 -54.6032 153 -55.5851 154 -54.3954 155 -54.0571 156 -54.0536 157 -53.9331 158 -54.1991 159 -53.7905 160 -53.6398 161 -52.9439 162 -52.6859 163 -52.8644 164 -54.6341 165 -54.9206 166 -53.5203 167 -53.5202 168 -53.7328 169 -53.5537 170 -52.7730 171 -52.9814 172 -54.8059 173 -54.6490 174 -54.6891 175 -54.4181 176 -54.4750 177 -54.4704 178 -54.9101 179 -57.0137 180 -56.6018 181 -57.6219 182 -53.6714 183 -53.5499 184 -53.4163 185 -53.3227 186 -53.3589 187 -53.3244 188 -53.9476 189 -53.8327 190 -54.6770 191 -53.7862 192 -53.5850 193 -53.6753 194 -53.4226 195 -54.9412 196 -55.2714 197 -54.1538 198 -54.0089 199 -53.9245 200 -54.4429 201 -55.0623 202 -55.0633 203 -54.4202 204 -54.7659 205 -55.5841 206 -55.3383 207 -55.0113 208 -55.6811 209 -53.6831 210 -53.7733 211 -53.6484 212 -53.3365 213 -53.7784 214 -54.8689 215 -54.9341 216 -54.7558 217 -55.2740 218 -55.4230 219 -54.6341 220 -55.2423 221 -55.5322 222 -56.7226 223 -56.8796 224 -58.7689 225 -55.5031 226 -55.1546 227 -54.5198 228 -55.9493 229 -55.0415 230 -54.0886 231 -54.9879 232 -54.8501 233 -55.3967 234 -54.3014 235 -54.0453 236 -54.2702 237 -54.2316 238 -55.3905 239 -55.8096 240 -54.5008 241 -54.4248 242 -55.3019 243 -55.1678 244 -55.3667 245 -54.9014 246 -54.9278 247 -55.0101 248 -54.4229 249 -54.1048 250 -55.3252 251 -55.1951 252 -53.8893 253 -53.7522 254 -53.8463 255 -53.8710 256 -54.3623 257 -54.5386 258 -55.0980 259 -37.0669 260 -38.8102 261 -36.6728 262 -37.3691 263 -36.5962 264 -37.1954 265 -38.0245 266 -37.9771 267 -37.6663 268 -38.0818 269 -38.3261 270 -37.5332 271 -37.0859 272 -37.2538 273 -37.5398 274 -37.6814 275 -37.4237 276 -38.5069 277 -38.1228 278 -37.4280 279 -38.0283 280 -37.6531 281 -37.0533 282 -38.6048 283 -38.2673 284 -37.3145 285 -36.9362 286 -37.1060 287 -36.7502 288 -38.0364 289 -37.7714 290 -37.5874 291 -37.1687 292 -37.2644 293 -37.2450 294 -38.0282 295 -38.2768 296 -37.6576 297 -37.6508 298 -37.8892 299 -37.6274 300 -37.8375 301 -38.0123 302 -37.8179 303 -37.4424 304 -36.7387 305 -36.9700 306 -36.8105 307 -36.7668 308 -36.7024 309 -37.1077 310 -36.7573 311 -37.2145 312 -37.0454 313 -37.1021 314 -37.0307 315 -37.0278 316 -36.8635 317 -35.6718 318 -38.1696 319 -37.0980 320 -37.4721 321 -37.0895 322 -37.5198 323 -38.1483 324 -38.6094 325 -37.3972 326 -37.6329 327 -37.9009 328 -37.8057 329 -38.2978 330 -37.8602 331 -37.4820 332 -37.3889 333 -38.6527 334 -37.8276 335 -38.1796 336 -37.4448 337 -37.8555 338 -36.6809 339 -36.9022 340 -36.7363 341 -37.1303 342 -36.8023 343 -36.6016 344 -36.9544 345 -36.9620 346 -37.3603 347 -37.0270 348 -36.7916 349 -37.4927 350 -40.6855 351 -38.0877 352 -37.9657 353 -38.7024 354 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-------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald 2325.68103 -3470.56783 22931.21023 5774.62028 -7800.75815 2407.55642 Hartree 23228.17713 15166.08644 43015.45772 5902.25594 -6308.26061 2061.72561 E(xc) -5901.82676 -5889.46398 -5904.53197 -2.23386 -5.19575 1.68728 Local -43629.21639-29504.65275-84183.85107-11735.04406 13962.73581 -4408.76606 n-local -2589.68901 -2612.83055 -2604.78623 -11.97858 2.46108 -3.88811 augment 303.99853 308.19740 313.41924 3.11075 1.57152 -2.59580 Kinetic 24440.43122 24193.13786 24706.38816 114.98316 87.58878 -110.33554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 198.8723577 211.2232024 294.6226956 45.7136256 -59.8573136 -54.6161832 in kB 62.9157001 66.8230408 93.2074894 14.4620640 -18.9365925 -17.2784968 external PRESSURE = 74.3154101 kB Pullay stress = 0.0000000 kB VOLUME and 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3.86453 0.260494 0.128007 -0.292492 16.87408 3.05381 5.38522 0.018414 0.165105 -0.100226 5.17789 10.88358 14.07556 0.244426 0.334713 -0.565849 2.17818 7.12012 14.70134 -0.931868 -0.870353 0.180465 3.67278 7.13519 12.75902 -0.375214 -0.371304 -0.286020 7.85529 8.79670 10.60835 -0.088141 0.203333 -0.200683 5.31218 6.49954 13.18711 0.352605 -0.565533 0.019246 6.75693 4.56422 13.02694 0.246619 -1.568128 0.740114 10.19128 7.28976 9.63300 0.254026 0.068743 -0.235324 9.35434 3.69228 11.70212 0.341277 -0.122263 0.017162 13.67438 5.34392 7.63491 0.201610 0.148995 0.518173 11.87183 6.40627 8.82270 -0.346750 1.054877 0.395529 11.14719 2.77277 10.97931 -0.770582 -0.072748 0.417080 13.03420 1.77040 9.80358 -0.538305 0.129352 0.535463 13.85825 15.50434 8.63285 -0.616749 0.696134 0.389826 12.97601 0.49904 7.94881 0.783787 0.395644 1.305449 16.53103 2.58643 9.34637 0.086710 -0.445675 -0.228799 -0.32379 0.57468 10.51603 -0.029498 -0.113322 -0.116538 -0.09038 12.76317 7.75380 -0.536858 0.199239 0.043648 1.63909 14.75990 10.94461 -0.242847 -0.202803 0.919003 2.96077 15.51847 9.69925 0.898030 1.443652 -0.009138 6.20326 15.41742 3.55680 0.015808 -0.832278 -0.894453 5.55910 15.18804 5.58266 0.095449 0.086958 -0.372110 1.81581 13.21534 4.73535 0.417486 0.362721 -0.835633 2.37600 13.55890 2.33124 0.052452 -0.731973 -1.201248 15.55607 12.88066 9.98809 -0.413636 -0.315331 -1.023215 14.58097 13.53759 8.50766 -0.741169 -1.145034 -0.418146 14.19601 13.90491 10.21919 0.279946 0.144450 -1.222345 0.78863 15.89941 12.04545 0.629434 0.560893 0.794962 0.38306 13.97616 11.87060 0.181924 0.782353 0.083826 16.41157 15.18667 12.72043 1.455898 -0.403708 -0.453347 7.94039 14.89453 11.91901 0.476887 0.899907 -0.125741 4.00438 14.40175 9.49121 -1.583505 -0.520159 -0.300035 4.74926 12.59897 10.85084 -0.776250 -0.838830 0.088518 6.40105 10.69629 15.23042 0.204967 -0.043615 0.415736 6.65946 14.23811 13.18201 -0.998290 1.263173 0.744318 7.80274 15.55153 15.33456 -0.215669 1.689843 1.151485 7.09492 11.02459 0.88579 0.029666 -0.830027 0.933558 8.54004 15.06244 0.73979 0.571344 0.088512 0.496237 8.09465 11.18902 5.51220 -0.448042 -0.303161 0.218680 7.75424 10.95470 3.02669 -0.295094 -0.101652 -0.087551 9.18437 15.00390 2.75948 0.093556 0.699337 -0.801479 9.59967 15.01398 5.19247 0.180118 0.390478 -0.378020 5.05813 11.40281 7.55654 0.420876 0.776053 -0.235654 7.27433 11.05261 7.76936 0.097689 1.151575 -1.088573 7.53835 15.35378 6.64139 -0.517526 -0.474383 -0.198303 5.06937 15.56609 7.04529 0.287244 -0.675553 0.241153 0.90495 14.76829 5.73784 0.092005 -0.383165 2.279486 2.74720 11.27835 6.24109 -0.423160 -0.487595 -0.721017 1.01735 10.34258 5.01438 -0.790705 -0.174565 -0.432694 0.64948 9.59240 1.69575 0.395097 0.204079 -0.235382 16.81513 10.69575 3.61603 0.193402 -0.379810 -0.654752 0.77135 14.49439 2.20648 -0.308564 0.246837 -0.474512 1.95211 13.40831 0.30705 -0.200360 0.374353 -0.680511 2.52623 16.94972 7.99868 -0.031411 2.374731 -0.627247 3.61772 16.34209 6.51552 -0.016142 0.950744 -1.333620 3.85178 16.00599 8.28052 -0.791002 1.197529 -1.675449 2.36928 12.29050 9.24384 -0.218539 0.547182 -0.108344 1.23918 13.28023 9.76482 -0.192601 -0.226127 0.355475 2.94441 13.56448 10.50684 -0.891545 -0.468702 -0.543570 5.99998 3.97510 9.17680 0.402459 -0.635561 0.052993 5.57889 1.81454 10.05475 -0.012568 0.042003 0.788040 0.03583 3.91277 16.87662 0.862097 -0.924661 -0.347436 16.62709 7.64975 2.85243 -3.171145 -1.509986 -1.868415 0.30159 11.90722 13.90173 -0.200437 0.634278 -0.206556 8.65585 16.55796 9.57895 -0.977037 -0.741716 0.228388 14.37101 11.29236 12.19294 0.222294 -1.539599 -0.871519 15.21266 6.75377 11.50986 0.412301 0.590315 -0.192800 13.63384 5.61586 5.60230 -0.284181 -0.374502 0.216285 4.32290 4.98016 4.78519 0.753053 0.909082 -0.989073 8.68851 3.11020 15.59193 2.250955 -1.596406 2.383319 10.92797 1.22890 1.98462 0.576234 -0.820973 -0.597820 14.78313 15.41617 2.59297 -0.778485 0.148502 -0.251150 15.73795 8.73707 0.74714 0.992914 -1.017010 -0.391053 6.51518 15.04212 1.58848 -5.190494 0.139583 -3.892900 1.88429 15.56517 0.94093 4.996522 -0.995515 -0.631120 1.31086 16.58043 10.19239 -0.299548 -2.752674 1.293634 5.06464 17.05268 2.75341 -0.595645 1.150510 -0.196591 3.72147 12.38418 16.12835 1.358322 2.933321 0.395148 1.06060 8.69409 17.01207 2.466916 1.483838 -1.039069 14.49619 2.98009 8.10231 0.289561 -1.158566 1.200324 3.66264 13.31619 6.11100 5.097700 -8.537180 11.391081 7.13811 0.95493 11.97156 0.254364 -0.989991 -2.002564 4.22954 0.58585 8.81358 -2.861431 1.628647 -4.721606 9.01780 13.12281 6.83174 -0.441379 0.541412 -0.579991 16.83878 13.13005 4.19829 0.106393 -0.212752 -0.177915 10.81069 6.13576 14.15927 -0.448710 0.048397 0.640000 12.02043 5.50753 12.40987 1.354366 0.894665 0.032076 12.79024 10.37781 5.71618 0.362937 0.139669 0.380037 11.30606 11.13451 7.13643 0.187086 -0.127664 0.448166 15.73865 5.12936 13.42534 -1.602591 1.203930 -0.715531 14.18926 3.79195 11.74087 -0.034792 -0.999819 0.141295 4.54580 14.58012 12.74753 -0.081427 -1.137636 -0.426329 5.71408 17.13501 13.06042 -0.190572 0.593539 -0.505703 4.60556 8.75475 11.00113 0.135838 -0.434190 0.352965 6.49806 9.81455 11.79029 0.145060 -1.303565 0.245014 5.58191 11.47304 12.20272 -0.322298 2.676248 0.598597 7.77642 11.69307 12.22670 0.484481 0.313793 0.751233 14.48185 16.71945 14.35467 0.151359 1.801981 0.321881 17.03679 5.65171 1.37505 -0.376529 0.607550 1.580696 13.70110 17.02375 6.12762 0.549761 -0.060533 0.240753 15.19280 9.04682 12.26222 0.610697 0.167543 -0.263171 13.34714 11.11977 16.34864 -0.277551 -0.565891 -1.217924 9.57153 1.72518 0.20381 2.341869 -0.637687 1.735641 12.15431 15.59135 12.16196 -0.929672 0.221806 0.807925 4.17029 14.65230 1.45194 2.159121 2.407632 -5.687346 10.09128 5.30881 10.49720 0.668754 -0.499172 -0.277015 2.13962 10.81569 16.87946 0.072195 -0.601927 -0.425557 7.99516 12.98107 1.29218 0.751339 0.471544 0.587487 5.37207 0.93230 10.55749 1.293666 0.995087 1.465993 ----------------------------------------------------------------------------------- total drift: -0.003086 0.087673 0.002714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3077.8693136612 eV energy without entropy= -3077.7960203446 energy(sigma->0) = -3077.84488256 d Force = 0.1441371E+02[-0.145E+02, 0.433E+02] d Energy = 0.1499944E+02-0.586E+00 d Force = 0.1807180E+04[ 0.166E+04, 0.196E+04] d Ewald = 0.1807741E+04-0.561E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -14.999441 1 .order -14.413714 -43.333605 14.506177 (g-gl).g = 0.889E+02 g.g = 0.978E+02 gl.gl = 0.156E+03 g(Force) = 0.978E+02 g(Stress)= 0.000E+00 ortho = 0.198E+01 gamma = 0.56811 trial = 0.43802 opt step = 0.33302 (harmonic = 0.32817) maximal distance =0.13480071 next E = -3079.599993 (d E = -16.73012) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1141505E+01 (-0.2741460E+02) number of electron 1495.9999865 magnetization augmentation part 60.9218764 magnetization free energy = -0.307901081158E+04 energy without entropy= -0.307895243165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1041360E+01 (-0.1106082E+01) number of electron 1495.9999857 magnetization augmentation part 60.9909156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4195 0.4195 free energy = -0.308005217187E+04 energy without entropy= -0.308009276575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.4167573E+00 (-0.2593272E+00) number of electron 1495.9999861 magnetization augmentation part 60.9455751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5289 0.8020 0.2557 free energy = -0.307963541460E+04 energy without entropy= -0.307960556768E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3287227E-01 (-0.8964980E-01) number of electron 1495.9999862 magnetization augmentation part 60.9463287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5474 0.8850 0.5424 0.2148 free energy = -0.307960254233E+04 energy without entropy= -0.307952961860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 5) --------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) : 0.2715073E-01 (-0.4096029E-01) number of electron 1495.9999859 magnetization augmentation part 60.9435562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 1.4758 0.8912 0.2708 0.1697 free energy = -0.307957539159E+04 energy without entropy= -0.307952563385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 6) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1884574E-01 (-0.2928529E-01) number of electron 1495.9999860 magnetization augmentation part 60.9381502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 2.0570 0.9818 0.4207 0.2544 0.1683 free energy = -0.307955654585E+04 energy without entropy= -0.307949621350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.1756192E-01 (-0.9097656E-02) number of electron 1495.9999860 magnetization augmentation part 60.9423397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7921 2.2253 0.9659 0.7560 0.3886 0.2507 0.1661 free energy = -0.307953898393E+04 energy without entropy= -0.307946876775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 8) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1438669E-02 (-0.2171094E-02) number of electron 1495.9999860 magnetization augmentation part 60.9373965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 2.2677 0.9858 0.9858 0.4564 0.3665 0.2517 0.1663 free energy = -0.307953754526E+04 energy without entropy= -0.307945360851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3603977E-03 (-0.1027322E-02) number of electron 1495.9999860 magnetization augmentation part 60.9418957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 2.2893 1.1084 1.1084 0.5741 0.3887 0.1662 0.2510 0.2980 free energy = -0.307953718487E+04 energy without entropy= -0.307946315863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4200204E-03 (-0.3994897E-03) number of electron 1495.9999860 magnetization augmentation part 60.9389742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 2.2852 1.4937 1.1873 0.7442 0.4951 0.3798 0.1662 0.2506 0.2649 free energy = -0.307953676484E+04 energy without entropy= -0.307945702219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 11) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.9858998E-04 (-0.7490454E-04) number of electron 1495.9999860 magnetization augmentation part 60.9400467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 2.4285 1.7506 1.1704 0.8075 0.8075 0.4613 0.3752 0.1662 0.2506 0.2602 free energy = -0.307953666625E+04 energy without entropy= -0.307945913556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9162570E-05 (-0.1979708E-04) number of electron 1495.9999860 magnetization augmentation part 60.9401361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 2.5406 1.7821 1.0614 1.0614 0.8734 0.5445 0.1662 0.4396 0.3737 0.2507 0.2604 free energy = -0.307953667542E+04 energy without entropy= -0.307945845147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 13) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.2681074E-05 (-0.6682062E-05) number of electron 1495.9999860 magnetization augmentation part 60.9401361 magnetization free energy = -0.307953667274E+04 energy without entropy= -0.307945872284E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 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0.166534 0.103684 0.587813 11.87190 6.40413 8.81638 -0.313903 0.924024 0.412813 11.15562 2.77616 10.97228 -0.834774 -0.141554 0.531179 13.04098 1.76889 9.79717 -0.561550 0.111053 0.565782 13.86577 15.49101 8.62890 -0.547819 0.891828 0.424484 12.99364 0.49184 7.94141 0.464836 0.411931 1.164345 16.53539 2.58338 9.35018 -0.054876 -0.465535 -0.271378 -0.31224 0.56896 10.50821 0.002870 -0.038508 0.375085 -0.07829 12.76834 7.75612 -0.569212 0.222443 -0.001505 1.64583 14.77097 10.94778 -0.490581 -0.162739 0.499373 2.97671 15.50270 9.69798 0.547865 1.418233 -0.154029 6.18795 15.42067 3.57441 0.171005 -0.762402 -1.090080 5.56504 15.18877 5.60621 -0.308264 -0.134881 -0.972510 1.80908 13.21263 4.74593 0.698980 0.473285 -0.992792 2.36505 13.56455 2.34514 0.459196 -0.637524 -1.017111 15.56347 12.87620 10.00420 -0.522040 -0.129926 -1.146776 14.59426 13.55632 8.52015 -0.808918 -1.222425 -0.503325 14.20281 13.90660 10.23525 0.181782 0.164204 -1.192373 0.78638 15.89757 12.02777 0.375288 0.275723 0.882177 0.37759 13.96829 11.87074 0.207895 0.721527 0.057942 16.40225 15.19146 12.71915 1.384554 -0.425284 -0.561407 7.92033 14.88529 11.92040 0.733024 0.920530 0.007324 3.99237 14.39345 9.47702 -1.158323 -0.339462 0.095798 4.74251 12.58178 10.83941 -0.500616 -0.236412 0.209522 6.39506 10.70565 15.21969 0.277699 0.052732 0.492766 6.67651 14.23951 13.17638 -1.053323 1.198199 0.679849 7.80568 15.55836 15.31798 -0.258864 1.376857 1.174835 7.09310 11.02817 0.87783 0.073981 -0.641119 0.836593 8.53530 15.07237 0.73582 0.453154 -0.175588 0.447787 8.10029 11.18149 5.51166 -0.440569 -0.183996 0.144637 7.75619 10.95414 3.02640 -0.289416 -0.116056 -0.100853 9.18479 15.00262 2.76281 0.062494 0.584020 -0.724974 9.59879 15.01155 5.19683 0.162447 0.352697 -0.394841 5.04525 11.41089 7.57551 0.339893 0.271228 -0.339489 7.26323 11.04874 7.77779 0.135321 1.229372 -1.109081 7.53124 15.35025 6.64765 -0.330753 -0.272746 -0.315112 5.06453 15.56356 7.04759 0.283011 -0.423157 0.142789 0.91573 14.76356 5.71670 -0.052112 -0.292550 2.169464 2.76364 11.28398 6.25727 -0.797341 -0.346669 -0.822085 1.02547 10.35925 5.02663 -0.814539 -0.311725 -0.515851 0.64880 9.60229 1.69803 0.331366 -0.057625 -0.233426 16.81648 10.70152 3.61883 0.102279 -0.432438 -0.527244 0.77737 14.49864 2.21259 -0.338065 0.212293 -0.465038 1.95703 13.41153 0.31189 -0.204850 0.342258 -0.661569 2.49831 16.91323 8.02288 0.470492 2.136075 -1.093522 3.62204 16.32540 6.52656 -0.035819 0.988709 -1.300743 3.86586 16.00032 8.31102 -0.934951 1.158394 -1.803859 2.38145 12.29215 9.24190 -0.282426 0.425989 -0.016181 1.25555 13.29138 9.76191 -0.254812 -0.288901 0.350883 2.96126 13.56765 10.49681 -0.941458 -0.472038 -0.389849 6.00057 3.97683 9.17655 0.357311 -0.604384 0.044900 5.57659 1.80392 10.05410 0.065875 0.304311 0.686096 0.03794 3.89633 16.86408 0.817641 -0.673329 -0.127197 16.60017 7.63395 2.84180 -2.602981 -1.232931 -1.788743 0.31565 11.90882 13.89461 -0.391856 0.503418 -0.062965 8.64358 16.54952 9.57666 -0.928304 -0.660475 0.213985 14.37318 11.28652 12.18704 0.103281 -0.558653 -0.266204 15.20685 6.75357 11.50941 0.646107 -0.406647 0.006160 13.63610 5.62193 5.60428 -0.304441 -0.403450 0.181426 4.31073 4.96646 4.79777 0.991201 0.989963 -0.908555 8.70612 3.11182 15.59606 1.269728 -1.282986 1.785099 10.94256 1.24591 1.98453 0.387931 -1.007131 -0.320591 14.78680 15.42448 2.58832 -0.715780 0.089973 -0.173320 15.70396 8.74345 0.75836 1.480086 -1.069252 -1.062173 6.48889 15.05398 1.56992 -3.887453 -0.050360 -3.031245 1.90428 15.55039 0.92190 3.801994 -0.744502 -0.068952 1.30138 16.56025 10.19367 -0.499161 -1.783005 1.030236 5.07752 17.04424 2.74321 -0.828837 1.062204 -0.001547 3.72778 12.38795 16.12263 1.321577 3.007404 0.469668 1.06473 8.70179 16.99648 1.394817 0.600109 -0.153942 14.49933 2.97346 8.09646 0.140708 -1.073210 1.132931 3.65346 13.30841 6.17864 3.862994 -2.965091 4.916810 7.13422 0.95056 11.96492 -0.184403 -1.295119 -2.410713 4.21805 0.57769 8.79216 -1.824281 0.906896 -2.540269 9.00456 13.11527 6.83808 -0.422715 0.571277 -0.578601 16.84253 13.13333 4.20659 0.142082 -0.238735 -0.182624 10.81959 6.13141 14.15008 -0.479066 0.102195 0.684521 12.02531 5.52448 12.42144 1.293998 0.838534 -0.190571 12.78638 10.37807 5.71450 0.404353 0.094153 0.335317 11.30809 11.13667 7.13191 0.119856 -0.115644 0.479761 15.74813 5.11694 13.44341 -1.574230 1.198607 -0.762707 14.18036 3.80662 11.76115 -0.020009 -0.956444 0.023567 4.56549 14.59627 12.75436 -0.140442 -1.213855 -0.508950 5.71496 17.13413 13.05266 0.035326 0.138380 -0.131582 4.61159 8.77036 10.99209 0.108503 -0.540077 0.426117 6.50659 9.82348 11.78495 -0.139439 -1.670768 0.328100 5.56707 11.47065 12.21990 -0.343125 2.472394 0.346165 7.76385 11.69741 12.21602 0.664148 0.178623 0.710459 14.47866 16.71799 14.33745 0.181881 1.674901 0.411923 17.03499 5.65356 1.37188 -0.334448 0.367152 1.196046 13.70365 17.02557 6.12233 0.437646 -0.244538 0.380494 15.17643 9.04137 12.26253 0.856293 0.297640 0.178319 13.34788 11.11561 16.34445 -0.120174 -0.507566 -0.859681 9.58846 1.72638 0.21379 1.381417 -0.262810 1.077655 12.15704 15.59419 12.17137 -0.917595 0.345370 0.691385 4.19074 14.66310 1.45328 1.156380 1.717566 -4.384254 10.09484 5.30554 10.49536 0.398045 -0.289340 -0.178662 2.14212 10.81206 16.87325 -0.112301 -0.176948 0.015611 7.99027 12.98540 1.29608 0.625208 0.386869 0.217760 5.38409 0.92012 10.54679 0.830228 1.368787 1.113535 ----------------------------------------------------------------------------------- total drift: -0.044543 0.067755 0.013811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3079.5366727363 eV energy without entropy= -3079.4587228421 energy(sigma->0) = -3079.51068944 d Force = 0.1696164E+01[-0.852E-01, 0.348E+01] d Energy = 0.1667359E+01 0.288E-01 d Force =-0.4059546E+03[-0.415E+03,-0.397E+03] d Ewald =-0.4059712E+03 0.166E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.8282587E+01 (-0.2191417E+03) number of electron 1496.0000092 magnetization augmentation part 61.1436827 magnetization free energy = -0.308781926205E+04 energy without entropy= -0.308776123376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.6260900E+01 (-0.7328269E+01) number of electron 1496.0000079 magnetization augmentation part 61.2059654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 0.7038 free energy = -0.309408016249E+04 energy without entropy= -0.309414776842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1670918E+01 (-0.3388217E+00) number of electron 1496.0000079 magnetization augmentation part 61.1498573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7299 0.7299 0.7299 free energy = -0.309240924429E+04 energy without entropy= -0.309235263766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1291657E+00 (-0.2172028E+00) number of electron 1496.0000077 magnetization augmentation part 61.0969565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 1.2190 1.2190 0.3529 free energy = -0.309253841001E+04 energy without entropy= -0.309259822873E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 2817 total energy-change (2. order) : 0.1953594E+00 (-0.5319079E+00) number of electron 1496.0000082 magnetization augmentation part 61.1055964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 1.7574 1.1226 0.5307 0.2705 free energy = -0.309234305061E+04 energy without entropy= -0.309239128766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1949326E+00 (-0.1067580E+00) number of electron 1496.0000077 magnetization augmentation part 61.0848103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 2.0528 0.9982 0.8791 0.3065 0.3065 free energy = -0.309214811802E+04 energy without entropy= -0.309209594784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.4130799E-01 (-0.7908628E-01) number of electron 1496.0000080 magnetization augmentation part 61.0682391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.1379 1.0397 0.7963 0.5224 0.2764 0.2764 free energy = -0.309210681003E+04 energy without entropy= -0.309207577503E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3403146E-01 (-0.2040034E-01) number of electron 1496.0000079 magnetization augmentation part 61.0870899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 2.2083 1.1368 0.8778 0.8778 0.3450 0.2558 0.2558 free energy = -0.309207277857E+04 energy without entropy= -0.309202571662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 9) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1404938E-02 (-0.5817638E-02) number of electron 1496.0000079 magnetization augmentation part 61.0777331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 2.2323 1.3597 1.0584 0.6555 0.6207 0.3215 0.2612 0.2612 free energy = -0.309207137363E+04 energy without entropy= -0.309200633036E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 10) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1428206E-02 (-0.1231023E-02) number of electron 1496.0000079 magnetization augmentation part 61.0818322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 2.2251 1.7315 0.8842 0.8842 0.7973 0.3662 0.2707 0.2707 0.2509 free energy = -0.309206994542E+04 energy without entropy= -0.309201509265E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 11) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1457333E-02 (-0.4540488E-03) number of electron 1496.0000079 magnetization augmentation part 61.0813294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 2.3650 1.9122 1.0287 0.9043 0.9043 0.5726 0.3603 0.2708 0.2708 0.2535 free energy = -0.309206848809E+04 energy without entropy= -0.309200548180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3224051E-03 (-0.1580303E-03) number of electron 1496.0000079 magnetization augmentation part 61.0807006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 2.4945 1.8961 1.1230 1.1230 0.7773 0.7773 0.4832 0.3556 0.2691 0.2691 0.2532 free energy = -0.309206881050E+04 energy without entropy= -0.309201003702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1092849E-03 (-0.7169409E-04) number of electron 1496.0000079 magnetization augmentation part 61.0814112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 2.5760 1.8823 1.2088 1.2088 0.8330 0.8330 0.6191 0.4364 0.3541 0.2684 0.2684 0.2527 free energy = -0.309206870121E+04 energy without entropy= -0.309200612064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.5481322E-04 (-0.2027651E-04) number of electron 1496.0000079 magnetization augmentation part 61.0814587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 2.6324 1.9424 1.1885 1.1885 0.9445 0.9445 0.7235 0.5504 0.4119 0.3553 0.2684 0.2684 0.2528 free energy = -0.309206875603E+04 energy without entropy= -0.309200648566E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 15) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) :-0.4812467E-04 (-0.5542149E-05) number of electron 1496.0000079 magnetization augmentation part 61.0810012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.6793 2.0810 1.3398 1.3398 1.0383 0.8461 0.8461 0.7349 0.5107 0.4055 0.3550 0.2684 0.2684 0.2528 free energy = -0.309206880415E+04 energy without entropy= -0.309200676767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 16) --------------------------------------- eigenvalue-minimisations : 1683 total energy-change (2. order) :-0.5322322E-04 (-0.2260587E-05) number of electron 1496.0000079 magnetization augmentation part 61.0810467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 2.7381 2.2392 1.4103 1.4103 1.1044 0.8919 0.8919 0.7233 0.6270 0.5088 0.4011 0.3546 0.2684 0.2684 0.2528 free energy = -0.309206885737E+04 energy without entropy= -0.309200665647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 17) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.3363710E-04 (-0.1411350E-05) number of electron 1496.0000079 magnetization augmentation part 61.0811671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 2.8247 2.3759 1.7685 1.0862 1.0862 1.1404 0.8378 0.8378 0.8251 0.5439 0.2684 0.2684 0.2528 0.4761 0.3547 0.4025 free energy = -0.309206889101E+04 energy without entropy= -0.309200681458E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 18) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.2043883E-04 (-0.7219780E-06) number of electron 1496.0000079 magnetization augmentation part 61.0811225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 3.0451 2.4645 1.8688 1.2292 1.2292 1.0503 1.0503 0.8677 0.8677 0.6542 0.5538 0.2684 0.2684 0.2528 0.3547 0.4665 0.4007 free energy = -0.309206891145E+04 energy without entropy= -0.309200675709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 19) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.1451153E-04 (-0.4510445E-06) number of electron 1496.0000079 magnetization augmentation part 61.0811349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 3.3627 2.5127 1.7954 1.5789 1.2222 1.0365 1.0365 0.8887 0.8887 0.6791 0.6791 0.2684 0.2684 0.2528 0.5497 0.3547 0.4014 0.4626 free energy = -0.309206892596E+04 energy without entropy= -0.309200659855E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 20) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.6355331E-05 (-0.2175792E-06) number of electron 1496.0000079 magnetization augmentation part 61.0811349 magnetization free energy = -0.309206893232E+04 energy without entropy= -0.309200669624E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.7753 2 -54.8265 3 -54.0885 4 -54.5699 5 -54.3335 6 -54.7667 7 -56.7459 8 -57.3156 9 -56.3408 10 -54.5947 11 -54.3500 12 -53.9593 13 -53.9911 14 -53.8965 15 -54.1774 16 -54.9548 17 -54.7851 18 -55.5868 19 -54.7514 20 -54.3964 21 -54.5383 22 -53.9227 23 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0.51594 7.98110 0.340172 0.419180 0.935802 16.52470 2.58070 9.33634 0.254469 -0.237782 -0.205754 -0.33756 0.58075 10.53295 -0.031659 -0.161119 -0.587496 -0.11632 12.76145 7.75100 -0.418053 0.621505 0.131296 1.62115 14.74337 10.95086 -0.622824 0.247114 -0.182789 2.95270 15.56588 9.69767 1.337951 1.332621 0.001139 6.22504 15.39818 3.51377 -0.741888 -1.144871 -0.559544 5.54577 15.18445 5.53488 1.129921 0.606255 1.260879 1.83793 13.22811 4.70270 -0.432446 -0.127811 -0.092121 2.39836 13.53931 2.29412 1.023683 -0.563938 0.189724 15.53671 12.88338 9.94574 -0.145836 -0.751827 -0.634160 14.54879 13.49056 8.48257 -0.328109 -0.803407 0.152133 14.19153 13.90618 10.17598 -0.007744 0.213236 -0.858890 0.79887 15.90716 12.08436 0.697773 0.371245 0.797223 0.39379 14.00009 11.87158 -0.040435 1.112822 0.188671 16.45058 15.17239 12.71067 0.222210 -0.116062 0.718448 7.97916 14.92411 11.91750 0.171554 0.656702 -0.369450 3.99547 14.40486 9.51013 -1.326634 -0.572415 0.247495 4.74728 12.61479 10.86874 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0.75734 14.49358 2.18982 -0.403298 -0.221786 -0.409776 1.94211 13.41134 0.28795 -0.184017 0.243574 -0.714300 2.56914 17.03640 7.94770 -0.187777 1.716775 -0.634377 3.61182 16.38196 6.47612 -1.013220 0.556383 0.242141 3.81610 16.03608 8.20771 -0.123620 1.086358 -0.972417 2.34901 12.29709 9.24584 -0.085438 0.474848 -0.177406 1.21445 13.26107 9.77537 0.228532 -0.004072 0.275656 2.90530 13.55119 10.51100 -0.703028 -0.352767 -0.567450 6.00647 3.96088 9.17800 -0.205749 0.246207 0.005958 5.58298 1.83338 10.06933 -0.196210 0.091612 0.473469 0.04975 3.91892 16.88908 -2.320087 3.438757 1.849875 16.60697 7.64387 2.82919 0.054240 3.730362 2.102331 0.27686 11.91544 13.90897 0.126446 0.532952 -0.243733 8.65186 16.55477 9.58598 -0.166240 -0.185394 0.385739 14.37048 11.28812 12.19464 0.177346 -0.983674 -0.703999 15.23263 6.74583 11.51052 -0.218345 3.288260 -0.847666 13.62499 5.60048 5.60357 -0.049080 -0.197574 0.236956 4.35741 5.01649 4.75186 0.232750 0.440294 -0.960106 8.69297 3.08244 15.62290 -0.386906 -0.328513 0.094044 10.91830 1.18827 1.97829 0.691435 -1.249387 0.493550 14.76433 15.40803 2.59505 -0.462806 -0.102823 -0.204150 15.80844 8.70792 0.71232 0.183533 -0.754101 1.433494 6.46845 15.02690 1.54972 -0.792475 -0.013491 -0.760672 1.93683 15.56788 0.96234 -0.827669 0.129759 1.192349 1.31218 16.56873 10.21160 -0.918663 -1.675866 0.542241 5.03255 17.08417 2.76559 1.069356 -0.374671 -1.054185 3.74051 12.44017 16.14466 -1.990495 -4.465355 -0.248825 1.08372 8.69695 17.02765 1.596721 0.618215 -0.390905 14.49526 2.96644 8.13211 0.056947 -0.162390 0.869048 3.75136 13.26586 6.12892 2.164666 -3.527029 4.384112 7.13906 0.93410 11.93101 10.388663 8.223740 8.605107 4.20661 0.61387 8.78813 0.058991 -1.119124 1.578680 9.02516 13.14333 6.81252 -0.222718 0.372514 -0.205812 16.83714 13.12132 4.18468 0.032021 -0.226653 -0.153549 10.79039 6.14303 14.18404 -0.463924 0.025153 0.539810 12.04061 5.50411 12.39219 1.462553 0.780204 0.559709 12.80299 10.37938 5.72493 0.176719 0.038733 0.135822 11.30603 11.12960 7.15149 -0.003304 -0.150147 0.316666 15.69562 5.16834 13.38834 -1.447550 0.946221 -0.826911 14.19950 3.75513 11.71707 -0.052063 -1.054236 0.197103 4.51941 14.53635 12.72912 0.051114 -0.971238 -0.406213 5.71374 17.13885 13.06707 -0.663811 1.582156 -1.194273 4.60052 8.72519 11.02054 -0.034659 -0.312934 0.098101 6.48505 9.77024 11.80328 0.449616 0.872220 0.208394 5.59279 11.52565 12.18911 -0.175533 1.074432 0.512595 7.80485 11.69148 12.25378 0.230407 0.127446 0.655568 14.48933 16.75491 14.38358 0.121441 -0.111213 0.478625 17.03223 5.65688 1.40290 -0.966232 0.918166 1.360301 13.70684 17.01665 6.14161 -0.514233 0.608090 0.122925 15.22962 9.05933 12.26544 0.092037 0.138167 -1.036435 13.34384 11.11454 16.33637 -0.270590 0.158926 -0.939771 9.57903 1.71845 0.21353 0.510518 -0.673185 0.962541 12.13258 15.59490 12.16461 0.598576 -1.047602 0.449574 4.16905 14.67393 1.36213 1.291676 -1.670642 4.701931 10.09502 5.30690 10.49581 0.059874 -0.173834 0.068870 2.13437 10.81648 16.88720 0.362471 -1.367158 -1.118814 8.01359 12.98365 1.29189 0.158101 -0.381567 0.521922 5.37438 0.97443 10.59272 0.233781 -0.205880 0.922303 ----------------------------------------------------------------------------------- total drift: 0.056762 0.098872 -0.025054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3092.0689323159 eV energy without entropy= -3092.0066962397 energy(sigma->0) = -3092.04818696 d Force = 0.1212427E+02[-0.134E+01, 0.256E+02] d Energy = 0.1253226E+02-0.408E+00 d Force = 0.1039290E+04[ 0.982E+03, 0.110E+04] d Ewald = 0.1039589E+04-0.299E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -12.532260 1 .order -12.124270 -25.588996 1.340456 (g-gl).g = 0.541E+02 g.g = 0.609E+02 gl.gl = 0.978E+02 g(Force) = 0.609E+02 g(Stress)= 0.000E+00 ortho = 0.811E+00 gamma = 0.55335 trial = 0.41702 opt step = 0.39792 (harmonic = 0.39626) maximal distance =0.13506645 next E = -3092.099592 (d E = -12.56292) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) :-0.2277607E-01 (-0.4668839E+00) number of electron 1496.0000069 magnetization augmentation part 61.0714767 magnetization free energy = -0.309209170203E+04 energy without entropy= -0.309203556767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.2427335E-01 (-0.2157219E-01) number of electron 1496.0000070 magnetization augmentation part 61.0746282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2074 0.2074 free energy = -0.309211597537E+04 energy without entropy= -0.309204631198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1633074E-01 (-0.5477961E-02) number of electron 1496.0000069 magnetization augmentation part 61.0714494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4857 0.8255 0.1458 free energy = -0.309209964463E+04 energy without entropy= -0.309203788816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.4728638E-03 (-0.6845589E-03) number of electron 1496.0000070 magnetization augmentation part 61.0731865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5532 1.0782 0.1428 0.4387 free energy = -0.309210011749E+04 energy without entropy= -0.309204417033E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7938079E-03 (-0.6266460E-03) number of electron 1496.0000069 magnetization augmentation part 61.0714860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7835 1.8752 0.8746 0.1420 0.2421 free energy = -0.309209932369E+04 energy without entropy= -0.309203465708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1031708E-04 (-0.3316923E-03) number of electron 1496.0000070 magnetization augmentation part 61.0704902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7468 2.0825 0.9170 0.1420 0.3572 0.2353 free energy = -0.309209931337E+04 energy without entropy= -0.309203427493E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 7) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.3882704E-03 (-0.1788461E-03) number of electron 1496.0000070 magnetization augmentation part 61.0732038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 2.2020 0.8991 0.7009 0.1420 0.2686 0.2207 free energy = -0.309209892510E+04 energy without entropy= -0.309203655734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.5250474E-04 (-0.3931108E-04) number of electron 1496.0000070 magnetization augmentation part 61.0718280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 2.2713 0.9441 0.9441 0.4433 0.1420 0.2582 0.2167 free energy = -0.309209887259E+04 energy without entropy= -0.309203685092E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 9) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1447406E-04 (-0.9585992E-05) number of electron 1496.0000070 magnetization augmentation part 61.0719688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7833 2.3157 1.1398 1.1398 0.6626 0.3930 0.1420 0.2575 0.2164 free energy = -0.309209885812E+04 energy without entropy= -0.309203658870E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 10) --------------------------------------- eigenvalue-minimisations : 1386 total energy-change (2. order) : 0.2404326E-05 (-0.2605318E-05) number of electron 1496.0000070 magnetization augmentation part 61.0719688 magnetization free energy = -0.309209885572E+04 energy without entropy= -0.309203635983E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.7680 2 -54.8212 3 -54.0875 4 -54.5671 5 -54.3357 6 -54.7679 7 -56.7631 8 -57.2997 9 -56.3496 10 -54.6018 11 -54.3550 12 -53.9627 13 -53.9916 14 -53.9008 15 -54.1775 16 -54.9583 17 -54.7867 18 -55.5908 19 -54.7577 20 -54.3994 21 -54.5418 22 -53.9234 23 -55.5566 24 -55.2803 25 -53.7055 26 -53.4227 27 -53.9548 28 -54.0482 29 -54.2956 30 -53.9137 31 -55.1451 32 -54.1042 33 -55.5431 34 -55.1142 35 -56.3903 36 -55.7177 37 -54.4082 38 -54.1858 39 -54.3317 40 -54.0840 41 -53.3676 42 -52.9626 43 -54.0799 44 -54.8935 45 -54.9050 46 -54.7963 47 -54.6392 48 -54.6177 49 -54.9721 50 -56.9924 51 -56.8085 52 -57.8308 53 -54.3154 54 -54.0345 55 -54.1999 56 -53.8414 57 -53.6777 58 -54.0351 59 -54.7522 60 -54.5507 61 -55.3895 62 -54.1588 63 -54.1972 64 -54.3544 65 -54.3486 66 -55.6804 67 -55.4640 68 -53.9762 69 -54.1105 70 -54.0328 71 -54.0993 72 -54.2559 73 -54.3296 74 -53.5019 75 -53.4872 76 -53.0278 77 -52.9882 78 -55.4255 79 -55.0375 80 -53.5385 81 -53.6126 82 -53.6942 83 -53.3211 84 -53.7479 85 -53.5185 86 -54.8813 87 -54.1546 88 -53.5564 89 -53.6790 90 -54.7790 91 -53.8560 92 -54.8929 93 -55.9701 94 -56.0108 95 -56.4917 96 -54.4762 97 -54.0234 98 -53.9412 99 -53.8402 100 -53.9362 101 -54.3537 102 -55.2908 103 -55.7040 104 -55.4829 105 -54.3654 106 -54.0413 107 -54.3710 108 -54.1624 109 -55.6519 110 -55.1790 111 -53.8363 112 -54.0707 113 -53.5181 114 -53.2940 115 -54.6069 116 -54.5466 117 -54.5449 118 -55.0298 119 -54.6913 120 -55.3707 121 -55.3441 122 -55.1359 123 -54.0945 124 -53.4725 125 -53.4620 126 -53.8350 127 -53.1060 128 -53.0732 129 -55.3370 130 -53.8183 131 -53.7943 132 -53.8278 133 -53.7093 134 -53.7565 135 -54.1484 136 -56.1567 137 -56.5334 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215 -54.8162 216 -54.6876 217 -55.0521 218 -55.2551 219 -54.5281 220 -55.1627 221 -55.4544 222 -56.9179 223 -56.5634 224 -58.7348 225 -55.5113 226 -55.1326 227 -54.4909 228 -55.8328 229 -54.9171 230 -54.0883 231 -54.9922 232 -54.7865 233 -55.4063 234 -54.3277 235 -54.0763 236 -54.2996 237 -54.2548 238 -55.4098 239 -55.7582 240 -54.4462 241 -54.4145 242 -55.3185 243 -55.0900 244 -55.6163 245 -54.8164 246 -54.7716 247 -54.9187 248 -54.4050 249 -54.1129 250 -55.2778 251 -55.3690 252 -54.0390 253 -53.9561 254 -54.0507 255 -54.0859 256 -54.0073 257 -54.3537 258 -55.3228 259 -37.1893 260 -38.5387 261 -36.9244 262 -37.0203 263 -36.9219 264 -37.0972 265 -38.2952 266 -38.0829 267 -37.6424 268 -37.9767 269 -38.0968 270 -37.5699 271 -36.9357 272 -36.9320 273 -37.3261 274 -37.5321 275 -37.3802 276 -38.3494 277 -38.0046 278 -37.3518 279 -37.9867 280 -37.7113 281 -37.3592 282 -38.1955 283 -37.8700 284 -37.0713 285 -36.8296 286 -37.0439 287 -36.6583 288 -37.8836 289 -37.5981 290 -37.7367 291 -37.1723 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1.156696 1.83661 13.22740 4.70468 -0.374934 -0.097121 -0.133483 2.39683 13.54047 2.29645 1.002620 -0.567525 0.135576 15.53794 12.88305 9.94842 -0.164817 -0.720816 -0.659373 14.55087 13.49357 8.48429 -0.350521 -0.823936 0.122877 14.19204 13.90620 10.17869 0.001940 0.210230 -0.875162 0.79830 15.90672 12.08177 0.687503 0.369455 0.800116 0.39305 13.99864 11.87155 -0.028144 1.095274 0.183918 16.44837 15.17326 12.71106 0.304009 -0.131054 0.642550 7.97646 14.92234 11.91763 0.195625 0.669884 -0.349976 3.99533 14.40433 9.50861 -1.319922 -0.561093 0.244031 4.74706 12.61328 10.86740 -0.503332 -0.219222 -0.096046 6.41296 10.68705 15.25165 0.154631 0.027350 0.364357 6.62055 14.25957 13.20125 -0.946353 1.435831 0.389255 7.79455 15.57046 15.37530 -0.246394 0.985546 0.927919 7.09833 11.00835 0.91059 0.019718 -0.829116 0.951936 8.55395 15.04818 0.75275 0.307707 -0.253390 0.138065 8.08000 11.19374 5.51555 -0.362077 -0.180547 0.194033 7.74653 10.95308 3.02506 -0.231421 0.098674 0.072955 9.18510 15.01651 2.74192 0.000179 0.377146 -0.572991 9.60376 15.02341 5.18010 0.252105 0.526691 -0.242554 5.07879 11.39914 7.52921 0.143194 0.260606 -0.028288 7.28910 11.08045 7.73882 0.148015 0.837578 -0.978275 7.53979 15.35242 6.62847 -0.732508 -0.788874 -0.029395 5.08011 15.56073 7.04550 -0.088436 0.205512 -0.012660 0.89213 14.76787 5.80268 0.010674 -0.361994 1.914077 2.71386 11.26552 6.20756 0.060567 -0.724243 -0.455728 0.99281 10.31831 4.99104 -0.808829 0.459839 -0.066658 0.65659 9.58046 1.68877 0.272506 -0.608422 -0.187006 16.81562 10.68113 3.60283 -0.021153 -0.491751 -0.326350 0.75826 14.49381 2.19086 -0.400267 -0.202642 -0.412400 1.94279 13.41135 0.28904 -0.185529 0.247279 -0.711706 2.56589 17.03076 7.95115 -0.166003 1.747407 -0.646888 3.61229 16.37937 6.47843 -0.979882 0.578695 0.179580 3.81838 16.03445 8.21244 -0.184801 1.096787 -1.033516 2.35050 12.29687 9.24566 -0.092998 0.472267 -0.171116 1.21633 13.26246 9.77475 0.207887 -0.015869 0.278919 2.90787 13.55194 10.51035 -0.714271 -0.358007 -0.559849 6.00620 3.96161 9.17793 -0.176762 0.204788 0.006993 5.58269 1.83203 10.06863 -0.184085 0.102015 0.483360 0.04921 3.91788 16.88794 -2.221616 3.331890 1.807315 16.60666 7.64342 2.82976 -0.119122 3.405164 1.881212 0.27864 11.91513 13.90832 0.102981 0.530681 -0.235250 8.65148 16.55453 9.58556 -0.202477 -0.209294 0.379218 14.37061 11.28804 12.19429 0.174086 -0.964188 -0.684039 15.23145 6.74618 11.51047 -0.188032 3.152745 -0.811262 13.62550 5.60146 5.60360 -0.060613 -0.206843 0.234658 4.35527 5.01419 4.75396 0.269562 0.469074 -0.959734 8.69357 3.08378 15.62167 -0.293913 -0.378759 0.181967 10.91941 1.19091 1.97857 0.676046 -1.233956 0.450110 14.76536 15.40879 2.59474 -0.474105 -0.093618 -0.203035 15.80365 8.70954 0.71443 0.239333 -0.767380 1.299763 6.46939 15.02814 1.55065 -1.010207 -0.004637 -0.904886 1.93534 15.56708 0.96049 -0.520346 0.057452 1.105842 1.31168 16.56834 10.21077 -0.899875 -1.682185 0.563535 5.03461 17.08234 2.76457 0.954686 -0.295148 -0.989959 3.73993 12.43778 16.14365 -1.913296 -4.280379 -0.224149 1.08285 8.69718 17.02622 1.590443 0.620605 -0.382774 14.49545 2.96676 8.13048 0.060611 -0.205095 0.881488 3.74687 13.26781 6.13120 2.271386 -3.496521 4.425024 7.13884 0.93485 11.93257 9.475137 7.443893 7.742833 4.20713 0.61222 8.78831 -0.004085 -1.046980 1.436762 9.02421 13.14205 6.81369 -0.232389 0.380542 -0.223288 16.83739 13.12187 4.18568 0.037084 -0.227476 -0.158737 10.79172 6.14250 14.18248 -0.465628 0.030509 0.543431 12.03991 5.50504 12.39353 1.451078 0.783412 0.528552 12.80223 10.37932 5.72445 0.187351 0.041053 0.145547 11.30613 11.12992 7.15059 0.002815 -0.148913 0.323776 15.69803 5.16599 13.39087 -1.456590 0.958581 -0.827878 14.19862 3.75749 11.71909 -0.051293 -1.050611 0.189601 4.52152 14.53910 12.73028 0.039248 -0.983432 -0.409666 5.71380 17.13863 13.06641 -0.630293 1.507877 -1.137963 4.60103 8.72726 11.01924 -0.028216 -0.322565 0.114461 6.48604 9.77267 11.80244 0.409100 0.743460 0.219843 5.59161 11.52313 12.19052 -0.180851 1.137665 0.501909 7.80297 11.69175 12.25205 0.248517 0.129755 0.658816 14.48884 16.75322 14.38146 0.126961 -0.029731 0.474867 17.03235 5.65673 1.40148 -0.939500 0.896194 1.353802 13.70670 17.01706 6.14073 -0.468791 0.568554 0.134477 15.22719 9.05851 12.26531 0.126748 0.144152 -0.980448 13.34403 11.11459 16.33674 -0.262313 0.127728 -0.933942 9.57947 1.71881 0.21354 0.550172 -0.650219 0.963358 12.13370 15.59487 12.16492 0.523892 -0.979089 0.461006 4.17005 14.67343 1.36630 1.285383 -1.530833 4.369172 10.09501 5.30684 10.49579 0.077263 -0.179910 0.056403 2.13472 10.81628 16.88656 0.344870 -1.308816 -1.069541 8.01252 12.98373 1.29208 0.179565 -0.345849 0.506341 5.37482 0.97194 10.59061 0.277660 -0.152126 0.935662 ----------------------------------------------------------------------------------- total drift: 0.055104 0.113191 -0.013362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3092.0988557161 eV energy without entropy= -3092.0363598308 energy(sigma->0) = -3092.07802375 d Force = 0.2992041E-01[-0.156E-02, 0.614E-01] d Energy = 0.2992340E-01-0.299E-05 d Force =-0.4508429E+02[-0.452E+02,-0.450E+02] d Ewald =-0.4508434E+02 0.521E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6771089E+01 (-0.1491614E+03) number of electron 1496.0000130 magnetization augmentation part 61.1386088 magnetization free energy = -0.309886994740E+04 energy without entropy= -0.309881657786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4611759E+01 (-0.5114507E+01) number of electron 1496.0000132 magnetization augmentation part 61.2447058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6553 0.6553 free energy = -0.310348170652E+04 energy without entropy= -0.310351034423E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1151613E+01 (-0.3074811E+00) number of electron 1496.0000129 magnetization augmentation part 61.2020274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 0.7800 0.5219 free energy = -0.310233009333E+04 energy without entropy= -0.310226872790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.4440755E-01 (-0.1406781E+00) number of electron 1496.0000134 magnetization augmentation part 61.1288244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 1.0811 1.0811 0.2938 free energy = -0.310237450088E+04 energy without entropy= -0.310240003078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 5) --------------------------------------- eigenvalue-minimisations : 2763 total energy-change (2. order) : 0.1085150E+00 (-0.4115100E+00) number of electron 1496.0000129 magnetization augmentation part 61.1457316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8534 1.6599 1.0612 0.4630 0.2296 free energy = -0.310226598587E+04 energy without entropy= -0.310223109325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 6) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1383281E+00 (-0.8591939E-01) number of electron 1496.0000129 magnetization augmentation part 61.1308999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 1.9908 1.0376 0.6217 0.3189 0.2440 free energy = -0.310212765774E+04 energy without entropy= -0.310204259384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 7) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.5136090E-01 (-0.6126859E-01) number of electron 1496.0000131 magnetization augmentation part 61.1441796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 2.1766 0.9954 0.8593 0.4404 0.2347 0.2579 free energy = -0.310207629684E+04 energy without entropy= -0.310201231972E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 8) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1724957E-01 (-0.2448649E-01) number of electron 1496.0000131 magnetization augmentation part 61.1235881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8049 2.2292 1.0421 0.8279 0.6735 0.3681 0.2729 0.2209 free energy = -0.310205904727E+04 energy without entropy= -0.310197541544E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 9) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.3825774E-02 (-0.3070616E-02) number of electron 1496.0000131 magnetization augmentation part 61.1206050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7968 2.2488 1.1002 1.1002 0.6920 0.4321 0.3050 0.2784 0.2177 free energy = -0.310205522149E+04 energy without entropy= -0.310197238809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1765194E-02 (-0.1426761E-02) number of electron 1496.0000131 magnetization augmentation part 61.1273623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 2.2590 1.4305 1.0231 0.7436 0.5468 0.3945 0.2730 0.2525 0.2167 free energy = -0.310205345630E+04 energy without entropy= -0.310196805709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1052247E-02 (-0.4261487E-03) number of electron 1496.0000131 magnetization augmentation part 61.1253470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 2.3270 1.7812 0.9910 0.8155 0.8155 0.4573 0.3653 0.2798 0.2168 0.2441 free energy = -0.310205240405E+04 energy without entropy= -0.310196551126E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2319094E-03 (-0.1800954E-03) number of electron 1496.0000131 magnetization augmentation part 61.1253699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 2.4519 1.9444 0.9832 0.9832 0.8195 0.5749 0.3812 0.3812 0.2743 0.2162 0.2438 free energy = -0.310205217214E+04 energy without entropy= -0.310196900761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 13) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.2242506E-03 (-0.6903534E-04) number of electron 1496.0000131 magnetization augmentation part 61.1259926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 2.5228 1.9692 1.1367 1.1367 0.7427 0.7427 0.4849 0.3701 0.3701 0.2741 0.2161 0.2431 free energy = -0.310205194789E+04 energy without entropy= -0.310196844817E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 14) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.6667532E-04 (-0.6155960E-04) number of electron 1496.0000131 magnetization augmentation part 61.1260777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 2.5848 1.9513 1.1692 1.1692 0.8832 0.7408 0.7408 0.4669 0.3731 0.3530 0.2748 0.2162 0.2429 free energy = -0.310205188122E+04 energy without entropy= -0.310196733865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 15) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.4473561E-04 (-0.4078914E-04) number of electron 1496.0000131 magnetization augmentation part 61.1256881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 2.6046 2.0085 1.5990 1.2893 0.9189 0.9189 0.6977 0.6977 0.4497 0.3827 0.3455 0.2752 0.2162 0.2428 free energy = -0.310205183648E+04 energy without entropy= -0.310196859993E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 16) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.1805302E-04 (-0.1544019E-04) number of electron 1496.0000131 magnetization augmentation part 61.1257169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.6111 2.4725 1.8062 1.0935 0.9386 0.9107 0.9107 0.6972 0.5541 0.4344 0.3861 0.3429 0.2752 0.2162 0.2428 free energy = -0.310205181843E+04 energy without entropy= -0.310196720687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 17) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1131710E-04 (-0.7731089E-05) number of electron 1496.0000131 magnetization augmentation part 61.1257231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 2.8331 2.5552 1.6750 1.1754 1.1358 1.1358 0.7768 0.7768 0.6133 0.4909 0.4337 0.3851 0.3433 0.2162 0.2428 0.2752 free energy = -0.310205182975E+04 energy without entropy= -0.310196773678E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 18) --------------------------------------- eigenvalue-minimisations : 1665 total energy-change (2. order) :-0.9982759E-05 (-0.1824832E-05) number of electron 1496.0000131 magnetization augmentation part 61.1257231 magnetization free energy = -0.310205183973E+04 energy without entropy= -0.310196768792E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.8679 2 -54.8833 3 -54.0930 4 -54.5713 5 -54.3247 6 -54.7670 7 -56.6232 8 -57.0874 9 -56.2835 10 -54.5340 11 -54.3160 12 -53.9243 13 -53.9895 14 -53.8137 15 -54.1735 16 -54.9365 17 -54.7869 18 -55.6023 19 -54.7090 20 -54.3919 21 -54.5646 22 -53.9970 23 -55.5936 24 -55.2689 25 -53.6642 26 -53.3507 27 -53.9594 28 -53.9900 29 -54.2653 30 -53.8220 31 -55.1244 32 -53.9895 33 -55.4135 34 -54.9474 35 -56.4157 36 -55.4904 37 -54.2014 38 -53.9723 39 -54.0775 40 -53.8336 41 -53.3582 42 -52.9325 43 -53.8456 44 -54.9600 45 -54.9717 46 -54.8539 47 -54.7050 48 -54.6767 49 -55.0381 50 -57.1880 51 -57.0158 52 -57.9038 53 -54.3529 54 -54.0890 55 -54.2424 56 -53.8761 57 -53.7132 58 -54.0658 59 -54.7823 60 -54.5883 61 -55.4231 62 -54.2079 63 -54.2241 64 -54.3991 65 -54.3643 66 -55.7175 67 -55.5056 68 -54.0295 69 -54.1622 70 -54.0568 71 -54.1240 72 -54.2971 73 -54.3798 74 -53.5860 75 -53.3234 76 -52.8865 77 -52.9180 78 -55.3117 79 -54.9839 80 -53.4651 81 -53.5495 82 -53.6155 83 -53.2290 84 -53.7714 85 -53.5765 86 -54.8267 87 -54.1885 88 -53.6228 89 -53.7047 90 -54.8763 91 -53.8523 92 -54.8710 93 -56.2062 94 -56.0924 95 -56.5548 96 -54.5373 97 -54.0060 98 -53.9228 99 -53.9203 100 -54.0945 101 -54.4095 102 -55.2533 103 -55.6953 104 -55.5369 105 -54.4253 106 -54.0997 107 -54.4394 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8.01756 0.227352 0.352751 0.800576 16.52132 2.57584 9.32521 0.434551 -0.015659 -0.150817 -0.35338 0.58590 10.54089 0.085902 -0.144152 -0.441274 -0.14502 12.76503 7.74950 -0.313734 0.985519 0.231763 1.59807 14.72954 10.95075 -0.644937 0.529156 -0.872081 2.95497 15.62166 9.69733 1.080354 0.844323 -0.383539 6.23849 15.36980 3.46925 -1.444328 -1.391761 -0.187157 5.54771 15.18914 5.50651 0.910692 0.480997 1.359656 1.85062 13.23627 4.67465 -0.800023 -0.350387 0.338270 2.43167 13.51657 2.26482 0.955151 -0.507312 0.699547 15.51829 12.87837 9.90158 -0.127035 -0.804446 -0.477074 14.51655 13.43982 8.46130 -0.156887 -0.505492 0.152744 14.18469 13.90865 10.12852 -0.273843 0.308596 -0.498803 0.81541 15.91780 12.12920 0.601634 0.134167 0.787392 0.40328 14.03369 11.87449 -0.181487 1.104875 0.143435 16.48395 15.15907 12.71386 -1.062849 0.037270 1.967059 8.01751 14.95645 11.91118 0.141466 0.497061 -0.426221 3.98020 14.40450 9.53345 -1.090539 -0.671148 0.656454 4.74363 12.63204 10.88534 -0.039442 0.581132 -0.098944 6.42724 10.67464 15.27831 0.098414 0.235030 0.259369 6.56986 14.29199 13.22337 -0.834077 1.172679 0.564684 7.78372 15.59158 15.42668 -0.398840 -0.013143 0.754653 7.10217 10.98398 0.94544 0.176893 -0.078498 0.632938 8.57075 15.02830 0.76615 0.223069 -0.294386 -0.041991 8.06138 11.19979 5.52074 -0.235598 0.028289 0.078511 7.73689 10.95364 3.02510 -0.163835 0.312401 0.209561 9.18532 15.03094 2.72014 -0.085134 0.080340 -0.351688 9.61044 15.03839 5.16548 0.239598 0.505300 -0.218948 5.10365 11.39448 7.49709 -0.207256 -0.392117 0.113060 7.30877 11.11310 7.69938 0.273423 0.394894 -0.819112 7.53612 15.34365 6.61493 -0.661665 -0.730817 -0.093470 5.08965 15.56146 7.04391 -0.420181 0.958951 -0.236678 0.87609 14.76612 5.88655 -0.229206 -0.287825 1.124228 2.68050 11.24343 6.16753 0.305447 -0.695417 -0.228320 0.95989 10.29621 4.96577 -0.657382 0.554221 0.049918 0.66549 9.55758 1.67999 0.231824 -0.830910 -0.105051 16.81475 10.66075 3.58762 -0.205245 -0.582381 -0.088944 0.73994 14.48786 2.17059 -0.413356 -0.362371 -0.355086 1.93061 13.41444 0.26412 -0.388021 0.028390 -0.504415 2.61008 17.13409 7.89353 0.310603 -0.145472 -1.273820 3.59286 16.42390 6.44776 -0.953705 0.163918 0.423981 3.78341 16.07211 8.13140 1.433417 0.617053 0.511853 2.32806 12.30624 9.24602 0.015138 0.338172 -0.157385 1.19214 13.24242 9.78719 0.549422 0.233324 0.180340 2.86196 13.53651 10.51236 -0.406601 -0.223939 -0.468139 6.00776 3.95383 9.17897 -0.385872 0.523895 -0.036156 5.58448 1.85263 10.08488 0.054532 0.254209 0.596213 0.02804 3.97600 16.92780 -1.923404 2.615535 1.316179 16.60956 7.69419 2.84597 -2.122112 -0.276248 -0.155579 0.25460 11.92637 13.91466 0.314321 0.372874 -0.243037 8.65426 16.55525 9.59659 0.089220 -0.001308 0.483486 14.37111 11.27655 12.19037 -0.110382 1.139411 0.399725 15.24588 6.78211 11.50065 0.460165 0.634421 -0.395145 13.61744 5.58473 5.60618 0.067765 -0.082926 0.265245 4.38932 5.05304 4.71143 0.300731 0.086198 -0.677964 8.68114 3.05963 15.64160 -3.129548 0.903883 -2.016587 10.91232 1.13715 1.98034 0.816781 -0.933759 0.001618 14.74448 15.39681 2.59650 -0.148130 -0.356297 -0.013732 15.87514 8.67631 0.70120 -0.119039 -0.341240 -0.307258 6.44288 15.01036 1.52566 3.358821 -0.284731 1.713106 1.94987 15.57928 1.00134 -3.289007 0.772826 1.844612 1.30704 16.55201 10.22984 -1.322822 -0.659139 -0.023328 5.01760 17.10463 2.76635 2.082779 -1.773250 -1.636077 3.72338 12.41629 16.15515 -1.296586 -2.854312 -0.105798 1.11597 8.70208 17.04165 -0.802151 -1.829914 1.527817 14.49357 2.95950 8.16527 -0.051770 0.442250 0.443135 3.84048 13.19449 6.15621 -1.829060 -1.001771 -2.134567 7.26522 1.02088 12.01107 -2.531684 -1.789574 -3.094105 4.19959 0.62228 8.80436 0.458110 -1.028010 2.429889 9.03467 13.16536 6.79406 -0.217372 0.258336 0.195676 16.83434 13.11104 4.16928 0.044337 -0.362287 0.111730 10.76656 6.15049 14.21177 -0.457409 0.094173 0.405406 12.06878 5.50190 12.38126 1.582503 0.777358 0.866490 12.81555 10.38072 5.73317 0.016726 -0.027905 -0.018964 11.30482 11.12336 7.16761 -0.112498 -0.180055 0.192263 15.64472 5.21209 13.34406 -1.091278 0.672524 -1.041581 14.21048 3.71013 11.69270 -0.050280 -1.071164 0.277092 4.49187 14.48709 12.70844 0.291908 -0.805905 -0.487783 5.70480 17.16132 13.06104 -0.463236 1.497315 -1.076744 4.59342 8.69350 11.03935 -0.145782 -0.269848 -0.048859 6.47727 9.74750 11.81730 0.189048 1.525364 0.264858 5.60610 11.57392 12.17689 -0.087459 -0.013500 0.510362 7.83303 11.68955 12.28533 0.217393 -0.127926 0.415117 14.49747 16.77699 14.41782 -0.130973 -1.317933 0.643356 17.01832 5.67055 1.43939 -1.772338 1.091811 1.009541 13.70269 17.01862 6.15509 -0.901697 0.727292 -0.010569 15.26365 9.07214 12.25446 0.079631 0.275145 -0.571560 13.33798 11.11555 16.31931 -0.125763 0.480028 -0.516726 9.58045 1.70517 0.22589 -1.082447 -0.901566 0.482320 12.12450 15.58260 12.16649 -0.398228 -0.363488 0.366125 4.17256 14.66062 1.36347 1.147551 -1.567446 4.412406 10.09614 5.30539 10.49682 -0.070817 0.002255 0.144889 2.13413 10.80215 16.88177 0.107961 -0.740293 -0.474156 8.03012 12.97809 1.29592 -0.169774 -0.626152 0.243881 5.37208 1.00550 10.63284 0.257868 -0.506492 0.761362 ----------------------------------------------------------------------------------- total drift: 0.010434 0.111786 0.005518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3102.0518397278 eV energy without entropy= -3101.9676879152 energy(sigma->0) = -3102.02378912 d Force = 0.1047296E+02[ 0.341E+01, 0.175E+02] d Energy = 0.9952984E+01 0.520E+00 d Force = 0.8281633E+03[ 0.797E+03, 0.859E+03] d Ewald = 0.8272819E+03 0.881E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -9.952984 1 .order -10.472963 -17.540376 -3.405549 (g-gl).g = 0.617E+02 g.g = 0.650E+02 gl.gl = 0.609E+02 g(Force) = 0.650E+02 g(Stress)= 0.000E+00 ortho = 0.815E-01 gamma = 1.01247 trial = 0.26956 opt step = 0.36185 (harmonic = 0.33450) maximal distance =0.16965603 next E = -3102.613961 (d E = -10.51511) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.1905672E+00 (-0.1754015E+02) number of electron 1496.0000130 magnetization augmentation part 61.1594402 magnetization free energy = -0.310224239698E+04 energy without entropy= -0.310214781723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.5626567E+00 (-0.5599808E+00) number of electron 1496.0000138 magnetization augmentation part 61.1727890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4130 0.4130 free energy = -0.310280505367E+04 energy without entropy= -0.310285554984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1568875E+00 (-0.3068734E+00) number of electron 1496.0000133 magnetization augmentation part 61.1797961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4940 0.7852 0.2028 free energy = -0.310264816613E+04 energy without entropy= -0.310260216691E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.7977573E-01 (-0.6548792E-01) number of electron 1496.0000133 magnetization augmentation part 61.1567315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 1.0694 0.5118 0.1810 free energy = -0.310256839040E+04 energy without entropy= -0.310248288362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1512238E-01 (-0.2570465E-01) number of electron 1496.0000135 magnetization augmentation part 61.1631749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 1.6637 0.8360 0.3215 0.1756 free energy = -0.310255326802E+04 energy without entropy= -0.310247454116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 6) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.6158872E-03 (-0.1402657E-01) number of electron 1496.0000134 magnetization augmentation part 61.1561615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 2.1267 0.9539 0.4388 0.1751 0.2605 free energy = -0.310255265213E+04 energy without entropy= -0.310246096667E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1235824E-01 (-0.4807523E-02) number of electron 1496.0000134 magnetization augmentation part 61.1597484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 2.2154 0.8555 0.8555 0.4131 0.1751 0.2538 free energy = -0.310254029390E+04 energy without entropy= -0.310245370184E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 8) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1098722E-02 (-0.1172390E-02) number of electron 1496.0000133 magnetization augmentation part 61.1600998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 2.2293 0.9365 0.9365 0.4232 0.1752 0.2811 0.2467 free energy = -0.310254139262E+04 energy without entropy= -0.310244956783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 9) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1260478E-02 (-0.5050185E-03) number of electron 1496.0000134 magnetization augmentation part 61.1575996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 2.2407 1.1851 1.1851 0.6345 0.4245 0.1752 0.2604 0.2351 free energy = -0.310254013214E+04 energy without entropy= -0.310244959521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 10) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.4469957E-04 (-0.9229216E-04) number of electron 1496.0000134 magnetization augmentation part 61.1588788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8004 2.2762 1.3039 1.3039 0.6653 0.5682 0.4221 0.1752 0.2585 0.2305 free energy = -0.310254008744E+04 energy without entropy= -0.310245179775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3978788E-04 (-0.3455413E-04) number of electron 1496.0000134 magnetization augmentation part 61.1582957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 2.3828 1.5772 1.1082 1.1082 0.7426 0.4324 0.4079 0.1752 0.2590 0.2311 free energy = -0.310254004765E+04 energy without entropy= -0.310244978336E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 12) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.8338247E-07 (-0.9831476E-05) number of electron 1496.0000134 magnetization augmentation part 61.1582957 magnetization free energy = -0.310254004757E+04 energy without entropy= -0.310245042973E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.8835 2 -54.8716 3 -54.0883 4 -54.5540 5 -54.3157 6 -54.7641 7 -56.5522 8 -57.0060 9 -56.2570 10 -54.5093 11 -54.2999 12 -53.9067 13 -53.9890 14 -53.7861 15 -54.1676 16 -54.9244 17 -54.7820 18 -55.6032 19 -54.6927 20 -54.3912 21 -54.5696 22 -54.0164 23 -55.6042 24 -55.2732 25 -53.6584 26 -53.3346 27 -53.9656 28 -53.9791 29 -54.2663 30 -53.8238 31 -55.1283 32 -53.9557 33 -55.3654 34 -54.8978 35 -56.4339 36 -55.4351 37 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196 -55.2733 197 -54.1870 198 -54.0366 199 -53.8263 200 -54.5481 201 -55.0800 202 -54.9945 203 -54.5528 204 -54.9712 205 -55.5040 206 -55.3024 207 -54.8301 208 -55.6949 209 -54.0130 210 -54.1562 211 -54.0388 212 -53.6556 213 -53.6833 214 -54.4539 215 -54.9108 216 -54.3969 217 -54.9506 218 -55.2364 219 -54.3908 220 -55.1926 221 -55.4991 222 -56.4796 223 -56.3402 224 -58.7644 225 -55.5507 226 -55.0861 227 -54.4605 228 -55.7195 229 -54.7828 230 -54.0533 231 -55.0061 232 -54.7569 233 -55.4329 234 -54.3676 235 -54.1448 236 -54.3400 237 -54.2985 238 -55.4556 239 -55.7755 240 -54.4855 241 -54.5753 242 -55.4188 243 -55.1661 244 -56.3890 245 -54.9173 246 -54.7793 247 -54.9226 248 -54.5563 249 -54.1737 250 -55.2665 251 -55.3746 252 -54.0095 253 -53.9215 254 -54.0739 255 -54.1166 256 -53.6273 257 -54.2838 258 -55.2664 259 -37.6899 260 -38.0450 261 -37.0789 262 -36.8272 263 -37.1417 264 -36.9679 265 -38.2443 266 -37.8436 267 -37.6637 268 -37.9032 269 -37.9292 270 -37.6568 271 -36.8074 272 -36.8635 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-0.348947 0.684471 7.10348 10.97564 0.95738 0.222260 0.160310 0.524077 8.57650 15.02149 0.77074 0.195842 -0.308818 -0.105821 8.05500 11.20186 5.52252 -0.188570 0.100849 0.037912 7.73359 10.95384 3.02511 -0.140497 0.383698 0.255038 9.18540 15.03588 2.71269 -0.111513 -0.017270 -0.277632 9.61273 15.04352 5.16047 0.235421 0.497566 -0.210965 5.11216 11.39288 7.48609 -0.324721 -0.613027 0.142317 7.31550 11.12428 7.68587 0.321216 0.242936 -0.770525 7.53487 15.34065 6.61029 -0.642440 -0.726023 -0.091650 5.09292 15.56172 7.04336 -0.538885 1.250307 -0.318686 0.87060 14.76552 5.91526 -0.332909 -0.250157 0.819110 2.66908 11.23587 6.15383 0.386217 -0.679699 -0.162327 0.94862 10.28864 4.95712 -0.603978 0.584276 0.095508 0.66853 9.54974 1.67699 0.215170 -0.909790 -0.075032 16.81445 10.65377 3.58241 -0.269966 -0.616641 -0.005982 0.73367 14.48583 2.16365 -0.419017 -0.414827 -0.336112 1.92644 13.41550 0.25559 -0.453785 -0.040102 -0.435918 2.62521 17.16946 7.87381 0.436714 -0.780758 -1.391570 3.58621 16.43915 6.43726 -0.942833 0.017051 0.525980 3.77144 16.08501 8.10365 2.370912 0.390744 1.400642 2.32038 12.30945 9.24614 0.046281 0.288678 -0.152019 1.18386 13.23556 9.79145 0.662007 0.307809 0.148833 2.84624 13.53123 10.51304 -0.298174 -0.178563 -0.434775 6.00829 3.95116 9.17933 -0.459371 0.628430 -0.048601 5.58509 1.85969 10.09044 0.117824 0.289425 0.629419 0.02080 3.99589 16.94145 -1.791651 2.345383 1.151039 16.61055 7.71158 2.85152 -2.639924 -1.223775 -0.626010 0.24637 11.93022 13.91683 0.391837 0.319650 -0.253103 8.65522 16.55549 9.60036 0.179088 0.102473 0.515273 14.37128 11.27261 12.18903 -0.255257 2.068259 0.873864 15.25082 6.79441 11.49728 0.738050 -0.554328 -0.184457 13.61468 5.57901 5.60707 0.111368 -0.042124 0.275487 4.40098 5.06633 4.69687 0.286195 -0.065248 -0.574434 8.67689 3.05135 15.64843 -4.413025 1.491879 -2.991696 10.90989 1.11874 1.98094 0.857513 -0.838622 -0.158119 14.73733 15.39271 2.59710 -0.036040 -0.456826 0.050228 15.89962 8.66493 0.69667 -0.245594 -0.194676 -0.823421 6.43380 15.00427 1.51711 5.356379 -0.488177 2.855727 1.95485 15.58345 1.01532 -4.373800 1.089431 2.181829 1.30546 16.54642 10.23636 -1.454016 -0.306649 -0.206816 5.01178 17.11226 2.76695 2.599294 -2.321731 -1.931818 3.71772 12.40893 16.15909 -1.036538 -2.258658 -0.054520 1.12731 8.70376 17.04693 -1.847625 -2.930013 2.361947 14.49293 2.95702 8.17719 -0.103803 0.686505 0.301572 3.87253 13.16938 6.16477 -3.553165 -0.888427 -4.080929 7.30849 1.05034 12.03794 -3.770616 -2.403258 -3.799565 4.19701 0.62573 8.80985 0.578047 -1.012587 2.688503 9.03825 13.17334 6.78734 -0.217749 0.216027 0.343681 16.83329 13.10734 4.16366 0.049627 -0.409967 0.200736 10.75794 6.15323 14.22180 -0.466385 0.117006 0.358822 12.07867 5.50082 12.37706 1.638336 0.772439 0.967404 12.82010 10.38120 5.73616 -0.040475 -0.050694 -0.080888 11.30437 11.12111 7.17344 -0.161037 -0.186002 0.143900 15.62647 5.22787 13.32804 -0.919558 0.574589 -1.122742 14.21454 3.69392 11.68367 -0.049219 -1.078994 0.307763 4.48172 14.46929 12.70096 0.399606 -0.747271 -0.530873 5.70172 17.16909 13.05921 -0.370379 1.550693 -1.100624 4.59081 8.68194 11.04623 -0.178385 -0.253622 -0.103396 6.47426 9.73888 11.82238 0.131781 1.773043 0.268695 5.61106 11.59130 12.17222 -0.072106 -0.404434 0.523063 7.84333 11.68880 12.29673 0.208504 -0.219803 0.328056 14.50043 16.78513 14.43027 -0.239474 -1.791902 0.716073 17.01352 5.67529 1.45237 -2.052957 1.165688 0.905393 13.70131 17.01916 6.16001 -1.053317 0.782188 -0.059376 15.27613 9.07680 12.25074 0.063013 0.323179 -0.425370 13.33591 11.11587 16.31334 -0.081342 0.601487 -0.371624 9.58079 1.70050 0.23012 -1.672309 -1.015908 0.348185 12.12135 15.57840 12.16703 -0.712745 -0.166651 0.332825 4.17343 14.65623 1.36250 1.093480 -1.590528 4.436649 10.09653 5.30489 10.49717 -0.124392 0.070839 0.171351 2.13393 10.79731 16.88014 0.031255 -0.536193 -0.279382 8.03614 12.97616 1.29723 -0.289908 -0.725883 0.157211 5.37114 1.01699 10.64730 0.026315 -0.512807 0.545383 ----------------------------------------------------------------------------------- total drift: 0.009309 0.118816 0.027481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3102.5400475716 eV energy without entropy= -3102.4504297328 energy(sigma->0) = -3102.51017496 d Force = 0.4926830E+00[-0.181E+00, 0.117E+01] d Energy = 0.4882078E+00 0.448E-02 d Force = 0.2697796E+03[ 0.267E+03, 0.273E+03] d Ewald = 0.2697574E+03 0.222E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6562448E+01 (-0.1550137E+03) number of electron 1496.0000062 magnetization augmentation part 61.1379587 magnetization free energy = -0.310910249577E+04 energy without entropy= -0.310901518819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3624429E+01 (-0.4605706E+01) number of electron 1496.0000060 magnetization augmentation part 61.1655126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7377 0.7377 free energy = -0.311272692430E+04 energy without entropy= -0.311271837837E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1158619E+00 (-0.3888467E+00) number of electron 1496.0000062 magnetization augmentation part 61.1208015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 0.7550 0.4964 free energy = -0.311284278620E+04 energy without entropy= -0.311285564933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.6012918E+00 (-0.1778868E+00) number of electron 1496.0000063 magnetization augmentation part 61.0985184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 1.1650 1.1650 0.3010 free energy = -0.311224149438E+04 energy without entropy= -0.311217544410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.7761077E-01 (-0.1741238E+00) number of electron 1496.0000058 magnetization augmentation part 61.0466249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 1.7989 1.0895 0.4173 0.2736 free energy = -0.311231910515E+04 energy without entropy= -0.311225287681E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 6) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1386114E+00 (-0.6830722E-01) number of electron 1496.0000062 magnetization augmentation part 61.0895504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 2.0816 1.0752 0.5170 0.3829 0.2522 free energy = -0.311218049375E+04 energy without entropy= -0.311214897863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4408237E-01 (-0.1955922E-01) number of electron 1496.0000062 magnetization augmentation part 61.0744083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 2.2309 0.9815 0.8149 0.4896 0.2855 0.2637 free energy = -0.311213641138E+04 energy without entropy= -0.311204619550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 8) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2997160E-02 (-0.1052755E-01) number of electron 1496.0000062 magnetization augmentation part 61.0659649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 2.2644 1.0105 1.0105 0.4496 0.4496 0.2563 0.2563 free energy = -0.311213341422E+04 energy without entropy= -0.311204851890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 9) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.4325090E-02 (-0.5398932E-02) number of electron 1496.0000062 magnetization augmentation part 61.0714671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 2.2705 1.1285 1.1285 0.4973 0.4973 0.3416 0.2432 0.2432 free energy = -0.311212908913E+04 energy without entropy= -0.311203645560E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.3551499E-03 (-0.2743520E-02) number of electron 1496.0000062 magnetization augmentation part 61.0701742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7861 2.2546 1.2676 1.2676 0.6474 0.5019 0.4117 0.2598 0.2598 0.2043 free energy = -0.311212873398E+04 energy without entropy= -0.311204294561E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 11) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1713235E-02 (-0.1021657E-02) number of electron 1496.0000062 magnetization augmentation part 61.0721269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8272 2.2635 1.6952 1.0259 1.0259 0.6826 0.4859 0.3801 0.2591 0.2591 0.1945 free energy = -0.311212702075E+04 energy without entropy= -0.311203566881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1269776E-03 (-0.1475645E-03) number of electron 1496.0000062 magnetization augmentation part 61.0712212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 2.4613 1.8480 1.1027 1.1027 0.8081 0.5192 0.5192 0.3725 0.2593 0.2593 0.1940 free energy = -0.311212714772E+04 energy without entropy= -0.311203593334E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 13) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1122658E-03 (-0.7372647E-04) number of electron 1496.0000062 magnetization augmentation part 61.0723269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8452 2.5470 1.8808 1.1075 1.1075 0.8261 0.6508 0.4713 0.4713 0.3675 0.2594 0.2594 0.1939 free energy = -0.311212725999E+04 energy without entropy= -0.311203707407E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 14) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.3554940E-04 (-0.2452734E-04) number of electron 1496.0000062 magnetization augmentation part 61.0722605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 2.5926 1.9585 1.1017 1.1017 0.9869 0.9869 0.5306 0.5306 0.3850 0.3660 0.2593 0.2593 0.1940 free energy = -0.311212729554E+04 energy without entropy= -0.311203639496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 15) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.7367191E-04 (-0.7020917E-05) number of electron 1496.0000062 magnetization augmentation part 61.0717659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 2.6110 2.0130 1.2715 1.2715 0.9863 0.9863 0.5853 0.5853 0.4778 0.3960 0.3632 0.2593 0.2593 0.1940 free energy = -0.311212736921E+04 energy without entropy= -0.311203638463E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 16) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) :-0.6468483E-04 (-0.3320418E-05) number of electron 1496.0000062 magnetization augmentation part 61.0717927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 2.6228 2.0972 1.6612 1.2123 0.9042 0.9042 0.9371 0.5417 0.5417 0.1940 0.2593 0.2593 0.4621 0.3787 0.3586 free energy = -0.311212743390E+04 energy without entropy= -0.311203673464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 17) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.5239683E-04 (-0.1192135E-05) number of electron 1496.0000062 magnetization augmentation part 61.0719057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 2.7387 2.4028 1.7431 1.2493 1.0167 1.0167 0.8967 0.8033 0.5418 0.5318 0.1940 0.2593 0.2593 0.4331 0.3601 0.3817 free energy = -0.311212748629E+04 energy without entropy= -0.311203655918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 18) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.3920335E-04 (-0.1182048E-05) number of electron 1496.0000062 magnetization augmentation part 61.0717991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 3.0655 2.5247 1.5220 1.5220 1.0700 1.0700 0.8962 0.8962 0.1940 0.2593 0.2593 0.6030 0.5497 0.5121 0.4308 0.3599 0.3805 free energy = -0.311212752550E+04 energy without entropy= -0.311203671988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 19) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.2232051E-04 (-0.5269397E-06) number of electron 1496.0000062 magnetization augmentation part 61.0718494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 3.5358 2.5141 1.7439 1.7439 1.1543 0.9919 0.9919 0.9162 0.8051 0.6343 0.5216 0.5216 0.1940 0.2593 0.2593 0.4263 0.3599 0.3807 free energy = -0.311212754782E+04 energy without entropy= -0.311203669007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 20) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) :-0.1267635E-04 (-0.2634292E-06) number of electron 1496.0000062 magnetization augmentation part 61.0718442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 3.9662 2.5197 2.0589 1.5145 1.5145 1.0724 1.0724 0.9754 0.8315 0.8315 0.5686 0.5686 0.1940 0.2593 0.2593 0.4979 0.4288 0.3601 0.3801 free energy = -0.311212756049E+04 energy without entropy= -0.311203666715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 21) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.5960959E-05 (-0.2089455E-06) number of electron 1496.0000062 magnetization augmentation part 61.0718442 magnetization free energy = -0.311212756645E+04 energy without entropy= -0.311203672209E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.8298 2 -54.8353 3 -54.1232 4 -54.4663 5 -54.2530 6 -54.7257 7 -56.6775 8 -56.8653 9 -56.2691 10 -54.4182 11 -54.3028 12 -53.9008 13 -53.9429 14 -53.6772 15 -54.1603 16 -54.9144 17 -54.8007 18 -55.6061 19 -54.6441 20 -54.3588 21 -54.5446 22 -54.0218 23 -55.6126 24 -55.3118 25 -53.7009 26 -53.3480 27 -53.9888 28 -53.9927 29 -54.2744 30 -53.8690 31 -55.0948 32 -53.9952 33 -55.1876 34 -54.7681 35 -56.3886 36 -55.4059 37 -54.1375 38 -53.9222 39 -53.9778 40 -53.7436 41 -53.3269 42 -52.9745 43 -53.7768 44 -54.9230 45 -54.9472 46 -54.8393 47 -54.6923 48 -54.6724 49 -55.0295 50 -57.1893 51 -57.1238 52 -57.9446 53 -54.3806 54 -54.1438 55 -54.2897 56 -53.8932 57 -53.7362 58 -54.1033 59 -54.8601 60 -54.6290 61 -55.4782 62 -54.2809 63 -54.2711 64 -54.4546 65 -54.3949 66 -55.7663 67 -55.5478 68 -54.0789 69 -54.2107 70 -54.0982 71 -54.1702 72 -54.3464 73 -54.4474 74 -53.7912 75 -53.2673 76 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0.954105 -0.335815 1.40553 16.61886 5.10430 -0.230597 0.186885 -0.017201 2.84746 15.60791 3.57150 -0.279549 -0.317117 -1.014897 7.21898 1.86986 16.46519 -0.201135 -0.368181 0.064733 5.22223 0.80610 0.36059 -1.112588 0.563046 -0.108876 7.51165 16.73868 3.65353 -0.303034 -0.147103 1.121461 9.49530 0.54520 2.74295 -0.756878 -0.400419 -0.363756 2.39768 4.06800 5.13103 0.337701 0.807258 -0.096700 3.12099 3.36758 6.61952 0.038268 0.393100 -0.284947 1.48713 4.14456 6.67733 0.243731 0.001925 -0.358596 17.05887 1.55477 4.44114 0.242159 0.148313 -0.126046 0.60980 3.05196 3.82625 0.068838 0.172853 -0.268737 16.89197 3.07257 5.36954 0.150892 0.053871 -0.278625 5.19550 10.91770 14.03639 -0.146735 -0.006010 -0.347301 2.11085 7.08554 14.70889 0.031679 0.638858 -0.197633 3.61349 7.12749 12.74620 -0.039010 0.170561 0.228949 7.83485 8.76904 10.60299 -0.103123 -0.175539 -0.051846 5.35292 6.42565 13.20154 -0.155972 -0.293925 0.177978 6.80594 4.45991 13.06802 0.484127 0.485519 -0.410789 10.22659 7.28521 9.60639 -0.348455 -0.392504 0.332658 9.41318 3.66061 11.69838 0.187225 0.364480 -0.129453 13.69617 5.35829 7.72855 0.182035 0.309153 0.312459 11.84771 6.47279 8.89257 -0.121413 -0.245228 0.652768 11.05561 2.75959 11.02834 -0.186965 0.258802 -0.394063 12.96198 1.79047 9.87486 -0.219852 0.083110 0.339351 13.77441 15.61919 8.68623 -0.319840 0.360606 0.500052 12.93544 0.56603 8.07363 0.323175 0.231902 0.751469 16.52311 2.57068 9.30929 0.329359 -0.197462 -0.240540 -0.37229 0.59100 10.54670 0.255158 0.006288 0.227947 -0.18519 12.78375 7.75100 -0.315313 1.018659 0.303487 1.56052 14.71944 10.93653 -0.309561 0.644440 -1.176558 2.96960 15.70172 9.69048 0.323634 0.040676 -1.147999 6.23497 15.31533 3.41155 -1.636279 -1.226940 -0.027941 5.56014 15.20042 5.48666 0.464910 0.236654 0.932901 1.85524 13.24131 4.64469 -1.170514 -0.642364 0.682939 2.48582 13.48140 2.23815 0.022561 -0.546414 0.239210 15.49302 12.86193 9.83954 -0.271149 -0.513810 -0.450806 14.47387 13.36967 8.43567 -0.126635 -0.172625 -0.245776 14.17092 13.91613 10.06308 -0.354573 0.302474 -0.297864 0.84299 15.93160 12.19662 0.626198 0.106666 0.676777 0.41253 14.09057 11.87958 -0.289864 0.868470 -0.111147 16.50616 15.14277 12.74968 -0.205759 -0.026181 1.570461 8.06882 15.00346 11.89743 0.490214 0.388525 -0.089674 3.94900 14.39566 9.57386 -0.614629 -0.587186 1.261891 4.74100 12.66564 10.90626 0.350091 1.141056 0.068113 6.44557 10.66357 15.31348 -0.008116 0.194445 0.098211 6.49843 14.34508 13.25853 -0.535073 0.516384 1.011949 7.76496 15.61262 15.49774 -0.480026 -0.997386 0.568311 7.10969 10.95655 0.99442 0.259846 0.561997 0.258138 8.59361 15.00023 0.78101 0.298624 -0.144620 -0.048674 8.03640 11.20842 5.52752 -0.061635 0.287585 -0.110880 7.72341 10.95929 3.02844 -0.100864 0.509873 0.295843 9.18414 15.04818 2.69019 -0.145686 -0.126802 -0.181374 9.62159 15.06296 5.14505 0.135401 0.299168 -0.311025 5.12954 11.38089 7.46005 -0.395813 -0.716508 0.171754 7.33674 11.15576 7.64165 0.594544 -0.269874 -0.592299 7.52337 15.32364 6.59735 -0.211344 -0.216438 -0.358034 5.09423 15.57853 7.03785 -0.382129 0.354250 -0.091166 0.85236 14.76076 5.99867 -0.788608 0.061404 -0.509713 2.64512 11.20790 6.11698 0.190939 -0.262020 0.045679 0.91223 10.27701 4.93641 -0.322607 0.013842 -0.128441 0.67903 9.51810 1.66839 0.340057 -0.084977 -0.012025 16.81020 10.62810 3.56912 -0.248344 -0.518782 -0.089591 0.71234 14.47530 2.14171 -0.322139 -0.243735 -0.317058 1.90999 13.41767 0.22831 -0.666250 -0.191162 -0.171915 2.66923 0.07623 7.80578 0.383760 -1.560826 -1.404347 3.55714 16.47804 6.41743 -0.344742 -0.082383 -0.546795 3.77177 16.12277 8.05142 2.685006 0.068921 1.678306 2.30150 12.32133 9.24448 0.124217 0.012608 -0.101513 1.17142 13.22214 9.80417 0.778912 0.502433 0.056752 2.80253 13.51552 10.50916 0.074849 -0.055935 -0.191783 6.00370 3.95254 9.17960 -0.087080 0.161414 -0.123324 5.58817 1.88132 10.11270 0.076036 0.056004 0.924174 -0.02077 4.07670 16.99096 1.691217 -2.242333 -0.917432 16.57890 7.73982 2.85749 -2.550710 -1.865648 -0.709517 0.23057 11.94411 13.91905 0.401573 0.117518 -0.161250 8.65995 16.55744 9.61661 0.093843 0.480932 0.296303 14.36841 11.28940 12.19694 0.075026 0.609869 0.242866 15.27290 6.81843 11.48637 1.225075 -2.458500 0.183144 13.60913 5.56394 5.61288 0.102449 0.039003 0.309848 4.43424 5.09921 4.65252 0.083336 -0.654087 -0.125813 8.60898 3.04969 15.62701 1.190021 -1.144451 1.321235 10.91484 1.06120 1.98043 0.855994 -0.430659 -0.645614 14.71874 15.37639 2.59928 0.134359 -0.344062 0.250748 15.95850 8.63355 0.67453 -0.654360 0.084154 -1.626457 6.48011 14.98251 1.53238 -3.380350 0.800383 -2.435739 1.91086 15.60814 1.07903 3.439286 -1.115643 -0.925318 1.28261 16.52828 10.25023 -1.325349 0.776458 -0.469383 5.03065 17.10156 2.74349 -0.998305 -1.814473 -0.256166 3.68994 12.36104 16.16837 2.046339 4.577006 0.570709 1.13214 8.67010 17.09089 1.441834 0.183096 -0.267805 14.48996 2.95960 8.21130 -0.089538 0.645902 0.041217 3.90781 13.09423 6.13366 0.603949 0.985276 -0.950853 7.36941 1.09392 12.05691 -4.513400 -2.369842 -3.771558 4.19794 0.62136 8.85858 -0.366775 0.072620 0.683725 9.04450 13.19638 6.77474 -0.227137 0.165458 0.515192 16.83129 13.09264 4.15202 0.123414 -0.498865 0.141558 10.73005 6.16169 14.25188 -0.463431 0.169768 0.210450 12.12495 5.50809 12.37893 1.606204 0.831201 0.997040 12.83114 10.38175 5.74268 -0.156409 -0.057643 -0.114987 11.30115 11.11301 7.19008 -0.156768 -0.218460 0.015369 15.56829 5.27533 13.27287 -0.392497 0.303072 -1.225858 14.22420 3.63884 11.66475 -0.021070 -1.109412 0.395010 4.46115 14.41447 12.67513 0.754117 -0.573560 -0.731491 5.68912 0.03603 13.04030 -0.124413 1.088210 -0.408538 4.58190 8.64936 11.06235 -0.155905 -0.285028 -0.005803 6.46835 9.73996 11.83876 -0.581316 0.953697 0.453322 5.62270 11.63016 12.16717 0.299762 -0.812085 0.596736 7.87213 11.68405 12.32987 0.521967 -0.658562 -0.121918 14.50482 16.78257 14.47111 -0.344583 -1.357228 0.647868 16.97477 5.70238 1.49700 -1.407614 0.751162 0.694335 13.68420 17.03064 6.17172 -0.414200 0.149078 -0.153537 15.30861 9.09282 12.23582 0.023631 0.281190 0.038164 13.32960 11.12449 16.29339 0.115177 0.509720 0.092990 9.55999 1.67551 0.24535 -0.729265 -0.253695 -0.522299 12.10414 15.56560 12.17270 -1.115730 0.794907 0.024440 4.18977 14.62452 1.41746 0.693755 0.855182 -1.274622 10.09589 5.30455 10.50028 0.060889 -0.009863 0.107506 2.13382 10.77811 16.87237 -0.188232 0.226331 0.286820 8.04766 12.96187 1.30260 -0.379432 -0.777696 -0.080705 5.36910 1.03949 10.69101 -0.098007 0.450577 -0.131682 ----------------------------------------------------------------------------------- total drift: 0.006641 0.171653 0.005947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3112.1275664543 eV energy without entropy= -3112.0367220858 energy(sigma->0) = -3112.09728500 d Force = 0.9756352E+01[ 0.256E+01, 0.170E+02] d Energy = 0.9587519E+01 0.169E+00 d Force = 0.8643199E+03[ 0.836E+03, 0.892E+03] d Ewald = 0.8639989E+03 0.321E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -9.587519 1 .order -9.756352 -16.957475 -2.555230 (g-gl).g = 0.567E+02 g.g = 0.649E+02 gl.gl = 0.650E+02 g(Force) = 0.649E+02 g(Stress)= 0.000E+00 ortho =-0.196E+01 gamma = 0.87226 trial = 0.26829 opt step = 0.32026 (harmonic = 0.31589) maximal distance =0.13056507 next E = -3112.373788 (d E = -9.83374) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1403865E+00 (-0.5835161E+01) number of electron 1496.0000038 magnetization augmentation part 61.0731167 magnetization free energy = -0.311226794695E+04 energy without entropy= -0.311217597713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1203742E+00 (-0.1570391E+00) number of electron 1496.0000038 magnetization augmentation part 61.0598570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 0.7335 free energy = -0.311238832119E+04 energy without entropy= -0.311230596947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.1755204E-01 (-0.3906926E-01) number of electron 1496.0000038 magnetization augmentation part 61.0672127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5513 0.8868 0.2159 free energy = -0.311240587324E+04 energy without entropy= -0.311234689309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2924638E-01 (-0.4683118E-01) number of electron 1496.0000039 magnetization augmentation part 61.0705165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.1000 0.6466 0.1465 free energy = -0.311237662685E+04 energy without entropy= -0.311228333316E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 5) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) : 0.3366164E-02 (-0.1257654E-01) number of electron 1496.0000038 magnetization augmentation part 61.0558840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 1.7887 0.9364 0.2960 0.1410 free energy = -0.311237326069E+04 energy without entropy= -0.311229145098E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.3066549E-02 (-0.4804744E-02) number of electron 1496.0000038 magnetization augmentation part 61.0611018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7799 2.0968 0.9828 0.4200 0.2592 0.1405 free energy = -0.311237019414E+04 energy without entropy= -0.311228583961E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 7) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.3542544E-02 (-0.2045915E-02) number of electron 1496.0000038 magnetization augmentation part 61.0640986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7825 2.2550 0.8479 0.8479 0.3593 0.1406 0.2444 free energy = -0.311236665160E+04 energy without entropy= -0.311227976347E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 8) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1125995E-03 (-0.4916802E-03) number of electron 1496.0000038 magnetization augmentation part 61.0619638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 2.2927 0.9677 0.9677 0.4569 0.1406 0.3443 0.2435 free energy = -0.311236653900E+04 energy without entropy= -0.311227497708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7536473E-04 (-0.1531328E-03) number of electron 1496.0000038 magnetization augmentation part 61.0631301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 2.3017 1.1328 1.1328 0.5857 0.1406 0.3709 0.2418 0.2952 free energy = -0.311236646363E+04 energy without entropy= -0.311227801706E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5859123E-04 (-0.4602534E-04) number of electron 1496.0000038 magnetization augmentation part 61.0622889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 2.3001 1.2513 1.2513 0.6585 0.4616 0.1406 0.3490 0.2391 0.2508 free energy = -0.311236640504E+04 energy without entropy= -0.311227705199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 11) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.3138134E-04 (-0.1990566E-04) number of electron 1496.0000038 magnetization augmentation part 61.0625274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.3052 1.5312 1.0694 0.7926 0.7926 0.1406 0.4096 0.3390 0.2463 0.2361 free energy = -0.311236637366E+04 energy without entropy= -0.311227739387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 12) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1294553E-05 (-0.5464075E-05) number of electron 1496.0000038 magnetization augmentation part 61.0625274 magnetization free energy = -0.311236637495E+04 energy without entropy= -0.311227691984E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.8162 2 -54.8247 3 -54.1359 4 -54.4460 5 -54.2408 6 -54.7234 7 -56.7085 8 -56.8316 9 -56.2742 10 -54.4049 11 -54.3081 12 -53.9044 13 -53.9409 14 -53.6657 15 -54.1631 16 -54.9149 17 -54.8077 18 -55.6087 19 -54.6388 20 -54.3570 21 -54.5418 22 -54.0235 23 -55.6160 24 -55.3207 25 -53.7106 26 -53.3524 27 -53.9946 28 -53.9976 29 -54.2783 30 -53.8825 31 -55.0878 32 -54.0030 33 -55.1550 34 -54.7475 35 -56.3764 36 -55.3993 37 -54.1356 38 -53.9230 39 -53.9725 40 -53.7385 41 -53.3216 42 -52.9818 43 -53.7758 44 -54.9159 45 -54.9430 46 -54.8358 47 -54.6886 48 -54.6711 49 -55.0267 50 -57.1818 51 -57.1358 52 -57.9488 53 -54.3838 54 -54.1510 55 -54.2961 56 -53.8946 57 -53.7382 58 -54.1085 59 -54.8735 60 -54.6343 61 -55.4860 62 -54.2909 63 -54.2776 64 -54.4614 65 -54.3987 66 -55.7723 67 -55.5517 68 -54.0836 69 -54.2151 70 -54.1029 71 -54.1757 72 -54.3515 73 -54.4550 74 -53.8218 75 -53.2672 76 -52.9265 77 -53.0477 78 -55.2800 79 -55.0368 80 -53.5158 81 -53.6250 82 -53.6173 83 -53.2043 84 -53.7808 85 -53.6445 86 -54.8038 87 -54.0063 88 -53.6330 89 -53.5856 90 -55.0852 91 -53.9516 92 -54.7784 93 -55.9505 94 -56.0070 95 -56.5160 96 -54.5838 97 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0.41364 14.09926 11.88037 -0.305393 0.826064 -0.154515 16.50811 15.14056 12.75643 0.034451 -0.020439 1.363512 8.07604 15.01031 11.89519 0.561872 0.379666 -0.019889 3.94396 14.39394 9.58004 -0.509554 -0.549803 1.362150 4.74071 12.67090 10.90912 0.398861 1.202252 0.098640 6.44817 10.66225 15.31853 -0.023579 0.172713 0.073399 6.48796 14.35321 13.26387 -0.475060 0.392172 1.088328 7.76205 15.61530 15.50810 -0.485899 -1.122333 0.546533 7.11089 10.95286 1.00159 0.265111 0.637878 0.205837 8.59693 14.99612 0.78300 0.320737 -0.111549 -0.037341 8.03279 11.20969 5.52849 -0.035531 0.323831 -0.140587 7.72144 10.96035 3.02908 -0.092752 0.534199 0.304048 9.18390 15.05056 2.68583 -0.151598 -0.147752 -0.162152 9.62330 15.06673 5.14206 0.116608 0.261301 -0.329845 5.13291 11.37857 7.45500 -0.405516 -0.730860 0.175799 7.34085 11.16186 7.63309 0.650687 -0.370696 -0.561449 7.52114 15.32034 6.59484 -0.135381 -0.128120 -0.394510 5.09448 15.58179 7.03678 -0.347895 0.190208 -0.053502 0.84883 14.75984 6.01483 -0.894350 0.144484 -0.803920 2.64048 11.20249 6.10985 0.150773 -0.179259 0.087858 0.90518 10.27476 4.93240 -0.267446 -0.110352 -0.177364 0.68107 9.51197 1.66673 0.361576 0.063342 -0.001467 16.80938 10.62312 3.56655 -0.244638 -0.499607 -0.106227 0.70821 14.47326 2.13746 -0.303883 -0.207697 -0.313554 1.90681 13.41808 0.22303 -0.704265 -0.219137 -0.121832 2.67776 0.09165 7.79260 0.369472 -1.705432 -1.398024 3.55151 16.48557 6.41359 -0.220805 -0.092143 -0.781309 3.77183 16.13008 8.04130 2.766379 0.015398 1.753477 2.29784 12.32363 9.24416 0.141324 -0.050453 -0.097119 1.16901 13.21954 9.80664 0.800478 0.535982 0.040183 2.79407 13.51248 10.50841 0.146645 -0.032098 -0.142360 6.00281 3.95281 9.17965 -0.015752 0.076443 -0.139505 5.58877 1.88551 10.11701 0.068139 0.013503 0.980564 -0.02882 4.09235 17.00055 2.700531 -3.584941 -1.514002 16.57277 7.74529 2.85865 -2.535847 -1.971394 -0.727793 0.22750 11.94680 13.91948 0.402860 0.084252 -0.145308 8.66087 16.55781 9.61976 0.084672 0.560504 0.248955 14.36785 11.29266 12.19847 0.139292 0.355724 0.134713 15.27717 6.82308 11.48425 1.328181 -2.874878 0.258536 13.60805 5.56102 5.61400 0.101246 0.054900 0.317072 4.44069 5.10558 4.64393 0.030951 -0.778823 -0.040625 8.59583 3.04937 15.62286 1.874073 -1.468602 1.825205 10.91579 1.05006 1.98033 0.850082 -0.357491 -0.733589 14.71514 15.37324 2.59971 0.168811 -0.319754 0.290053 15.96991 8.62748 0.67024 -0.733768 0.140031 -1.777914 6.48908 14.97829 1.53534 -4.114631 0.953529 -2.913702 1.90234 15.61292 1.09136 4.227362 -1.332994 -1.330512 1.27818 16.52477 10.25292 -1.295773 1.007117 -0.515233 5.03431 17.09949 2.73895 -1.624195 -1.767758 0.049322 3.68456 12.35177 16.17017 2.950111 6.580536 0.759031 1.13308 8.66358 17.09940 1.918573 0.630992 -0.669670 14.48938 2.96010 8.21790 -0.084118 0.634616 -0.006392 3.91464 13.07967 6.12763 1.130443 1.306010 -0.584033 7.38121 1.10236 12.06059 -4.643803 -2.360814 -3.745597 4.19812 0.62052 8.86801 -0.603727 0.326449 0.177836 9.04572 13.20084 6.77230 -0.227373 0.156567 0.545611 16.83090 13.08979 4.14976 0.137560 -0.515100 0.128209 10.72465 6.16333 14.25770 -0.461788 0.177793 0.187473 12.13391 5.50949 12.37930 1.604478 0.836037 1.002146 12.83327 10.38186 5.74394 -0.178852 -0.058966 -0.120978 11.30053 11.11144 7.19330 -0.155842 -0.224546 -0.009281 15.55702 5.28452 13.26219 -0.281089 0.252709 -1.249413 14.22607 3.62817 11.66108 -0.013327 -1.114121 0.414911 4.45717 14.40385 12.67012 0.835095 -0.530543 -0.771219 5.68668 0.04374 13.03664 -0.077688 1.017446 -0.283391 4.58017 8.64304 11.06547 -0.151086 -0.292950 0.012986 6.46721 9.74018 11.84193 -0.691812 0.822185 0.479878 5.62496 11.63769 12.16619 0.375721 -0.887334 0.615343 7.87770 11.68313 12.33629 0.593575 -0.750954 -0.211247 14.50568 16.78208 14.47901 -0.369783 -1.271975 0.636171 16.96727 5.70762 1.50564 -1.275510 0.672815 0.660349 13.68088 17.03286 6.17398 -0.291865 0.019626 -0.172522 15.31490 9.09592 12.23293 0.017732 0.269353 0.129725 13.32838 11.12616 16.28953 0.155294 0.494080 0.191175 9.55597 1.67066 0.24830 -0.551842 -0.125847 -0.676705 12.10080 15.56312 12.17380 -1.182283 0.980841 -0.042828 4.19293 14.61838 1.42811 0.608430 1.354395 -2.529529 10.09577 5.30449 10.50088 0.098077 -0.024955 0.093542 2.13380 10.77439 16.87086 -0.241746 0.389529 0.413430 8.04990 12.95910 1.30364 -0.399791 -0.794904 -0.122138 5.36870 1.04385 10.69948 -0.126257 0.640090 -0.268675 ----------------------------------------------------------------------------------- total drift: 0.013149 0.148723 -0.005722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3112.3663749544 eV energy without entropy= -3112.2769198422 energy(sigma->0) = -3112.33655658 d Force = 0.2386405E+00[-0.176E-01, 0.495E+00] d Energy = 0.2388085E+00-0.168E-03 d Force = 0.1609387E+03[ 0.160E+03, 0.162E+03] d Ewald = 0.1609376E+03 0.109E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7574232E+01 (-0.1133614E+03) number of electron 1495.9999865 magnetization augmentation part 61.0769259 magnetization free energy = -0.311994060583E+04 energy without entropy= -0.311987003920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.2672568E+01 (-0.3240502E+01) number of electron 1495.9999871 magnetization augmentation part 61.1241154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 0.6328 free energy = -0.312261317372E+04 energy without entropy= -0.312266193530E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1117643E+00 (-0.5851578E+00) number of electron 1495.9999867 magnetization augmentation part 61.1030701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5732 0.7977 0.3486 free energy = -0.312250140939E+04 energy without entropy= -0.312253809645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.5055244E+00 (-0.2337761E+00) number of electron 1495.9999869 magnetization augmentation part 61.0985079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 0.8863 0.8863 0.2715 free energy = -0.312199588502E+04 energy without entropy= -0.312193513445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 5) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.6212870E-01 (-0.1541970E+00) number of electron 1495.9999869 magnetization augmentation part 61.0343712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 1.6624 1.0649 0.3740 0.2226 free energy = -0.312205801371E+04 energy without entropy= -0.312203024159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 6) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.3169223E-01 (-0.1759150E+00) number of electron 1495.9999868 magnetization augmentation part 61.0680941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7724 1.9371 1.0435 0.3396 0.3396 0.2022 free energy = -0.312202632149E+04 energy without entropy= -0.312197767372E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1230693E+00 (-0.7158536E-01) number of electron 1495.9999869 magnetization augmentation part 61.0653969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 2.1233 1.0450 0.5481 0.4203 0.2510 0.1988 free energy = -0.312190325220E+04 energy without entropy= -0.312184921468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 8) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.5283611E-02 (-0.1061933E-01) number of electron 1495.9999868 magnetization augmentation part 61.0513081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7659 2.2271 0.9604 0.9604 0.4111 0.3585 0.2485 0.1954 free energy = -0.312189796859E+04 energy without entropy= -0.312179989793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.4422459E-02 (-0.5938493E-02) number of electron 1495.9999868 magnetization augmentation part 61.0600529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7759 2.2719 1.1212 1.1212 0.4792 0.4792 0.2959 0.2457 0.1927 free energy = -0.312189354613E+04 energy without entropy= -0.312180814381E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 10) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1607971E-02 (-0.1129565E-02) number of electron 1495.9999868 magnetization augmentation part 61.0599925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.2812 1.1850 1.1850 0.6000 0.5238 0.3884 0.2970 0.2473 0.1927 free energy = -0.312189193816E+04 energy without entropy= -0.312180623135E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5428989E-03 (-0.4603444E-03) number of electron 1495.9999868 magnetization augmentation part 61.0608890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7673 2.2784 1.4486 0.9468 0.9468 0.5349 0.4700 0.1928 0.2456 0.3091 0.3001 free energy = -0.312189139526E+04 energy without entropy= -0.312180446204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1233668E-03 (-0.1988371E-03) number of electron 1495.9999868 magnetization augmentation part 61.0591352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 2.3747 1.7445 1.0341 1.0341 0.6806 0.4883 0.3980 0.1928 0.2943 0.2440 0.2708 free energy = -0.312189127189E+04 energy without entropy= -0.312180200012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 13) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5305666E-04 (-0.1027459E-03) number of electron 1495.9999868 magnetization augmentation part 61.0604705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 2.5468 1.8068 1.0824 1.0824 0.8224 0.5419 0.5419 0.3738 0.1928 0.2990 0.2443 0.2639 free energy = -0.312189121884E+04 energy without entropy= -0.312180262987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.8461007E-05 (-0.2787662E-04) number of electron 1495.9999868 magnetization augmentation part 61.0600357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 2.5942 1.8579 1.0095 1.0095 0.8677 0.8677 0.5098 0.5098 0.3693 0.1928 0.3011 0.2609 0.2442 free energy = -0.312189122730E+04 energy without entropy= -0.312180286651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 15) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) :-0.1650557E-04 (-0.7118790E-05) number of electron 1495.9999868 magnetization augmentation part 61.0601452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 2.6124 1.9181 1.1139 1.1139 1.1289 0.9351 0.5607 0.5123 0.5123 0.3711 0.1928 0.3005 0.2442 0.2612 free energy = -0.312189124380E+04 energy without entropy= -0.312180262560E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 16) --------------------------------------- eigenvalue-minimisations : 1881 total energy-change (2. order) :-0.2351645E-04 (-0.3458710E-05) number of electron 1495.9999868 magnetization augmentation part 61.0599156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 2.6344 1.9812 1.4594 1.1240 1.1240 0.7861 0.7861 0.5305 0.5305 0.4679 0.3714 0.1928 0.3004 0.2442 0.2611 free energy = -0.312189126732E+04 energy without entropy= -0.312180265279E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 17) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.1706058E-04 (-0.1757813E-05) number of electron 1495.9999868 magnetization augmentation part 61.0601846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 2.6718 2.1061 1.8079 1.1265 0.9397 0.9397 0.9439 0.6338 0.5087 0.5087 0.4428 0.3714 0.1928 0.3003 0.2442 0.2612 free energy = -0.312189128438E+04 energy without entropy= -0.312180265999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 18) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.1180370E-04 (-0.8329572E-06) number of electron 1495.9999868 magnetization augmentation part 61.0600510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 2.8843 2.4185 1.7342 1.2496 1.0814 1.0814 0.9820 0.7353 0.5589 0.5166 0.5166 0.1928 0.2442 0.2612 0.3003 0.3721 0.4105 free energy = -0.312189129618E+04 energy without entropy= -0.312180256885E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 19) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1050271E-04 (-0.5218949E-06) number of electron 1495.9999868 magnetization augmentation part 61.0600446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 3.2278 2.5031 1.6241 1.6241 0.9889 0.9889 0.9881 0.8683 0.7220 0.6195 0.5040 0.5040 0.1928 0.2442 0.2612 0.3003 0.3724 0.4111 free energy = -0.312189130669E+04 energy without entropy= -0.312180249468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 20) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.4595946E-05 (-0.6763866E-06) number of electron 1495.9999868 magnetization augmentation part 61.0600446 magnetization free energy = -0.312189131128E+04 energy without entropy= -0.312180239202E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.6691 2 -54.7154 3 -54.1536 4 -54.2714 5 -54.0979 6 -54.5639 7 -56.6316 8 -56.8220 9 -56.2848 10 -54.2669 11 -54.2495 12 -53.9096 13 -53.9520 14 -53.6517 15 -54.1773 16 -54.8768 17 -54.8231 18 -55.5684 19 -54.5887 20 -54.3051 21 -54.4624 22 -53.9855 23 -55.5920 24 -55.3167 25 -53.6659 26 -53.3471 27 -53.9763 28 -53.9866 29 -54.2547 30 -53.9242 31 -54.9729 32 -54.0655 33 -54.9500 34 -54.6220 35 -56.2033 36 -55.4307 37 -54.1584 38 -53.9623 39 -54.0133 40 -53.7833 41 -53.3050 42 -53.0020 43 -53.8053 44 -54.9511 45 -54.9695 46 -54.8419 47 -54.7037 48 -54.6931 49 -55.0448 50 -57.1447 51 -56.9850 52 -57.9517 53 -54.3933 54 -54.1605 55 -54.3217 56 -53.8932 57 -53.7218 58 -54.1295 59 -54.9019 60 -54.6458 61 -55.4719 62 -54.2934 63 -54.2706 64 -54.4466 65 -54.3868 66 -55.7643 67 -55.5253 68 -54.0549 69 -54.1831 70 -54.0894 71 -54.1577 72 -54.3223 73 -54.4029 74 -53.7940 75 -53.2138 76 -52.9931 77 -53.0447 78 -55.3458 79 -55.2263 80 -53.6876 81 -53.7876 82 -53.7802 83 -53.3737 84 -53.7353 85 -53.6206 86 -54.9309 87 -53.8230 88 -53.5833 89 -53.3690 90 -55.1935 91 -54.0378 92 -54.6379 93 -55.9637 94 -55.9728 95 -56.3944 96 -54.5157 97 -53.8206 98 -53.8057 99 -53.9568 100 -54.2706 101 -54.3897 102 -54.9644 103 -55.4926 104 -55.5068 105 -54.4458 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8.12299 0.269886 0.146710 0.632221 16.52996 2.56421 9.29492 -0.009242 -0.667503 -0.429513 -0.38046 0.59439 10.55403 0.214325 0.152475 0.551826 -0.21669 12.81338 7.75709 -0.749443 0.246987 0.106799 1.53048 14.72363 10.90750 0.186598 0.342109 -0.510273 2.98544 15.75549 9.66739 -0.064772 -0.327576 -1.427933 6.20514 15.25887 3.37321 -0.110279 -0.229770 -0.480788 5.57644 15.21196 5.48967 0.356525 0.103805 0.451278 1.83875 13.23398 4.63635 -1.115683 -0.616952 0.569570 2.52232 13.44909 2.22501 -0.795661 -0.697574 -0.833251 15.47206 12.84227 9.79136 -0.322036 -0.201289 -0.445896 14.44380 13.32060 8.41515 -0.106605 0.069645 -0.511536 14.15592 13.92613 10.01513 -0.088312 0.105333 -0.484030 0.87102 15.94202 12.25205 0.257396 -0.017458 0.373578 0.41368 14.14268 11.88123 -0.571978 1.130653 -0.272021 16.51580 15.13204 12.79986 0.973535 0.157189 0.229967 8.11042 15.04085 11.88661 0.776973 0.307490 0.207205 3.91838 14.38014 9.62132 0.019805 -0.184950 1.778776 4.74502 12.70664 10.92108 0.346989 1.120157 0.193507 6.45753 10.65966 15.33827 -0.124404 -0.221365 -0.006477 6.44263 14.38872 13.29836 -0.354851 0.245346 1.074504 7.74469 15.61016 15.55394 -0.404816 -0.988832 0.496093 7.11893 10.94769 1.03103 0.119119 0.198386 0.310405 8.61357 14.97931 0.78990 0.195775 -0.418697 -0.098189 8.01892 11.21876 5.53019 0.034594 0.350524 -0.203902 7.71286 10.97145 3.03556 -0.111885 0.440684 0.222293 9.18096 15.05743 2.66745 -0.111556 -0.052996 -0.231010 9.63124 15.08424 5.12652 0.063542 0.117316 -0.395377 5.13997 11.36011 7.43861 0.040274 -0.154107 0.331336 7.36489 11.17955 7.59370 0.946570 -0.715392 -0.424474 7.51104 15.30637 6.58022 0.468268 0.546870 -0.757347 5.09074 15.59646 7.03210 0.081338 -0.814461 0.307356 0.82368 14.75836 6.06408 -1.052790 0.250359 -1.347920 2.62526 11.17994 6.08450 -0.151751 0.190875 0.289212 0.87538 10.26491 4.91511 -0.072644 -0.474662 -0.301635 0.69349 9.49004 1.66052 0.406538 0.589319 0.046763 16.80303 10.59792 3.55556 -0.106613 -0.282740 -0.341834 0.68877 14.46288 2.11744 -0.289888 -0.107068 -0.260289 1.88550 13.41670 0.20175 -0.610985 -0.349476 -0.157635 2.71442 0.12603 7.72482 -0.144279 -1.005210 -0.946213 3.52761 16.51233 6.38882 0.504528 0.026684 -2.303208 3.80926 16.15747 8.02727 0.480347 0.350891 -0.459868 2.28614 12.33150 9.24166 0.207949 -0.329308 -0.073998 1.17082 13.21709 9.81634 0.773059 0.625883 -0.055863 2.76456 13.50074 10.50369 0.431562 0.024385 0.065878 5.99930 3.95483 9.17798 0.228431 -0.240871 -0.226011 5.59191 1.90127 10.14621 -0.042465 -0.000045 0.842779 -0.02243 4.10234 17.01584 1.095941 -1.128198 -0.146204 16.51589 7.73912 2.85316 -0.761319 0.319044 0.841142 0.22154 11.95793 13.91913 0.180686 0.084017 0.031025 8.66541 16.56675 9.63480 -0.070515 0.741978 -0.140648 14.36766 11.30953 12.20597 0.453911 -1.030747 -0.533069 15.31093 6.80172 11.47987 0.266157 2.700857 -0.874038 13.60541 5.55091 5.62245 0.019616 0.073169 0.338955 4.46505 5.11878 4.61145 -0.864736 -1.534174 0.154110 8.57213 3.02843 15.63198 1.614119 -1.418429 1.599779 10.93078 1.00383 1.97010 0.683398 -0.247605 -0.445104 14.70403 15.35719 2.60517 0.079725 0.104998 0.151121 16.00244 8.60677 0.63039 -0.821978 0.186865 -0.295906 6.46711 14.97545 1.50716 -2.411590 0.894212 -2.242242 1.92750 15.61277 1.11934 3.193880 -1.086528 -1.200102 1.24431 16.52524 10.25598 -0.644269 0.936226 -0.469741 5.02606 17.06802 2.72272 -1.684369 -0.268174 0.166614 3.70422 12.40576 16.18705 -1.132447 -2.604010 -0.227811 1.16235 8.64782 17.12205 1.864548 0.456217 -0.694276 14.48611 2.97049 8.24238 -0.151768 0.232048 0.091042 3.95524 13.04312 6.09738 1.700405 1.203304 0.515069 7.36264 1.10200 12.02389 -2.298133 -0.740742 -1.873836 4.19068 0.62176 8.90549 -1.130533 0.698701 -0.712884 9.04717 13.21953 6.77057 -0.016989 0.198461 0.200307 16.83131 13.07228 4.14310 0.134516 -0.377406 -0.313823 10.69837 6.17181 14.28187 -0.482572 0.160001 0.101339 12.18880 5.52597 12.39412 1.100715 0.933453 0.587995 12.83881 10.38146 5.74701 -0.219162 -0.004605 0.007559 11.29611 11.10258 7.20515 -0.008290 -0.231999 -0.081146 15.51135 5.32209 13.20567 -0.020838 0.096972 -0.910597 14.23284 3.57353 11.65304 0.045752 -1.112514 0.400518 4.45359 14.35724 12.64116 1.226334 -0.366424 -1.187187 5.67656 0.08605 13.01922 -0.167409 0.511315 0.425098 4.57172 8.61564 11.07726 -0.055919 -0.296656 0.190410 6.45365 9.75201 11.86017 -0.932775 -0.085762 0.521612 5.63839 11.65373 12.17082 0.810037 -0.577370 0.652024 7.90642 11.66961 12.35731 0.929623 -1.116632 -0.682037 14.50387 16.76314 14.51697 -0.198392 0.204180 0.333766 16.92222 5.73618 1.54665 -0.071343 -0.088321 0.004142 13.66464 17.04139 6.18009 0.175647 -0.543124 -0.106918 15.33851 9.11108 12.22393 -0.252409 -0.006590 -0.094663 13.32593 11.13901 16.27774 0.118167 0.224800 0.327402 9.53358 1.65098 0.25017 0.077653 0.020961 -0.701148 12.07252 15.56709 12.17730 0.217919 0.497084 -0.410121 4.21288 14.61375 1.43368 -0.239691 1.206204 -2.938154 10.09663 5.30391 10.50438 -0.099315 -0.105312 0.277322 2.13047 10.76580 16.87083 -0.015348 0.072972 0.098078 8.05282 12.93812 1.30586 -0.334803 -0.647874 0.160397 5.36554 1.06866 10.72735 0.926873 0.464532 0.435284 ----------------------------------------------------------------------------------- total drift: 0.038698 0.194996 -0.014445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3121.8913112814 eV energy without entropy= -3121.8023920209 energy(sigma->0) = -3121.86167153 d Force = 0.9521923E+01[ 0.471E+01, 0.143E+02] d Energy = 0.9524936E+01-0.301E-02 d Force = 0.6641114E+03[ 0.644E+03, 0.684E+03] d Ewald = 0.6642241E+03-0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -9.524936 1 .order -9.521923 -14.334003 -4.709843 (g-gl).g = 0.450E+02 g.g = 0.517E+02 gl.gl = 0.649E+02 g(Force) = 0.517E+02 g(Stress)= 0.000E+00 ortho =-0.339E+00 gamma = 0.69316 trial = 0.27869 opt step = 0.41507 (harmonic = 0.41507) maximal distance =0.12775304 next E = -3123.040743 (d E = -10.67437) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6597362E+00 (-0.2734041E+02) number of electron 1496.0000004 magnetization augmentation part 61.0754623 magnetization free energy = -0.312255104284E+04 energy without entropy= -0.312248016292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.6206734E+00 (-0.7297220E+00) number of electron 1496.0000004 magnetization augmentation part 61.0895008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5294 0.5294 free energy = -0.312317171624E+04 energy without entropy= -0.312316960347E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.3453250E-02 (-0.1110370E+00) number of electron 1496.0000004 magnetization augmentation part 61.0824431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5170 0.8185 0.2156 free energy = -0.312317516949E+04 energy without entropy= -0.312322018602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1303158E+00 (-0.1930668E+00) number of electron 1496.0000007 magnetization augmentation part 61.0948617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5473 1.0486 0.4216 0.1715 free energy = -0.312304485364E+04 energy without entropy= -0.312299679535E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.3906480E-01 (-0.3719210E-01) number of electron 1496.0000004 magnetization augmentation part 61.0649988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 1.7562 0.9041 0.2744 0.1580 free energy = -0.312300578885E+04 energy without entropy= -0.312295848468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1473443E-01 (-0.2173852E-01) number of electron 1496.0000004 magnetization augmentation part 61.0741458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7810 2.0787 0.9642 0.4335 0.2711 0.1572 free energy = -0.312299105441E+04 energy without entropy= -0.312293352562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 7) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.8259888E-02 (-0.5473863E-02) number of electron 1496.0000005 magnetization augmentation part 61.0773953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.1869 0.9527 0.6287 0.1573 0.2624 0.3170 free energy = -0.312298279453E+04 energy without entropy= -0.312292964487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 8) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3845131E-02 (-0.1507631E-02) number of electron 1496.0000005 magnetization augmentation part 61.0708896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 2.2727 0.9546 0.9546 0.4393 0.1572 0.2785 0.2548 free energy = -0.312297894940E+04 energy without entropy= -0.312290820825E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4765391E-03 (-0.1140745E-02) number of electron 1496.0000005 magnetization augmentation part 61.0755819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7483 2.3042 1.0829 1.0829 0.5097 0.1572 0.3406 0.2637 0.2451 free energy = -0.312297847286E+04 energy without entropy= -0.312291531858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 10) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.7069298E-03 (-0.3980391E-03) number of electron 1496.0000005 magnetization augmentation part 61.0739176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 2.3057 1.2145 1.2145 0.7014 0.4630 0.1572 0.3095 0.2641 0.2353 free energy = -0.312297776593E+04 energy without entropy= -0.312291006409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 11) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1544980E-03 (-0.9017160E-04) number of electron 1496.0000005 magnetization augmentation part 61.0732507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 2.3279 1.3799 1.1623 0.7576 0.6207 0.4318 0.1572 0.3034 0.2630 0.2336 free energy = -0.312297761143E+04 energy without entropy= -0.312291144868E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 12) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.6513402E-04 (-0.4411822E-04) number of electron 1496.0000005 magnetization augmentation part 61.0738262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 2.4304 1.7115 1.0762 1.0762 0.7756 0.4583 0.1572 0.3184 0.2786 0.2611 0.2328 free energy = -0.312297754629E+04 energy without entropy= -0.312290941386E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 13) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.8932722E-04 (-0.1570699E-04) number of electron 1496.0000005 magnetization augmentation part 61.0740097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 2.5756 1.8030 1.1168 1.1168 0.8317 0.6836 0.4547 0.1572 0.3167 0.2332 0.2587 0.2737 free energy = -0.312297745697E+04 energy without entropy= -0.312290881283E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 14) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.2690573E-04 (-0.8396097E-05) number of electron 1496.0000005 magnetization augmentation part 61.0738580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8236 2.6186 1.8788 1.1719 0.9423 0.9423 0.8598 0.5995 0.4565 0.1572 0.3153 0.2727 0.2588 0.2333 free energy = -0.312297743006E+04 energy without entropy= -0.312290852991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 15) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.1068074E-04 (-0.5443259E-05) number of electron 1496.0000005 magnetization augmentation part 61.0740118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 2.6973 2.0224 1.1824 1.1824 1.0779 0.9601 0.6821 0.4808 0.4415 0.1572 0.3164 0.2333 0.2731 0.2589 free energy = -0.312297741938E+04 energy without entropy= -0.312290807702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 16) --------------------------------------- eigenvalue-minimisations : 1746 total energy-change (2. order) : 0.1226868E-04 (-0.9798780E-06) number of electron 1496.0000005 magnetization augmentation part 61.0737952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 3.0418 2.3803 1.6578 1.2431 0.9484 0.9484 0.8499 0.6488 0.4797 0.4497 0.1572 0.3159 0.2333 0.2729 0.2589 free energy = -0.312297740711E+04 energy without entropy= -0.312290747818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 17) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) : 0.5153765E-05 (-0.2582265E-05) number of electron 1496.0000005 magnetization augmentation part 61.0737952 magnetization free energy = -0.312297740196E+04 energy without entropy= -0.312290710403E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5874 2 -54.6510 3 -54.1694 4 -54.1771 5 -54.0247 6 -54.4849 7 -56.5954 8 -56.8117 9 -56.2945 10 -54.1950 11 -54.2231 12 -53.9127 13 -53.9602 14 -53.6500 15 -54.1814 16 -54.8553 17 -54.8263 18 -55.5495 19 -54.5682 20 -54.2876 21 -54.4235 22 -53.9632 23 -55.5821 24 -55.3185 25 -53.6535 26 -53.3453 27 -53.9667 28 -53.9825 29 -54.2435 30 -53.9307 31 -54.9029 32 -54.0836 33 -54.8591 34 -54.5804 35 -56.1299 36 -55.4749 37 -54.1965 38 -54.0088 39 -54.0615 40 -53.8447 41 -53.2878 42 -53.0085 43 -53.8520 44 -54.9207 45 -54.9379 46 -54.8106 47 -54.6752 48 -54.6686 49 -55.0161 50 -57.0815 51 -56.8640 52 -57.9304 53 -54.3830 54 -54.1507 55 -54.3220 56 -53.8785 57 -53.6997 58 -54.1276 59 -54.9046 60 -54.6396 61 -55.4575 62 -54.2862 63 -54.2591 64 -54.4335 65 -54.3750 66 -55.7530 67 -55.5034 68 -54.0313 69 -54.1573 70 -54.0775 71 -54.1425 72 -54.2985 73 -54.3674 74 -53.7665 75 -53.1827 76 -53.0158 77 -53.0363 78 -55.3605 79 -55.3138 80 -53.7657 81 -53.8632 82 -53.8550 83 -53.4537 84 -53.7064 85 -53.5990 86 -54.9887 87 -53.7454 88 -53.5697 89 -53.2719 90 -55.2360 91 -54.0833 92 -54.5728 93 -55.9793 94 -55.9577 95 -56.3336 96 -54.4710 97 -53.7651 98 -53.7638 99 -53.9259 100 -54.2488 101 -54.3478 102 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14.16392 11.88166 -0.713627 1.286957 -0.329378 16.51956 15.12788 12.82111 1.316247 0.296347 -0.345800 8.12725 15.05579 11.88242 0.879243 0.275174 0.308304 3.90586 14.37339 9.64153 0.443538 0.054842 1.977012 4.74714 12.72413 10.92693 0.340213 1.095316 0.233156 6.46211 10.65839 15.34793 -0.173094 -0.426162 -0.039941 6.42046 14.40609 13.31524 -0.271472 0.154939 1.104190 7.73619 15.60764 15.57637 -0.371680 -0.927295 0.481649 7.12286 10.94516 1.04543 0.047960 -0.031148 0.371722 8.62171 14.97108 0.79327 0.139027 -0.564414 -0.128775 8.01213 11.22320 5.53103 0.071771 0.367554 -0.238989 7.70866 10.97689 3.03874 -0.121041 0.396028 0.183388 9.17952 15.06079 2.65846 -0.092335 -0.006156 -0.264466 9.63513 15.09282 5.11891 0.039298 0.047097 -0.427147 5.14342 11.35108 7.43059 0.251090 0.100877 0.403356 7.37665 11.18820 7.57442 1.095099 -0.886201 -0.366688 7.50610 15.29953 6.57307 0.736828 0.871082 -0.933677 5.08891 15.60364 7.02980 0.299470 -1.237200 0.461520 0.81137 14.75763 6.08818 -1.137765 0.312089 -1.612029 2.61781 11.16890 6.07209 -0.290037 0.366187 0.392437 0.86079 10.26009 4.90665 0.020520 -0.667470 -0.367208 0.69957 9.47931 1.65748 0.417811 0.835235 0.074035 16.79992 10.58559 3.55018 -0.042866 -0.178783 -0.454511 0.67926 14.45781 2.10764 -0.284173 -0.054709 -0.236475 1.87507 13.41602 0.19133 -0.568037 -0.407542 -0.171391 2.73236 0.14286 7.69165 -0.384543 -0.597915 -0.679730 3.51591 16.52542 6.37669 0.955403 0.080760 -3.176206 3.82758 16.17088 8.02040 -0.297106 0.501699 -1.209539 2.28042 12.33535 9.24044 0.246835 -0.500172 -0.082162 1.17171 13.21589 9.82109 0.759717 0.666210 -0.105168 2.75013 13.49499 10.50139 0.569893 0.055028 0.170054 5.99758 3.95582 9.17715 0.346721 -0.389848 -0.272916 5.59344 1.90898 10.16051 -0.099599 -0.000894 0.759108 -0.01931 4.10722 17.02332 0.454119 -0.112974 0.411206 16.48806 7.73611 2.85048 0.166032 1.732514 1.846538 0.21863 11.96338 13.91896 0.074810 0.097498 0.120855 8.66764 16.57112 9.64216 -0.149837 0.850142 -0.333447 14.36757 11.31778 12.20965 0.595460 -1.565243 -0.795302 15.32745 6.79127 11.47773 -0.065168 4.504937 -1.287007 13.60412 5.54596 5.62658 -0.020638 0.081363 0.352839 4.47698 5.12524 4.59555 -1.403977 -1.958012 0.215927 8.56053 3.01818 15.63644 1.481929 -1.388071 1.480326 10.93812 0.98120 1.96510 0.592181 -0.177923 -0.343880 14.69859 15.34934 2.60785 0.043712 0.307099 0.078434 16.01836 8.59664 0.61089 -0.855456 0.175115 0.556720 6.45635 14.97406 1.49337 -1.385417 0.840071 -1.837565 1.93981 15.61270 1.13304 2.597379 -0.939829 -1.087483 1.22774 16.52548 10.25748 -0.316089 0.885573 -0.435459 5.02202 17.05262 2.71478 -1.660254 0.477221 0.269309 3.71384 12.43218 16.19532 -2.058941 -4.797645 -0.544430 1.17668 8.64011 17.13313 1.900161 0.414058 -0.755410 14.48451 2.97558 8.25436 -0.202616 0.062825 0.139771 3.97511 13.02523 6.08258 1.954623 1.018738 1.100786 7.35355 1.10182 12.00593 1.170023 1.676045 0.551540 4.18703 0.62237 8.92383 -1.399530 0.867029 -1.198681 9.04787 13.22868 6.76972 0.092250 0.218673 0.027600 16.83151 13.06371 4.13984 0.130162 -0.300772 -0.542935 10.68550 6.17595 14.29370 -0.502082 0.162263 0.052914 12.21567 5.53403 12.40137 0.796148 0.992068 0.310530 12.84153 10.38127 5.74852 -0.239111 0.023369 0.065216 11.29395 11.09825 7.21096 0.053377 -0.232215 -0.118599 15.48900 5.34048 13.17801 0.108275 0.001962 -0.710618 14.23616 3.54679 11.64910 0.079480 -1.111404 0.386900 4.45184 14.33444 12.62698 1.427374 -0.255521 -1.385637 5.67161 0.10676 13.01069 -0.194390 0.308821 0.720534 4.56758 8.60223 11.08302 -0.000814 -0.300749 0.296276 6.44702 9.75781 11.86910 -1.031707 -0.511791 0.548295 5.64496 11.66159 12.17308 1.004755 -0.455729 0.657308 7.92047 11.66299 12.36760 1.121492 -1.329455 -0.921077 14.50298 16.75387 14.53554 -0.155106 0.914417 0.191272 16.90017 5.75015 1.56672 0.567212 -0.512086 -0.358241 13.65669 17.04556 6.18308 0.394659 -0.822000 -0.077401 15.35007 9.11849 12.21952 -0.372528 -0.131800 -0.183031 13.32473 11.14529 16.27197 0.096557 0.088787 0.400894 9.52262 1.64134 0.25109 0.365657 0.085926 -0.712688 12.05867 15.56903 12.17902 0.917652 0.232095 -0.584237 4.22264 14.61149 1.43640 -0.643141 1.097688 -3.124499 10.09706 5.30362 10.50609 -0.186899 -0.142222 0.355094 2.12884 10.76159 16.87081 0.024625 -0.108884 -0.004280 8.05425 12.92786 1.30695 -0.301321 -0.578253 0.302150 5.36399 1.08080 10.74098 1.145613 0.540095 0.635349 ----------------------------------------------------------------------------------- total drift: 0.013410 0.151801 -0.016357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3122.9774019585 eV energy without entropy= -3122.9071040262 energy(sigma->0) = -3122.95396931 d Force = 0.1067234E+01[-0.170E+00, 0.230E+01] d Energy = 0.1086091E+01-0.189E-01 d Force = 0.3101377E+03[ 0.305E+03, 0.315E+03] d Ewald = 0.3101697E+03-0.320E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5364410E+01 (-0.1138725E+03) number of electron 1496.0000014 magnetization augmentation part 61.2479175 magnetization free energy = -0.312834181722E+04 energy without entropy= -0.312835958159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.3492513E+01 (-0.3534691E+01) number of electron 1496.0000016 magnetization augmentation part 61.3427446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5527 0.5527 free energy = -0.313183433031E+04 energy without entropy= -0.313191038366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1354643E+01 (-0.4004466E+00) number of electron 1496.0000015 magnetization augmentation part 61.3501927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 0.8208 0.4394 free energy = -0.313047968759E+04 energy without entropy= -0.313050633091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.6537149E-01 (-0.1653169E+00) number of electron 1496.0000018 magnetization augmentation part 61.2765560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6498 1.0577 0.5588 0.3327 free energy = -0.313041431610E+04 energy without entropy= -0.313036425856E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.4272842E-01 (-0.1923381E+00) number of electron 1496.0000014 magnetization augmentation part 61.2696250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 1.7212 0.9769 0.3522 0.2404 free energy = -0.313037158768E+04 energy without entropy= -0.313042798371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 6) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.2537773E-01 (-0.3706506E+00) number of electron 1496.0000015 magnetization augmentation part 61.3039810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7693 1.9653 0.9799 0.4200 0.2818 0.1995 free energy = -0.313039696541E+04 energy without entropy= -0.313046652690E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 7) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1753692E+00 (-0.4194885E-01) number of electron 1496.0000016 magnetization augmentation part 61.2757021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7775 2.1445 0.8508 0.8508 0.3604 0.2406 0.2181 free energy = -0.313022159621E+04 energy without entropy= -0.313017406211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1248937E-01 (-0.9785371E-02) number of electron 1496.0000015 magnetization augmentation part 61.2613741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7777 2.2326 0.9749 0.9749 0.4783 0.3271 0.2280 0.2280 free energy = -0.313020910683E+04 energy without entropy= -0.313015408484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 9) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.3341138E-03 (-0.3042571E-02) number of electron 1496.0000015 magnetization augmentation part 61.2671642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 2.2688 1.0569 1.0569 0.6685 0.3812 0.2215 0.2348 0.3181 free energy = -0.313020877272E+04 energy without entropy= -0.313016165213E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1496385E-02 (-0.9387742E-03) number of electron 1496.0000015 magnetization augmentation part 61.2702329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7813 2.2688 1.3356 0.9416 0.8477 0.5344 0.2221 0.2338 0.3446 0.3027 free energy = -0.313020727634E+04 energy without entropy= -0.313015321296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 11) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.4180309E-03 (-0.2842342E-03) number of electron 1496.0000015 magnetization augmentation part 61.2695366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8394 2.3130 1.7879 0.9725 0.9725 0.7646 0.4947 0.2221 0.2340 0.3358 0.2971 free energy = -0.313020685831E+04 energy without entropy= -0.313015617931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.2967809E-04 (-0.9974744E-04) number of electron 1496.0000015 magnetization augmentation part 61.2695053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 2.4570 1.8513 0.9911 0.9911 0.9022 0.5283 0.4983 0.3363 0.2223 0.2336 0.2949 free energy = -0.313020688798E+04 energy without entropy= -0.313015480726E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 13) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.4268427E-04 (-0.3621642E-04) number of electron 1496.0000015 magnetization augmentation part 61.2697810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 2.5560 1.8766 1.0539 1.0539 0.8231 0.7434 0.4899 0.2223 0.2335 0.3542 0.2969 0.3214 free energy = -0.313020693067E+04 energy without entropy= -0.313015549309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 14) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2066964E-04 (-0.1144778E-04) number of electron 1496.0000015 magnetization augmentation part 61.2701211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 2.6137 1.9102 1.1717 1.1717 0.9088 0.9088 0.5842 0.5054 0.2223 0.2336 0.3397 0.2961 0.2961 free energy = -0.313020691000E+04 energy without entropy= -0.313015512293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 15) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.3007503E-04 (-0.4359788E-05) number of electron 1496.0000015 magnetization augmentation part 61.2699617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 2.6574 2.0776 1.3150 1.3150 0.8780 0.8780 0.8650 0.5329 0.5008 0.2223 0.2336 0.3390 0.2965 0.2965 free energy = -0.313020694007E+04 energy without entropy= -0.313015506387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 16) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.2884243E-04 (-0.2637982E-05) number of electron 1496.0000015 magnetization augmentation part 61.2698866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 2.6996 2.2036 1.3872 1.3872 0.8967 0.8967 0.8345 0.7395 0.5090 0.5090 0.2223 0.2336 0.3387 0.2964 0.2964 free energy = -0.313020696892E+04 energy without entropy= -0.313015517192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 17) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1437188E-04 (-0.1240106E-05) number of electron 1496.0000015 magnetization augmentation part 61.2698860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 2.8306 2.3537 1.5578 1.3016 1.1033 1.1033 0.8436 0.8436 0.5334 0.5334 0.4634 0.2223 0.2336 0.3386 0.2964 0.2964 free energy = -0.313020698329E+04 energy without entropy= -0.313015518749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 18) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.1445931E-04 (-0.8191930E-06) number of electron 1496.0000015 magnetization augmentation part 61.2699168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 3.1522 2.4779 1.5925 1.5925 1.1562 0.9421 0.9421 0.8134 0.8134 0.5110 0.5110 0.4300 0.2223 0.2336 0.3387 0.2964 0.2964 free energy = -0.313020699775E+04 energy without entropy= -0.313015511061E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 19) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.7275550E-05 (-0.6893203E-06) number of electron 1496.0000015 magnetization augmentation part 61.2699168 magnetization free energy = -0.313020700502E+04 energy without entropy= -0.313015520339E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5457 2 -54.5411 3 -54.2397 4 -54.0667 5 -53.9383 6 -54.3686 7 -56.5247 8 -56.5897 9 -56.3072 10 -54.0959 11 -54.2222 12 -53.9289 13 -53.9855 14 -53.7090 15 -54.2216 16 -54.8684 17 -54.8615 18 -55.5824 19 -54.6306 20 -54.3464 21 -54.4647 22 -54.0318 23 -55.6591 24 -55.3540 25 -53.6777 26 -53.3875 27 -53.9697 28 -53.9717 29 -54.2516 30 -54.0108 31 -54.8102 32 -54.1004 33 -54.7698 34 -54.5044 35 -55.9954 36 -55.4295 37 -54.1230 38 -53.9370 39 -53.9909 40 -53.8042 41 -53.3752 42 -53.0325 43 -53.7793 44 -54.8511 45 -54.8748 46 -54.7712 47 -54.6432 48 -54.6303 49 -54.9927 50 -57.0801 51 -56.9165 52 -57.8915 53 -54.3860 54 -54.1439 55 -54.3330 56 -53.8783 57 -53.6955 58 -54.1350 59 -54.8888 60 -54.6627 61 -55.4428 62 -54.2863 63 -54.2475 64 -54.4267 65 -54.3675 66 -55.7352 67 -55.4342 68 -53.9597 69 -54.0853 70 -54.0238 71 -54.0763 72 -54.2355 73 -54.2961 74 -53.6299 75 -53.1415 76 -52.9508 77 -52.8890 78 -55.1390 79 -55.2440 80 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-0.482265 0.90195 15.95155 12.31439 -0.893130 -0.241788 -0.338415 0.40318 14.21895 11.87751 -1.065398 1.809330 -0.383330 16.54537 15.12519 12.85205 0.920276 0.495766 -0.328636 8.16876 15.08520 11.87985 0.216111 0.029300 -0.269040 3.89118 14.36275 9.70497 0.801374 0.368630 1.774638 4.75573 12.76995 10.94030 0.265787 1.033229 0.323639 6.46732 10.64995 15.36372 -0.170888 -0.204310 -0.109445 6.37884 14.43784 13.36017 -0.410994 0.314073 0.877736 7.71629 15.58969 15.62153 -0.393753 -0.394287 0.547007 7.13024 10.94042 1.07535 -0.042880 -0.197462 0.342840 8.63756 14.94881 0.79709 0.036146 -0.797926 -0.228253 8.00167 11.23616 5.52892 0.119113 0.285574 -0.195226 7.69975 10.99195 3.04683 -0.166730 0.168497 0.080715 9.17571 15.06641 2.63930 -0.060271 -0.000100 -0.263131 9.64230 15.10804 5.09971 0.066354 0.022595 -0.393326 5.15299 11.33725 7.42294 0.540191 0.166521 0.506646 7.41276 11.18980 7.53633 1.168230 -0.550375 -0.378272 7.50860 15.30080 6.54715 0.967073 1.170921 -1.012991 5.09023 15.59755 7.03272 0.631791 -1.466023 0.575956 0.77370 14.76101 6.10525 -0.929678 0.001974 -1.167194 2.60090 11.15560 6.05685 -0.302798 0.414007 0.502288 0.83637 10.24206 4.88688 -0.027434 0.029307 0.074718 0.71605 9.47344 1.65342 0.317270 0.212364 0.032187 16.79402 10.56204 3.53434 -0.093972 -0.130693 -0.402606 0.65893 14.44839 2.08754 -0.320570 -0.215923 -0.212769 1.84900 13.40885 0.17114 -0.393069 -0.309391 -0.339498 2.75711 0.16257 7.62537 -0.903093 0.594222 0.132866 3.51018 16.54882 6.30925 -0.115779 -0.378233 -1.104826 3.85425 16.20101 7.99090 -0.700054 0.522401 -1.323172 2.27436 12.33450 9.23715 0.297393 -0.630894 0.011255 1.18442 13.22369 9.82758 0.853773 0.650687 -0.226045 2.73406 13.48606 10.49999 0.772856 0.072382 0.271383 5.99977 3.95174 9.17173 0.239642 -0.261478 -0.316382 5.59457 1.92205 10.19595 0.034462 0.453195 0.349661 -0.00731 4.11384 17.04208 -0.276268 1.055677 0.872937 16.44330 7.75656 2.87318 -0.696169 -0.694954 -0.008317 0.21478 11.97406 13.92046 -0.198456 0.224753 0.263901 8.66920 16.59109 9.64973 -0.109579 0.595894 -0.457350 14.37619 11.30868 12.20414 0.128431 0.653280 0.278342 15.35449 6.84004 11.45509 0.912219 0.096123 -0.482111 13.60163 5.53877 5.63880 -0.121338 -0.020617 0.375021 4.47648 5.10729 4.57178 0.211839 -1.097089 0.431440 8.56274 2.98031 15.66586 -1.703817 0.243728 -1.065288 10.95930 0.94021 1.95153 0.370970 0.134422 -0.454239 14.69001 15.34056 2.61355 -0.123517 0.415329 -0.309782 16.03273 8.58204 0.58605 -0.669261 0.462708 -0.216966 6.41767 14.98409 1.44286 6.976717 -0.418520 2.653977 1.99903 15.59870 1.14020 -4.859927 1.207184 2.265980 1.19496 16.53894 10.25359 0.298636 -0.113500 -0.329975 4.99067 17.03355 2.70529 -0.171979 1.125530 -0.418374 3.69976 12.40617 16.20129 -1.092541 -2.702126 -0.429554 1.22902 8.63315 17.14078 -0.854885 -2.651892 1.700830 14.47881 2.98513 8.27673 -0.381777 0.008318 0.244112 4.03765 13.00994 6.07372 0.536238 -0.142941 0.857253 7.35541 1.12626 11.98362 5.278270 4.366945 3.327178 4.16020 0.63620 8.93723 0.353799 -0.406813 2.198316 9.05044 13.24742 6.76869 0.590936 0.258722 -0.408321 16.83376 13.04474 4.12630 0.026813 -0.103710 -0.482823 10.65628 6.18539 14.31454 -0.486472 0.194434 -0.009980 12.27297 5.56234 12.41825 -0.202337 1.148897 -0.559232 12.84259 10.38129 5.75203 -0.238751 0.059306 0.180089 11.29108 11.08747 7.21904 0.154842 -0.165509 -0.127294 15.45269 5.37169 13.12062 0.371103 0.089016 -0.443309 14.24295 3.48504 11.64814 0.181652 -1.085173 0.263903 4.46993 14.29199 12.58249 1.758683 0.065393 -1.917288 5.66035 0.14644 13.00687 0.030974 0.056809 0.974144 4.56056 8.57505 11.09717 0.072684 -0.234353 0.209673 6.42054 9.76008 11.89233 -0.786305 -0.841285 0.392124 5.67094 11.66818 12.18663 0.998109 -0.041127 0.534077 7.96086 11.63215 12.37144 0.667984 -1.104441 -1.195602 14.49920 16.75165 14.56986 0.174717 0.800396 0.136444 16.87116 5.76628 1.59547 1.025200 -0.908323 -1.102948 13.64903 17.04051 6.18701 -0.019997 -0.367698 0.085970 15.36417 9.12912 12.20935 -0.404464 0.123559 0.217636 13.32412 11.15727 16.26810 -0.254070 -0.075710 0.166767 9.50944 1.62627 0.24212 0.059138 -0.400274 -0.048260 12.04874 15.57575 12.17331 0.118181 -0.174757 -0.368669 4.22969 14.62385 1.39490 -1.257520 -0.823396 0.851029 10.09501 5.30104 10.51423 -0.291669 0.078245 0.327274 2.12644 10.75285 16.87072 0.238186 0.048085 -0.159590 8.05223 12.90191 1.31326 0.004085 0.119609 0.342025 5.37827 1.10935 10.77348 0.996388 -0.052137 0.843910 ----------------------------------------------------------------------------------- total drift: 0.017107 0.091233 -0.000803 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3130.2070050225 eV energy without entropy= -3130.1552033867 energy(sigma->0) = -3130.18973781 d Force = 0.6973465E+01[ 0.151E+01, 0.124E+02] d Energy = 0.7229603E+01-0.256E+00 d Force = 0.5373960E+03[ 0.516E+03, 0.559E+03] d Ewald = 0.5378107E+03-0.415E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -7.229603 1 .order -6.973465 -12.439577 -1.507353 (g-gl).g = 0.391E+02 g.g = 0.416E+02 gl.gl = 0.517E+02 g(Force) = 0.416E+02 g(Stress)= 0.000E+00 ortho =-0.125E+01 gamma = 0.75586 trial = 0.30596 opt step = 0.34242 (harmonic = 0.34815) maximal distance =0.08335783 next E = -3130.297230 (d E = -7.31983) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6525467E-01 (-0.1632313E+01) number of electron 1495.9999990 magnetization augmentation part 61.2922149 magnetization free energy = -0.313027225241E+04 energy without entropy= -0.313022496852E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.6962239E-01 (-0.7652670E-01) number of electron 1495.9999990 magnetization augmentation part 61.2909637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2590 0.2590 free energy = -0.313034187480E+04 energy without entropy= -0.313031624937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3622242E-01 (-0.5393398E-01) number of electron 1495.9999990 magnetization augmentation part 61.3030124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4053 0.6567 0.1539 free energy = -0.313030565238E+04 energy without entropy= -0.313026521033E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4572401E-02 (-0.4066593E-02) number of electron 1495.9999990 magnetization augmentation part 61.2981274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5229 1.0970 0.3278 0.1440 free energy = -0.313030107998E+04 energy without entropy= -0.313025354993E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4374832E-02 (-0.2913008E-02) number of electron 1495.9999990 magnetization augmentation part 61.2957778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7796 1.8273 0.8700 0.2778 0.1432 free energy = -0.313029670515E+04 energy without entropy= -0.313024761490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 6) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.7100314E-03 (-0.9602252E-03) number of electron 1495.9999990 magnetization augmentation part 61.2995673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 2.0920 0.9331 0.1430 0.3553 0.2681 free energy = -0.313029741518E+04 energy without entropy= -0.313025360766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1056141E-02 (-0.6730362E-03) number of electron 1495.9999990 magnetization augmentation part 61.2962322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.1894 0.9294 0.6101 0.1430 0.2855 0.2457 free energy = -0.313029635904E+04 energy without entropy= -0.313024467541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 8) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2780050E-03 (-0.2148449E-03) number of electron 1495.9999990 magnetization augmentation part 61.2962719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 2.2503 0.9125 0.9125 0.4246 0.1430 0.2789 0.2396 free energy = -0.313029608104E+04 energy without entropy= -0.313024776582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 9) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2331252E-04 (-0.6329417E-04) number of electron 1495.9999990 magnetization augmentation part 61.2963285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.3039 1.0969 1.0969 0.5394 0.1430 0.3381 0.2759 0.2359 free energy = -0.313029605772E+04 energy without entropy= -0.313024718228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3022465E-04 (-0.1755648E-04) number of electron 1495.9999990 magnetization augmentation part 61.2965135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7796 2.3137 1.2533 1.2533 0.7298 0.4979 0.1430 0.3161 0.2749 0.2345 free energy = -0.313029602750E+04 energy without entropy= -0.313024740222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 11) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.2137429E-05 (-0.4657499E-05) number of electron 1495.9999990 magnetization augmentation part 61.2965135 magnetization free energy = -0.313029602536E+04 energy without entropy= -0.313024720351E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5415 2 -54.5285 3 -54.2487 4 -54.0555 5 -53.9295 6 -54.3560 7 -56.5167 8 -56.5662 9 -56.3086 10 -54.0861 11 -54.2242 12 -53.9314 13 -53.9885 14 -53.7151 15 -54.2263 16 -54.8707 17 -54.8650 18 -55.5864 19 -54.6384 20 -54.3541 21 -54.4699 22 -54.0399 23 -55.6688 24 -55.3595 25 -53.6822 26 -53.3941 27 -53.9707 28 -53.9717 29 -54.2534 30 -54.0202 31 -54.8001 32 -54.1001 33 -54.7651 34 -54.5011 35 -55.9830 36 -55.4259 37 -54.1161 38 -53.9300 39 -53.9844 40 -53.8010 41 -53.3863 42 -53.0349 43 -53.7722 44 -54.8368 45 -54.8619 46 -54.7626 47 -54.6349 48 -54.6218 49 -54.9855 50 -57.0761 51 -56.9185 52 -57.8847 53 -54.3853 54 -54.1421 55 -54.3334 56 -53.8773 57 -53.6940 58 -54.1349 59 -54.8861 60 -54.6646 61 -55.4404 62 -54.2858 63 -54.2457 64 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144 -54.3421 145 -54.6753 146 -54.4557 147 -55.3188 148 -53.8488 149 -54.3100 150 -54.1798 151 -54.2964 152 -55.1337 153 -55.6090 154 -54.3834 155 -54.0081 156 -54.1173 157 -53.8954 158 -54.2899 159 -53.8951 160 -53.8239 161 -53.2020 162 -53.0356 163 -52.7599 164 -55.0156 165 -55.2443 166 -53.8720 167 -53.6594 168 -53.9906 169 -53.6243 170 -52.8710 171 -53.1207 172 -54.8667 173 -54.5688 174 -54.7075 175 -54.5205 176 -54.3641 177 -54.3974 178 -54.8177 179 -56.8569 180 -56.7378 181 -57.5337 182 -53.6902 183 -53.5581 184 -53.4993 185 -53.2832 186 -53.3283 187 -53.3607 188 -53.9814 189 -53.8787 190 -54.6739 191 -53.8702 192 -53.7057 193 -53.7336 194 -53.5232 195 -55.0094 196 -55.1320 197 -54.1079 198 -54.0460 199 -53.6908 200 -54.4584 201 -55.1579 202 -54.9605 203 -54.5278 204 -54.8797 205 -55.3997 206 -55.2487 207 -54.7672 208 -55.4532 209 -53.7467 210 -53.6910 211 -53.8124 212 -53.5092 213 -53.6710 214 -54.2132 215 -54.4971 216 -53.8199 217 -54.6261 218 -54.9108 219 -54.1721 220 -55.6182 221 -55.5427 222 -56.7576 223 -55.6869 224 -58.5847 225 -55.2073 226 -55.0093 227 -54.4883 228 -55.1920 229 -54.6436 230 -54.0620 231 -55.1051 232 -54.7439 233 -55.4229 234 -54.3359 235 -54.1780 236 -54.4141 237 -54.3585 238 -55.4626 239 -55.4551 240 -54.3697 241 -54.5900 242 -54.9548 243 -54.9416 244 -55.9666 245 -54.9272 246 -54.9826 247 -54.6630 248 -54.8762 249 -54.2581 250 -55.1126 251 -55.2803 252 -53.9249 253 -53.7894 254 -54.0119 255 -54.0895 256 -53.0505 257 -54.2476 258 -55.1693 259 -37.1067 260 -37.9837 261 -35.9409 262 -37.0472 263 -36.6976 264 -37.1843 265 -38.1374 266 -38.1255 267 -37.6299 268 -37.9229 269 -38.0274 270 -37.5416 271 -37.2494 272 -37.1782 273 -37.5376 274 -37.2829 275 -37.6741 276 -39.6784 277 -37.7777 278 -37.1004 279 -37.6541 280 -37.2487 281 -36.8913 282 -37.5962 283 -37.7725 284 -37.0825 285 -36.7472 286 -37.1076 287 -36.6282 288 -38.0130 289 -37.7327 290 -37.5338 291 -37.1941 292 -37.2296 293 -36.9982 294 -38.1858 295 -38.2228 296 -37.6607 297 -37.7142 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-0.389389 5.15413 11.33561 7.42203 0.573627 0.174107 0.519139 7.41706 11.18999 7.53179 1.176183 -0.508665 -0.378740 7.50889 15.30095 6.54406 0.990772 1.206459 -1.024252 5.09039 15.59682 7.03307 0.673431 -1.491270 0.588303 0.76921 14.76141 6.10729 -0.903912 -0.034208 -1.116629 2.59888 11.15401 6.05503 -0.304749 0.419568 0.515395 0.83346 10.23991 4.88452 -0.030557 0.105912 0.124759 0.71801 9.47274 1.65294 0.305545 0.133284 0.027897 16.79332 10.55923 3.53246 -0.100157 -0.125088 -0.396510 0.65651 14.44727 2.08515 -0.324334 -0.234107 -0.210570 1.84590 13.40800 0.16874 -0.372332 -0.296219 -0.359742 2.76006 0.16492 7.61748 -0.964556 0.756681 0.227796 3.50950 16.55161 6.30122 -0.215061 -0.422101 -0.897180 3.85743 16.20460 7.98738 -0.746857 0.525546 -1.333724 2.27364 12.33440 9.23676 0.303390 -0.648299 0.020577 1.18594 13.22462 9.82836 0.864671 0.648541 -0.241037 2.73214 13.48500 10.49982 0.796919 0.075027 0.283615 6.00004 3.95126 9.17109 0.226736 -0.246348 -0.321335 5.59471 1.92361 10.20017 0.050719 0.511647 0.297001 -0.00588 4.11463 17.04432 -0.357391 1.187679 0.920435 16.43797 7.75900 2.87588 -0.770034 -0.928360 -0.204978 0.21433 11.97533 13.92063 -0.229864 0.240269 0.280891 8.66939 16.59347 9.65063 -0.104421 0.563466 -0.472865 14.37722 11.30760 12.20348 0.061799 0.970833 0.433770 15.35772 6.84585 11.45240 1.076849 -0.622644 -0.361764 13.60133 5.53792 5.64025 -0.132790 -0.032325 0.377269 4.47642 5.10515 4.56895 0.382420 -1.008319 0.458205 8.56300 2.97580 15.66936 -2.217025 0.491848 -1.455851 10.96182 0.93533 1.94991 0.343964 0.171661 -0.474145 14.68898 15.33951 2.61423 -0.142082 0.428133 -0.356080 16.03444 8.58030 0.58308 -0.645922 0.498622 -0.301445 6.41306 14.98529 1.43685 8.566258 -0.625490 3.429839 2.00608 15.59704 1.14106 -6.214943 1.618346 2.880840 1.19106 16.54055 10.25313 0.373643 -0.231594 -0.312843 4.98694 17.03128 2.70416 0.002432 1.197636 -0.496011 3.69809 12.40307 16.20200 -0.950433 -2.389636 -0.405984 1.23526 8.63232 17.14169 -1.244564 -3.105424 2.072468 14.47813 2.98626 8.27940 -0.402771 0.001641 0.256225 4.04510 13.00811 6.07267 0.341372 -0.310996 0.809477 7.35563 1.12917 11.98096 5.881766 4.777739 3.704734 4.15700 0.63785 8.93883 0.525527 -0.514357 2.492861 9.05074 13.24965 6.76857 0.651818 0.263373 -0.458911 16.83403 13.04248 4.12469 0.014101 -0.079804 -0.475406 10.65280 6.18651 14.31703 -0.484992 0.196054 -0.015390 12.27979 5.56571 12.42026 -0.334168 1.174651 -0.677149 12.84272 10.38129 5.75245 -0.238781 0.063578 0.192838 11.29074 11.08619 7.22001 0.165991 -0.157692 -0.128769 15.44837 5.37540 13.11378 0.404354 0.098732 -0.409700 14.24376 3.47769 11.64802 0.193157 -1.085779 0.251913 4.47209 14.28693 12.57719 1.790348 0.120237 -1.967015 5.65901 0.15116 13.00641 0.054552 0.032331 1.002186 4.55972 8.57182 11.09886 0.080830 -0.226465 0.201029 6.41739 9.76035 11.89510 -0.758217 -0.877852 0.374381 5.67404 11.66896 12.18824 0.996569 0.002907 0.517051 7.96567 11.62848 12.37190 0.616315 -1.078595 -1.226654 14.49874 16.75139 14.57395 0.215615 0.789521 0.128361 16.86770 5.76821 1.59889 1.088400 -0.967444 -1.199877 13.64812 17.03990 6.18747 -0.070091 -0.313425 0.105246 15.36585 9.13039 12.20814 -0.405137 0.154384 0.268767 13.32404 11.15869 16.26764 -0.296495 -0.093977 0.138253 9.50787 1.62448 0.24105 0.025996 -0.464190 0.040138 12.04756 15.57655 12.17263 0.015325 -0.226546 -0.341973 4.23054 14.62533 1.38996 -1.314075 -1.050807 1.295030 10.09477 5.30073 10.51520 -0.304000 0.105078 0.323497 2.12616 10.75181 16.87071 0.257194 0.074298 -0.170285 8.05198 12.89882 1.31401 0.049047 0.209230 0.351090 5.37997 1.11275 10.77736 0.972920 -0.125597 0.873361 ----------------------------------------------------------------------------------- total drift: 0.003564 0.089642 0.020829 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3130.2960253605 eV energy without entropy= -3130.2472035086 energy(sigma->0) = -3130.27975141 d Force = 0.8835538E-01[-0.287E-02, 0.180E+00] d Energy = 0.8902034E-01-0.665E-03 d Force = 0.6114765E+02[ 0.608E+02, 0.615E+02] d Ewald = 0.6114849E+02-0.843E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4681990E+01 (-0.8944613E+02) number of electron 1495.9999710 magnetization augmentation part 61.2551225 magnetization free energy = -0.313497801799E+04 energy without entropy= -0.313491653245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.2686267E+01 (-0.3010490E+01) number of electron 1495.9999709 magnetization augmentation part 61.2910387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5278 0.5278 free energy = -0.313766428526E+04 energy without entropy= -0.313776625916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.7178583E+00 (-0.4160576E+00) number of electron 1495.9999715 magnetization augmentation part 61.3165446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5660 0.8180 0.3140 free energy = -0.313694642694E+04 energy without entropy= -0.313698984012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1447026E+00 (-0.2019190E+00) number of electron 1495.9999712 magnetization augmentation part 61.2381309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6012 0.9230 0.6481 0.2326 free energy = -0.313680172430E+04 energy without entropy= -0.313676453022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 5) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) : 0.9799459E-01 (-0.2641439E+00) number of electron 1495.9999710 magnetization augmentation part 61.2582764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 1.6320 0.9922 0.3461 0.1954 free energy = -0.313670372971E+04 energy without entropy= -0.313672086366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.7723039E-02 (-0.9149896E-01) number of electron 1495.9999716 magnetization augmentation part 61.2595977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7702 2.0059 1.0112 0.3652 0.2778 0.1910 free energy = -0.313671145275E+04 energy without entropy= -0.313670014860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1034408E+00 (-0.7816950E-01) number of electron 1495.9999712 magnetization augmentation part 61.2468202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7651 2.1652 0.9740 0.6805 0.3415 0.2443 0.1850 free energy = -0.313660801192E+04 energy without entropy= -0.313657342121E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 8) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.8608951E-02 (-0.6353045E-02) number of electron 1495.9999712 magnetization augmentation part 61.2470120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 2.2527 0.9670 0.9670 0.4105 0.3248 0.2444 0.1851 free energy = -0.313659940297E+04 energy without entropy= -0.313655259111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 9) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.2540568E-02 (-0.2514726E-02) number of electron 1495.9999712 magnetization augmentation part 61.2445597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7788 2.2850 1.1198 1.1198 0.6002 0.3622 0.3153 0.1853 0.2427 free energy = -0.313659686240E+04 energy without entropy= -0.313655392266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5943549E-03 (-0.8265325E-03) number of electron 1495.9999712 magnetization augmentation part 61.2461165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7684 2.2749 1.1963 1.1963 0.6885 0.4882 0.1853 0.2421 0.3284 0.3156 free energy = -0.313659626805E+04 energy without entropy= -0.313654303053E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.4105743E-03 (-0.2668105E-03) number of electron 1495.9999712 magnetization augmentation part 61.2488082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 2.2911 1.5042 0.9609 0.9609 0.6849 0.3920 0.1853 0.2422 0.3150 0.2942 free energy = -0.313659585748E+04 energy without entropy= -0.313655182923E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1629114E-03 (-0.9598075E-04) number of electron 1495.9999712 magnetization augmentation part 61.2469822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8189 2.3873 1.7373 1.0993 1.0993 0.7467 0.5437 0.1853 0.3683 0.2418 0.3135 0.2853 free energy = -0.313659569456E+04 energy without entropy= -0.313654899124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 13) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1921639E-05 (-0.9931955E-04) number of electron 1495.9999712 magnetization augmentation part 61.2477399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8072 2.4946 1.8262 1.0995 1.0995 0.8206 0.5856 0.1853 0.3886 0.3539 0.2416 0.2954 0.2954 free energy = -0.313659569649E+04 energy without entropy= -0.313655021882E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5597979E-04 (-0.4656889E-04) number of electron 1495.9999712 magnetization augmentation part 61.2477858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 2.5630 1.8768 1.0094 1.0094 0.9008 0.9008 0.5602 0.1853 0.3736 0.3297 0.2415 0.2862 0.2862 free energy = -0.313659564051E+04 energy without entropy= -0.313655006724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 15) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.1019184E-04 (-0.5050906E-05) number of electron 1495.9999712 magnetization augmentation part 61.2476986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 2.6022 1.9723 1.1552 1.1552 1.0146 1.0146 0.6365 0.5610 0.1853 0.3639 0.3374 0.2415 0.2863 0.2863 free energy = -0.313659563031E+04 energy without entropy= -0.313655090141E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 16) --------------------------------------- eigenvalue-minimisations : 1935 total energy-change (2. order) : 0.9614931E-05 (-0.2845501E-05) number of electron 1495.9999712 magnetization augmentation part 61.2476986 magnetization free energy = -0.313659562070E+04 energy without entropy= -0.313655140853E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5547 2 -54.4454 3 -54.3274 4 -54.0444 5 -53.9268 6 -54.3510 7 -56.5211 8 -56.4910 9 -56.2873 10 -54.0791 11 -54.3019 12 -53.9447 13 -53.9787 14 -53.7644 15 -54.2528 16 -54.9208 17 -54.9211 18 -55.6187 19 -54.7041 20 -54.4196 21 -54.5183 22 -54.0885 23 -55.7441 24 -55.4395 25 -53.7891 26 -53.5155 27 -54.0203 28 -54.0100 29 -54.3077 30 -54.0954 31 -54.7850 32 -54.1025 33 -54.8142 34 -54.5158 35 -55.9820 36 -55.2860 37 -53.9912 38 -53.7852 39 -53.8230 40 -53.6249 41 -53.5223 42 -53.0751 43 -53.6237 44 -54.8203 45 -54.8569 46 -54.7627 47 -54.6362 48 -54.6166 49 -54.9912 50 -57.0805 51 -56.9737 52 -57.8761 53 -54.3986 54 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0.037799 0.056919 9.17186 15.07120 2.62011 -0.054094 -0.094416 -0.167469 9.64917 15.12126 5.07910 0.099516 0.004414 -0.342726 5.16736 11.32733 7.42203 0.641182 0.109840 0.526634 7.45630 11.18566 7.49971 1.066998 -0.073067 -0.392106 7.52143 15.31491 6.51396 0.711665 0.760891 -0.368633 5.09864 15.57623 7.04158 0.746238 -1.320070 0.526269 0.73177 14.76352 6.10776 -0.733249 -0.175815 -0.846839 2.58316 11.14877 6.04940 -0.067710 0.292926 0.540099 0.81518 10.22781 4.87134 -0.039812 0.511424 0.398422 0.73342 9.46987 1.65026 0.255210 -0.428763 -0.065795 16.78790 10.54057 3.51654 -0.183991 -0.166742 -0.282819 0.63807 14.43782 2.06810 -0.270656 -0.299592 -0.259943 1.82272 13.39953 0.15002 -0.277052 -0.070027 -0.427650 2.76781 0.18757 7.57125 -0.839255 0.281722 0.187505 3.50296 16.56424 6.24197 -0.652467 -0.719101 0.289707 3.86896 16.23242 7.95130 -0.299839 0.298875 -0.818022 2.27246 12.32677 9.23457 0.327117 -0.685905 0.170545 1.20462 13.23735 9.83053 0.934564 0.551555 -0.302067 2.72895 13.47925 10.50186 0.885650 0.083959 0.203232 6.00410 3.94560 9.16363 0.126290 -0.093504 -0.303991 5.59608 1.93873 10.22942 0.321463 0.856705 0.244272 -0.00093 4.13232 17.06804 0.187931 0.312460 0.322489 16.39678 7.76399 2.89035 -0.794445 -1.342726 -0.689823 0.20902 11.98577 13.92477 -0.318446 0.229038 0.296725 8.66941 16.61422 9.65107 0.117309 0.075608 -0.373670 14.38423 11.31140 12.20412 -0.090948 1.558941 0.654582 15.38922 6.87495 11.43186 1.736875 -3.311878 0.032250 13.59806 5.53228 5.65330 -0.198394 -0.128715 0.385865 4.48018 5.08107 4.55644 1.096169 -0.334052 0.354089 8.54067 2.95329 15.67524 -1.135151 0.270839 -0.928894 10.98110 0.90707 1.93482 0.133077 0.402898 -0.607271 14.68115 15.33769 2.61456 -0.246250 0.368423 -0.608469 16.03802 8.57496 0.56157 -0.514905 0.723666 -1.100583 6.47720 14.98591 1.43680 -1.285165 0.464569 -0.984037 1.98243 15.60424 1.17745 0.743319 -0.527817 -0.252031 1.17102 16.54794 10.24689 0.609278 -0.702781 -0.322633 4.96393 17.03021 2.69182 0.921611 1.054773 -0.975073 3.67747 12.35814 16.20201 1.846094 3.965842 0.356976 1.26026 8.59365 17.16970 0.690979 -0.883796 0.129961 14.46959 2.99330 8.29860 -0.329316 0.008264 0.190209 4.09474 12.99352 6.07491 -0.961686 -0.402785 0.013537 7.42055 1.19875 12.00460 -2.669084 -1.604175 -1.209156 4.14296 0.64245 8.97561 0.807333 -0.507680 2.800324 9.05967 13.26626 6.76285 1.077284 0.297011 -0.609616 16.83584 13.02768 4.10960 -0.079643 0.079557 -0.247636 10.62608 6.19556 14.33217 -0.409033 0.144932 0.028670 12.31828 5.59921 12.42535 -0.626740 0.886240 -0.743524 12.84092 10.38199 5.75711 -0.208898 0.044415 0.221028 11.29042 11.07657 7.22456 0.165600 -0.085426 -0.095161 15.42607 5.39940 13.06719 0.477963 0.159836 -0.132940 14.25084 3.42059 11.65003 0.264533 -1.071744 0.210998 4.50473 14.25705 12.52325 1.792147 0.562692 -2.072747 5.65132 0.18066 13.01443 0.462435 0.051418 0.825350 4.55544 8.54940 11.11143 0.067561 -0.156747 0.089350 6.38974 9.75253 11.91621 -0.369944 -0.617617 0.194185 5.70389 11.67383 12.20378 0.726651 0.175255 0.389822 8.00200 11.59416 12.36148 -0.038887 -0.573506 -1.257397 14.49829 16.75829 14.60055 0.508994 -0.024465 0.237923 16.85815 5.76960 1.60704 1.100192 -0.742558 -1.288220 13.64174 17.03280 6.19150 -0.341287 0.253163 0.198430 15.37183 9.13987 12.20357 -0.496973 0.249196 0.249868 13.32039 11.16647 16.26629 -0.605221 -0.023120 -0.053462 9.49846 1.60839 0.23489 0.309246 -0.516070 0.286758 12.04043 15.57903 12.16473 -0.851411 -0.087131 -0.102183 4.22152 14.62306 1.37346 -1.349319 -0.993114 1.218420 10.08998 5.29997 10.52468 -0.115899 0.214520 0.137177 2.12717 10.74620 16.86880 0.229750 0.009677 -0.257335 8.05103 12.88202 1.32243 0.322064 0.637474 0.078004 5.40097 1.13238 10.81067 0.626113 -0.749653 0.510931 ----------------------------------------------------------------------------------- total drift: -0.000102 0.022077 0.024445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3136.5956206994 eV energy without entropy= -3136.5514085314 energy(sigma->0) = -3136.58088331 d Force = 0.6472618E+01[ 0.180E+01, 0.111E+02] d Energy = 0.6299595E+01 0.173E+00 d Force = 0.5573343E+03[ 0.539E+03, 0.576E+03] d Ewald = 0.5570155E+03 0.319E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -6.299595 1 .order -6.472618 -11.146781 -1.798455 (g-gl).g = 0.417E+02 g.g = 0.498E+02 gl.gl = 0.416E+02 g(Force) = 0.498E+02 g(Stress)= 0.000E+00 ortho =-0.788E-01 gamma = 1.00354 trial = 0.22398 opt step = 0.27384 (harmonic = 0.26707) maximal distance =0.09215534 next E = -3136.793885 (d E = -6.49786) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1126391E+00 (-0.4428310E+01) number of electron 1495.9999740 magnetization augmentation part 61.2432976 magnetization free energy = -0.313670826940E+04 energy without entropy= -0.313665537825E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1408484E+00 (-0.1609764E+00) number of electron 1495.9999739 magnetization augmentation part 61.2371629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3454 0.3454 free energy = -0.313684911781E+04 energy without entropy= -0.313683098395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3483996E-01 (-0.7463395E-01) number of electron 1495.9999740 magnetization augmentation part 61.2517672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4517 0.7358 0.1676 free energy = -0.313681427785E+04 energy without entropy= -0.313679600414E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1564009E-01 (-0.4374613E-02) number of electron 1495.9999740 magnetization augmentation part 61.2396168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4946 1.0092 0.3268 0.1479 free energy = -0.313679863777E+04 energy without entropy= -0.313673723641E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 5) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.1209517E-01 (-0.9944853E-02) number of electron 1495.9999739 magnetization augmentation part 61.2455468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.5157 0.9161 0.2581 0.1451 free energy = -0.313678654259E+04 energy without entropy= -0.313675100434E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.3424508E-02 (-0.4853672E-02) number of electron 1495.9999741 magnetization augmentation part 61.2407693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7438 2.0291 0.9973 0.1447 0.3089 0.2391 free energy = -0.313678996710E+04 energy without entropy= -0.313673876246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 7) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.5543900E-02 (-0.3087839E-02) number of electron 1495.9999740 magnetization augmentation part 61.2413417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 2.1536 0.9884 0.4947 0.1448 0.2788 0.2283 free energy = -0.313678442320E+04 energy without entropy= -0.313674030078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.3548045E-03 (-0.5027993E-03) number of electron 1495.9999740 magnetization augmentation part 61.2439191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 2.2345 0.9150 0.9150 0.1448 0.3237 0.2590 0.2234 free energy = -0.313678406840E+04 energy without entropy= -0.313674060025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2992672E-03 (-0.1673421E-03) number of electron 1495.9999740 magnetization augmentation part 61.2423299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 2.2949 1.1355 1.1355 0.5444 0.1448 0.3149 0.2538 0.2211 free energy = -0.313678376913E+04 energy without entropy= -0.313673968367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 10) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3559492E-04 (-0.6142035E-04) number of electron 1495.9999740 magnetization augmentation part 61.2432519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 2.3058 1.2400 1.2400 0.6348 0.1448 0.3787 0.3070 0.2544 0.2203 free energy = -0.313678373354E+04 energy without entropy= -0.313674172397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.5073566E-04 (-0.3162239E-04) number of electron 1495.9999740 magnetization augmentation part 61.2428957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 2.3020 1.3079 1.3079 0.8164 0.5868 0.1448 0.3273 0.2202 0.2524 0.2897 free energy = -0.313678368280E+04 energy without entropy= -0.313674030501E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 12) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) : 0.2800672E-04 (-0.6659279E-05) number of electron 1495.9999740 magnetization augmentation part 61.2428384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7867 2.3727 1.5535 1.1301 1.1301 0.7396 0.5074 0.1448 0.2201 0.3177 0.2519 0.2862 free energy = -0.313678365479E+04 energy without entropy= -0.313674165529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 13) --------------------------------------- eigenvalue-minimisations : 1935 total energy-change (2. order) : 0.2106026E-04 (-0.3156803E-05) number of electron 1495.9999740 magnetization augmentation part 61.2427135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 2.4973 1.7587 1.1746 1.1746 0.8196 0.5537 0.1448 0.3811 0.3195 0.2202 0.2518 0.2826 free energy = -0.313678363373E+04 energy without entropy= -0.313674180562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 14) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) : 0.2345342E-04 (-0.2309102E-05) number of electron 1495.9999740 magnetization augmentation part 61.2428882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 2.5772 1.9002 1.1144 1.1144 0.8924 0.8924 0.5452 0.1448 0.3646 0.2201 0.3132 0.2516 0.2842 free energy = -0.313678361028E+04 energy without entropy= -0.313674257508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 15) --------------------------------------- eigenvalue-minimisations : 1809 total energy-change (2. order) : 0.2182671E-04 (-0.1511813E-05) number of electron 1495.9999740 magnetization augmentation part 61.2427923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 2.6346 2.2087 1.3179 1.3179 0.9920 0.9920 0.7252 0.5279 0.1448 0.3589 0.2201 0.3152 0.2517 0.2836 free energy = -0.313678358845E+04 energy without entropy= -0.313674314411E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 16) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) : 0.4850439E-04 ( 0.1115330E-06) number of electron 1495.9999740 magnetization augmentation part 61.2427094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 3.6120 2.5143 1.4207 1.4207 1.0085 1.0085 0.7907 0.7079 0.5360 0.1448 0.3609 0.2201 0.3148 0.2517 0.2837 free energy = -0.313678353995E+04 energy without entropy= -0.313674444895E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 17) --------------------------------------- eigenvalue-minimisations : 2709 total energy-change (2. order) : 0.4067534E-04 (-0.2647855E-05) number of electron 1495.9999740 magnetization augmentation part 61.2426451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 5.3028 2.5701 1.6473 1.3184 1.0976 1.0976 0.7981 0.7981 0.5663 0.5206 0.1448 0.2201 0.3603 0.2517 0.3149 0.2837 free energy = -0.313678349927E+04 energy without entropy= -0.313674579069E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 18) --------------------------------------- eigenvalue-minimisations : 2610 total energy-change (2. order) : 0.1295902E-04 (-0.1065531E-04) number of electron 1495.9999740 magnetization augmentation part 61.2426616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 7.1310 2.5783 1.5412 1.5412 1.1256 1.1256 0.8697 0.7683 0.7683 0.7100 0.5330 0.1448 0.3605 0.2201 0.3149 0.2517 0.2837 free energy = -0.313678348631E+04 energy without entropy= -0.313674669546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 19) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) :-0.1050527E-04 (-0.1185907E-04) number of electron 1495.9999740 magnetization augmentation part 61.2426646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 7.1259 2.5788 1.5423 1.5423 1.1238 1.1238 0.8710 0.7715 0.7715 0.7090 0.5330 0.1448 0.3605 0.2201 0.3149 0.2517 0.2837 0.0087 free energy = -0.313678349682E+04 energy without entropy= -0.313674681784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 20) --------------------------------------- eigenvalue-minimisations : 1233 total energy-change (2. order) :-0.1116132E-07 (-0.2173122E-06) number of electron 1495.9999740 magnetization augmentation part 61.2426646 magnetization free energy = -0.313678349683E+04 energy without entropy= -0.313674682134E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5629 2 -54.4348 3 -54.3521 4 -54.0492 5 -53.9330 6 -54.3581 7 -56.5281 8 -56.4799 9 -56.2867 10 -54.0840 11 -54.3253 12 -53.9528 13 -53.9780 14 -53.7793 15 -54.2633 16 -54.9381 17 -54.9389 18 -55.6306 19 -54.7235 20 -54.4390 21 -54.5338 22 -54.1041 23 -55.7654 24 -55.4625 25 -53.8184 26 -53.5490 27 -54.0368 28 -54.0249 29 -54.3260 30 -54.1219 31 -54.7909 32 -54.1104 33 -54.8393 34 -54.5294 35 -55.9942 36 -55.2496 37 -53.9552 38 -53.7453 39 -53.7767 40 -53.5729 41 -53.5595 42 -53.0843 43 -53.5785 44 -54.8176 45 -54.8574 46 -54.7642 47 -54.6366 48 -54.6159 49 -54.9935 50 -57.0852 51 -56.9909 52 -57.8760 53 -54.4044 54 -54.1555 55 -54.3418 56 -53.8963 57 -53.7066 58 -54.1441 59 -54.8833 60 -54.6951 61 -55.4501 62 -54.3074 63 -54.2563 64 -54.4320 65 -54.3699 66 -55.7300 67 -55.3795 68 -53.9095 69 -54.0281 70 -53.9752 71 -54.0206 72 -54.1908 73 -54.2560 74 -53.5805 75 -53.1550 76 -52.9703 77 -52.8142 78 -54.9787 79 -55.1411 80 -53.7201 81 -53.8317 82 -53.7587 83 -53.3699 84 -53.6275 85 -53.5525 86 -54.9574 87 -53.9623 88 -53.7687 89 -53.4109 90 -55.5508 91 -54.4159 92 -54.4488 93 -56.2390 94 -56.2865 95 -56.3198 96 -54.6600 97 -53.8498 98 -53.8034 99 -54.0906 100 -54.4579 101 -54.3263 102 -54.6122 103 -55.2012 104 -55.4538 105 -54.3930 106 -54.1252 107 -54.4265 108 -54.3737 109 -55.7757 110 -55.8445 111 -54.9146 112 -55.3867 113 -54.4247 114 -54.0024 115 -55.5052 116 -54.8338 117 -54.4380 118 -54.8211 119 -54.0726 120 -54.6815 121 -54.7778 122 -54.7233 123 -53.5479 124 -53.5841 125 -53.3055 126 -53.4890 127 -53.2196 128 -53.3815 129 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0.106215 8.65403 14.91524 0.79780 0.195273 -0.508601 -0.108335 7.99269 11.25300 5.52425 0.155257 0.151458 -0.091289 7.68841 11.00915 3.05596 -0.169425 0.015885 0.055013 9.17110 15.07212 2.61634 -0.053271 -0.115851 -0.145526 9.65051 15.12380 5.07503 0.105756 0.000667 -0.332754 5.17030 11.32549 7.42202 0.654834 0.095928 0.528107 7.46504 11.18470 7.49256 1.042445 0.023171 -0.392234 7.52422 15.31802 6.50726 0.655758 0.666049 -0.232245 5.10047 15.57165 7.04347 0.763345 -1.282812 0.513579 0.72344 14.76399 6.10787 -0.693184 -0.207201 -0.785286 2.57966 11.14760 6.04815 -0.013521 0.264237 0.544743 0.81111 10.22512 4.86841 -0.040856 0.596776 0.457576 0.73685 9.46923 1.64966 0.246196 -0.560515 -0.086539 16.78670 10.53642 3.51300 -0.202766 -0.176219 -0.257486 0.63397 14.43571 2.06431 -0.259051 -0.314180 -0.270515 1.81756 13.39765 0.14585 -0.255706 -0.020541 -0.444281 2.76954 0.19262 7.56096 -0.809073 0.169848 0.180822 3.50151 16.56705 6.22879 -0.722927 -0.781125 0.526795 3.87153 16.23862 7.94327 -0.185559 0.251389 -0.694628 2.27220 12.32507 9.23408 0.334231 -0.691838 0.201021 1.20878 13.24019 9.83101 0.944184 0.527378 -0.312203 2.72823 13.47797 10.50231 0.905236 0.087179 0.185889 6.00501 3.94434 9.16197 0.103979 -0.058487 -0.298871 5.59639 1.94210 10.23593 0.378265 0.938693 0.226216 0.00017 4.13626 17.07333 0.316488 0.102186 0.187609 16.38761 7.76510 2.89357 -0.800517 -1.435364 -0.803769 0.20784 11.98810 13.92569 -0.336761 0.227453 0.299402 8.66941 16.61884 9.65117 0.160665 -0.046839 -0.344775 14.38579 11.31225 12.20426 -0.124782 1.693905 0.707403 15.39624 6.88143 11.42729 1.916095 -3.981122 0.125093 13.59734 5.53103 5.65621 -0.213682 -0.149164 0.384531 4.48102 5.07571 4.55366 1.236258 -0.189367 0.330042 8.53570 2.94828 15.67655 -0.890584 0.227697 -0.814442 10.98539 0.90078 1.93146 0.085842 0.456198 -0.643269 14.67940 15.33728 2.61464 -0.268524 0.353938 -0.664114 16.03882 8.57377 0.55678 -0.485278 0.776150 -1.267019 6.49148 14.98604 1.43679 -2.573521 0.591457 -1.513478 1.97716 15.60585 1.18555 1.763895 -0.825001 -0.722438 1.16656 16.54958 10.24550 0.661133 -0.806298 -0.324408 4.95881 17.02997 2.68908 1.139276 1.019297 -1.094785 3.67289 12.34814 16.20201 2.781987 6.089084 0.623250 1.26583 8.58504 0.00310 1.031904 -0.466335 -0.245756 14.46769 2.99486 8.30288 -0.297196 -0.003371 0.170074 4.10579 12.99027 6.07541 -1.275362 -0.440318 -0.196986 7.43500 1.21424 12.00986 -3.526533 -2.283314 -1.648219 4.13984 0.64348 8.98380 0.877308 -0.517695 2.865150 9.06166 13.26996 6.76158 1.173867 0.303419 -0.646744 16.83625 13.02438 4.10624 -0.099799 0.113329 -0.191248 10.62014 6.19757 14.33554 -0.381989 0.129098 0.048800 12.32685 5.60666 12.42648 -0.680119 0.809132 -0.746516 12.84053 10.38215 5.75815 -0.202280 0.040613 0.227530 11.29035 11.07443 7.22557 0.166195 -0.068816 -0.087714 15.42111 5.40474 13.05682 0.494533 0.174566 -0.073846 14.25242 3.40788 11.65048 0.281382 -1.066839 0.208694 4.51200 14.25040 12.51124 1.753454 0.697929 -2.032560 5.64961 0.18722 13.01622 0.557107 0.054777 0.786635 4.55448 8.54441 11.11422 0.047337 -0.132772 0.055376 6.38359 9.75079 11.92091 -0.274014 -0.523055 0.148415 5.71054 11.67492 12.20724 0.671119 0.211884 0.364022 8.01008 11.58653 12.35915 -0.174299 -0.458390 -1.248869 14.49819 16.75982 14.60647 0.576647 -0.215118 0.267046 16.85602 5.76992 1.60886 1.101174 -0.690105 -1.307362 13.64032 17.03122 6.19239 -0.404922 0.379930 0.219299 15.37316 9.14198 12.20255 -0.517268 0.270512 0.245346 13.31958 11.16820 16.26599 -0.675226 -0.000867 -0.100498 9.49637 1.60481 0.23352 0.370824 -0.530988 0.344603 12.03885 15.57959 12.16298 -1.048106 -0.056984 -0.050578 4.21951 14.62255 1.36979 -1.374161 -1.022493 1.253281 10.08892 5.29980 10.52679 -0.068575 0.241172 0.093016 2.12740 10.74495 16.86837 0.200895 -0.012476 -0.258474 8.05082 12.87828 1.32431 0.388272 0.738430 0.013836 5.40565 1.13675 10.81809 0.479116 -0.857094 0.386055 ----------------------------------------------------------------------------------- total drift: 0.049989 0.007315 0.008622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3136.7834968302 eV energy without entropy= -3136.7468213414 energy(sigma->0) = -3136.77127167 d Force = 0.1884909E+00[-0.234E-01, 0.400E+00] d Energy = 0.1878761E+00 0.615E-03 d Force = 0.1191066E+03[ 0.118E+03, 0.120E+03] d Ewald = 0.1191047E+03 0.190E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4681242E+01 (-0.5927999E+02) number of electron 1495.9999885 magnetization augmentation part 61.2117236 magnetization free energy = -0.314146473872E+04 energy without entropy= -0.314138137770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1631686E+01 (-0.1834719E+01) number of electron 1495.9999884 magnetization augmentation part 61.2511174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5746 0.5746 free energy = -0.314309642480E+04 energy without entropy= -0.314311761227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4036846E+00 (-0.1804033E+00) number of electron 1495.9999884 magnetization augmentation part 61.2324269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 0.8853 0.3146 free energy = -0.314269274024E+04 energy without entropy= -0.314263462338E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.5535633E-01 (-0.1938375E+00) number of electron 1495.9999883 magnetization augmentation part 61.2137030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.0919 0.8042 0.2277 free energy = -0.314263738391E+04 energy without entropy= -0.314263952910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 5) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.2428781E-01 (-0.1056792E+00) number of electron 1495.9999886 magnetization augmentation part 61.1915811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 1.7417 0.9580 0.3058 0.1848 free energy = -0.314261309610E+04 energy without entropy= -0.314257969676E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 6) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.5872313E-01 (-0.1176649E+00) number of electron 1495.9999881 magnetization augmentation part 61.2139228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7881 2.0757 0.9944 0.4428 0.2456 0.1821 free energy = -0.314255437297E+04 energy without entropy= -0.314246782386E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.2468064E-01 (-0.3670422E-01) number of electron 1495.9999884 magnetization augmentation part 61.1955085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 2.1870 0.8983 0.7366 0.2697 0.2424 0.1738 free energy = -0.314252969233E+04 energy without entropy= -0.314244050492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1956313E-01 (-0.8012773E-02) number of electron 1495.9999884 magnetization augmentation part 61.2046663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 2.2438 0.9332 0.9332 0.4519 0.2503 0.2355 0.1724 free energy = -0.314251012920E+04 energy without entropy= -0.314243852844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 9) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.8130853E-03 (-0.1730086E-02) number of electron 1495.9999884 magnetization augmentation part 61.2035916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 2.2628 1.1127 1.1127 0.6531 0.3406 0.2568 0.2290 0.1726 free energy = -0.314250931611E+04 energy without entropy= -0.314242464268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 10) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.6443726E-03 (-0.5517340E-03) number of electron 1495.9999884 magnetization augmentation part 61.2043536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 2.2852 1.2112 1.2112 0.6468 0.6468 0.3317 0.1725 0.2554 0.2274 free energy = -0.314250867174E+04 energy without entropy= -0.314242245063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 11) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.5083789E-04 (-0.1895851E-03) number of electron 1495.9999884 magnetization augmentation part 61.2051556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7680 2.3259 1.4210 1.0302 0.8670 0.7294 0.3586 0.1725 0.2267 0.2607 0.2884 free energy = -0.314250872258E+04 energy without entropy= -0.314242701899E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 12) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2081720E-03 (-0.8846835E-04) number of electron 1495.9999884 magnetization augmentation part 61.2038684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7962 2.4319 1.5375 1.1348 0.9255 0.9255 0.5369 0.3407 0.1725 0.2265 0.2634 0.2634 free energy = -0.314250851440E+04 energy without entropy= -0.314242028006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3811356E-04 (-0.5521874E-04) number of electron 1495.9999884 magnetization augmentation part 61.2046686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 2.4979 1.6357 1.1606 1.0128 0.8521 0.6694 0.3837 0.3422 0.1725 0.2261 0.2563 0.2563 free energy = -0.314250855252E+04 energy without entropy= -0.314242281699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 14) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.3368442E-04 (-0.3265261E-04) number of electron 1495.9999884 magnetization augmentation part 61.2047309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 2.5803 1.8093 1.1684 1.0021 0.8695 0.8695 0.5733 0.1725 0.3346 0.3346 0.2260 0.2548 0.2548 free energy = -0.314250851883E+04 energy without entropy= -0.314242083444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9212352E-05 (-0.4458198E-05) number of electron 1495.9999884 magnetization augmentation part 61.2047309 magnetization free energy = -0.314250852805E+04 energy without entropy= -0.314242036696E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5535 2 -54.3798 3 -54.3664 4 -54.0643 5 -53.9308 6 -54.3482 7 -56.5541 8 -56.5856 9 -56.2253 10 -54.0751 11 -54.3837 12 -53.9361 13 -53.9389 14 -53.7808 15 -54.2455 16 -54.9504 17 -54.9608 18 -55.5948 19 -54.7012 20 -54.4097 21 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12.86882 10.96978 -0.108702 0.208329 -0.044880 6.47105 10.63782 15.38276 0.002967 0.568479 -0.289133 6.29990 14.49673 13.45395 -0.700071 0.342688 0.719453 7.67358 15.55466 15.70828 -0.342882 -0.255343 0.528469 7.13963 10.92915 1.12878 -0.050619 0.147503 -0.012500 8.66428 14.89243 0.79672 0.390083 -0.011091 0.119268 7.99016 11.26315 5.52079 0.169274 0.086227 -0.022437 7.68082 11.01783 3.06109 -0.106534 0.069220 0.128859 9.16820 15.07360 2.60328 -0.043297 -0.214117 -0.032175 9.65577 15.13150 5.05890 0.118376 -0.031252 -0.302383 5.18662 11.32098 7.42798 0.632003 0.197761 0.471948 7.50330 11.18204 7.46647 0.870556 0.138405 -0.351254 7.54009 15.33497 6.48430 0.266015 0.118173 0.432756 5.11466 15.54327 7.05501 0.468639 -0.829448 0.372233 0.69033 14.76308 6.09933 -0.644051 -0.090252 -0.873950 2.56889 11.14704 6.05049 0.316374 0.112199 0.512972 0.79831 10.22368 4.86468 0.012495 0.450292 0.396315 0.75003 9.46096 1.64688 0.238236 -0.218977 -0.090928 16.78075 10.52184 3.49934 -0.196147 -0.183075 -0.258007 0.61859 14.42579 2.04975 -0.239782 -0.253741 -0.247911 1.79903 13.39170 0.12820 -0.218004 -0.036844 -0.407697 2.76565 0.20983 7.53178 -0.345280 -0.976445 -0.191037 3.48894 16.56676 6.19473 -0.505326 -0.868071 0.423098 3.87722 16.26024 7.91106 0.621210 0.033513 -0.081274 2.27518 12.31211 9.23487 0.361136 -0.691052 0.327042 1.23206 13.25474 9.82895 0.689426 0.398884 -0.251034 2.73629 13.47507 10.50578 0.829907 0.048199 -0.047123 6.00893 3.93986 9.15356 0.155370 -0.084997 -0.265632 5.60159 1.96291 10.25823 0.321159 0.517187 0.603714 0.00709 4.14937 17.09147 0.856206 -0.944510 -0.493866 16.35075 7.75228 2.89426 -0.026513 0.181457 0.391765 0.20045 11.99771 13.93186 -0.296307 0.099714 0.245331 8.67124 16.63233 9.64758 0.503401 -0.240841 -0.257826 14.38911 11.33393 12.21267 0.291862 -0.495701 -0.506774 15.43914 6.85614 11.41483 0.185683 3.109951 -1.102642 13.59272 5.52555 5.66936 -0.211139 -0.159409 0.377219 4.49751 5.05731 4.54894 0.543200 -0.044757 -0.130275 8.51056 2.93566 15.67133 1.086633 -0.494882 0.490574 10.99937 0.88684 1.91401 -0.101403 0.377803 -0.415451 14.67108 15.34004 2.60737 -0.257356 0.295216 -0.647532 16.03576 8.57893 0.52796 -0.362553 0.624800 -0.719909 6.50575 14.99313 1.41968 -2.926387 0.685914 -1.716434 1.98110 15.60140 1.20197 2.346453 -0.939773 -1.134137 1.16049 16.54547 10.23763 0.497342 -0.401197 -0.373035 4.95614 17.04076 2.66839 0.533120 0.837651 -0.581381 3.69037 12.38652 16.20905 -0.516288 -1.319961 -0.321981 1.29436 8.55367 0.01924 1.741600 0.622614 -1.015758 14.45856 2.99958 8.31776 -0.051469 -0.032626 0.000743 4.12491 12.97544 6.07470 -0.162806 0.468063 0.777730 7.43904 1.23546 12.00722 -3.217323 -2.340267 -1.549826 4.14026 0.64074 9.04098 -0.374835 0.248721 0.669988 9.08093 13.28460 6.75042 1.207862 0.291473 -0.488135 16.83634 13.01567 4.09390 -0.126387 0.155679 -0.120426 10.59779 6.20514 14.34632 -0.335818 0.040693 0.088563 12.34516 5.63841 12.42149 -0.352401 0.182318 -0.162091 12.83703 10.38308 5.76386 -0.153451 -0.025171 0.162465 11.29201 11.06716 7.22765 0.071368 -0.026136 -0.029682 15.41163 5.42291 13.02453 0.322430 0.046208 0.290155 14.26037 3.35729 11.65420 0.329827 -1.041256 0.199874 4.55383 14.23809 12.45187 1.262297 1.090880 -1.243644 5.65070 0.20776 13.03051 0.737266 0.146664 0.581960 4.55212 8.52778 11.12334 0.028294 -0.137540 0.076020 6.36182 9.73961 11.93684 0.017764 -0.115785 0.055863 5.73827 11.68060 12.22184 0.270968 0.094177 0.266300 8.03265 11.55818 12.33802 -0.579104 -0.008117 -1.058911 14.50439 16.76206 14.62745 0.588974 -0.473941 0.292060 16.86200 5.76307 1.59961 0.818397 0.020242 -0.798614 13.63144 17.03072 6.19758 -0.116104 0.401648 0.201936 15.37137 9.15143 12.20224 -0.751608 -0.052656 -0.451354 13.30949 11.17345 16.26395 -0.695487 -0.023230 0.019103 9.49421 1.58795 0.23326 0.427508 -0.250094 0.030593 12.02220 15.58062 12.15708 0.082307 0.147770 -0.228254 4.19792 14.60948 1.37280 0.969654 0.174637 -0.794610 10.08491 5.30201 10.53424 0.215484 0.113868 -0.061964 2.13035 10.74101 16.86417 0.226646 -0.429175 -0.381970 8.05455 12.87527 1.33015 0.360539 0.538527 -0.227725 5.42524 1.14032 10.84494 -0.055618 -0.333884 -0.625499 ----------------------------------------------------------------------------------- total drift: 0.038401 0.008966 -0.027709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3142.5085280459 eV energy without entropy= -3142.4203669623 energy(sigma->0) = -3142.47914102 d Force = 0.5785174E+01[ 0.293E+01, 0.864E+01] d Energy = 0.5725031E+01 0.601E-01 d Force = 0.4344435E+03[ 0.423E+03, 0.446E+03] d Ewald = 0.4343386E+03 0.105E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -5.725031 1 .order -5.785174 -8.643975 -2.926374 (g-gl).g = 0.322E+02 g.g = 0.373E+02 gl.gl = 0.498E+02 g(Force) = 0.373E+02 g(Stress)= 0.000E+00 ortho =-0.469E+00 gamma = 0.64650 trial = 0.23396 opt step = 0.36685 (harmonic = 0.35370) maximal distance =0.09724837 next E = -3143.328644 (d E = -6.54515) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4699249E+00 (-0.1910415E+02) number of electron 1495.9999956 magnetization augmentation part 61.2015947 magnetization free energy = -0.314297844373E+04 energy without entropy= -0.314285748334E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.5717202E+00 (-0.5561134E+00) number of electron 1495.9999957 magnetization augmentation part 61.2088554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4340 0.4340 free energy = -0.314355016396E+04 energy without entropy= -0.314358990330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1585113E+00 (-0.8699943E-01) number of electron 1495.9999957 magnetization augmentation part 61.1930891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5366 0.8630 0.2101 free energy = -0.314339165262E+04 energy without entropy= -0.314330252374E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.3827539E-01 (-0.7209999E-01) number of electron 1495.9999957 magnetization augmentation part 61.2078439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5687 0.9924 0.5349 0.1788 free energy = -0.314335337722E+04 energy without entropy= -0.314327684252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1641791E-01 (-0.4145319E-01) number of electron 1495.9999956 magnetization augmentation part 61.1893568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 1.7312 0.9563 0.2361 0.1602 free energy = -0.314333695931E+04 energy without entropy= -0.314326700150E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1487942E-01 (-0.1368958E-01) number of electron 1495.9999956 magnetization augmentation part 61.1920475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7582 2.0353 0.9797 0.3922 0.2205 0.1631 free energy = -0.314332207989E+04 energy without entropy= -0.314322479269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.6160959E-02 (-0.3294326E-02) number of electron 1495.9999956 magnetization augmentation part 61.1888414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.1911 0.9266 0.6687 0.1611 0.2490 0.2168 free energy = -0.314331591893E+04 energy without entropy= -0.314322193984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 8) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5253475E-02 (-0.2775529E-02) number of electron 1495.9999957 magnetization augmentation part 61.1946376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 2.2514 0.8943 0.8943 0.4099 0.1614 0.2380 0.2155 free energy = -0.314331066545E+04 energy without entropy= -0.314322158462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 9) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5814295E-03 (-0.7754330E-03) number of electron 1495.9999956 magnetization augmentation part 61.1929214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7497 2.2848 1.1014 1.1014 0.5787 0.3239 0.1614 0.2333 0.2126 free energy = -0.314331008402E+04 energy without entropy= -0.314321665137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1192837E-03 (-0.2669394E-03) number of electron 1495.9999956 magnetization augmentation part 61.1946338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 2.3008 1.1939 1.1939 0.6304 0.4247 0.3032 0.1614 0.2304 0.2125 free energy = -0.314330996474E+04 energy without entropy= -0.314322049067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.1501816E-03 (-0.1106732E-03) number of electron 1495.9999956 magnetization augmentation part 61.1930845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 2.3328 1.2699 1.2699 0.7370 0.6493 0.3408 0.1614 0.2121 0.2292 0.2541 free energy = -0.314330981456E+04 energy without entropy= -0.314321798330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 12) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.8078544E-04 (-0.3255226E-04) number of electron 1495.9999956 magnetization augmentation part 61.1934137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7872 2.4481 1.3932 1.3091 0.8950 0.8950 0.5345 0.3309 0.1614 0.2124 0.2290 0.2506 free energy = -0.314330973377E+04 energy without entropy= -0.314321895653E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 13) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1537906E-04 (-0.1199496E-04) number of electron 1495.9999956 magnetization augmentation part 61.1933851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 2.5288 1.6160 1.2536 0.9400 0.9400 0.5628 0.4249 0.3298 0.1614 0.2512 0.2124 0.2284 free energy = -0.314330971839E+04 energy without entropy= -0.314321807507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 14) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1695823E-04 (-0.8602805E-05) number of electron 1495.9999956 magnetization augmentation part 61.1936152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 2.6153 1.7957 1.1843 0.9759 0.8654 0.8654 0.5298 0.1614 0.3425 0.3126 0.2124 0.2286 0.2512 free energy = -0.314330970143E+04 energy without entropy= -0.314321963225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 15) --------------------------------------- eigenvalue-minimisations : 1737 total energy-change (2. order) : 0.1214763E-04 (-0.2662082E-05) number of electron 1495.9999956 magnetization augmentation part 61.1934930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 2.7183 1.9950 1.1945 1.1945 1.1727 0.8016 0.8016 0.5235 0.1614 0.3410 0.3160 0.2124 0.2284 0.2510 free energy = -0.314330968929E+04 energy without entropy= -0.314321916596E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 16) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) : 0.1226185E-04 (-0.3472827E-05) number of electron 1495.9999956 magnetization augmentation part 61.1933454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 3.1118 2.3805 1.5284 1.2901 0.9212 0.9212 0.8109 0.6861 0.5135 0.1614 0.3405 0.3133 0.2124 0.2284 0.2511 free energy = -0.314330967703E+04 energy without entropy= -0.314321962528E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 17) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3809851E-05 (-0.5616902E-05) number of electron 1495.9999956 magnetization augmentation part 61.1933454 magnetization free energy = -0.314330967322E+04 energy without entropy= -0.314321976383E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5468 2 -54.3577 3 -54.3759 4 -54.0776 5 -53.9311 6 -54.3430 7 -56.5744 8 -56.6546 9 -56.1940 10 -54.0725 11 -54.4178 12 -53.9266 13 -53.9173 14 -53.7833 15 -54.2351 16 -54.9581 17 -54.9737 18 -55.5747 19 -54.6894 20 -54.3954 21 -54.4747 22 -54.0244 23 -55.7325 24 -55.4739 25 -53.8445 26 -53.6674 27 -54.0453 28 -54.0355 29 -54.3380 30 -54.1367 31 -54.7251 32 -54.0622 33 -54.8762 34 -54.5168 35 -55.9949 36 -55.3010 37 -54.0218 38 -53.7973 39 -53.8243 40 -53.5870 41 -53.6250 42 -53.1131 43 -53.6287 44 -54.8570 45 -54.8884 46 -54.7686 47 -54.6377 48 -54.6222 49 -54.9881 50 -57.0053 51 -56.7134 52 -57.8759 53 -54.3945 54 -54.1506 55 -54.3168 56 -53.8855 57 -53.6769 58 -54.1202 59 -54.8853 60 -54.6765 61 -55.4589 62 -54.3188 63 -54.2624 64 -54.4353 65 -54.3685 66 -55.7308 67 -55.3653 68 -53.9001 69 -54.0006 70 -53.9668 71 -54.0098 72 -54.1717 73 -54.2361 74 -53.6334 75 -53.1414 76 -53.0367 77 -52.8697 78 -54.9630 79 -55.1250 80 -53.7667 81 -53.8116 82 -53.8297 83 -53.4668 84 -53.6083 85 -53.5398 86 -54.9759 87 -54.0331 88 -53.8544 89 -53.4298 90 -55.6004 91 -54.5447 92 -54.3809 93 -56.2266 94 -56.4475 95 -56.3341 96 -54.6771 97 -53.8807 98 -53.8072 99 -54.0335 100 -54.4331 101 -54.2399 102 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0.33638 14.39676 11.85354 -0.609097 0.848678 -0.409532 16.61666 15.14266 12.90331 -0.472074 0.364414 1.047584 8.24040 15.13451 11.85701 0.133723 -0.172434 0.200352 3.90688 14.36541 9.88022 0.037024 0.668133 0.171929 4.77951 12.89079 10.97634 -0.229744 -0.134471 -0.236844 6.47143 10.63713 15.38533 0.046618 0.672863 -0.329492 6.28229 14.50938 13.47481 -0.731728 0.323469 0.698610 7.66377 15.54760 15.72729 -0.317080 -0.336274 0.465877 7.14111 10.92713 1.13930 -0.043799 0.210836 -0.081019 8.67011 14.87947 0.79611 0.505280 0.294231 0.251390 7.98873 11.26892 5.51882 0.176550 0.050388 0.015323 7.67651 11.02277 3.06401 -0.068763 0.100680 0.171801 9.16655 15.07443 2.59586 -0.036467 -0.269955 0.033368 9.65876 15.13588 5.04975 0.125225 -0.050608 -0.286040 5.19590 11.31842 7.43136 0.618570 0.256296 0.440708 7.52504 11.18053 7.45165 0.769944 0.209288 -0.325985 7.54911 15.34460 6.47127 0.060356 -0.150800 0.757379 5.12271 15.52715 7.06156 0.282431 -0.538997 0.283819 0.67152 14.76256 6.09448 -0.619668 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-0.396836 16.83640 13.01072 4.08689 -0.142702 0.181512 -0.090105 10.58509 6.20944 14.35244 -0.301852 -0.009850 0.113585 12.35556 5.65645 12.41865 -0.200780 -0.159908 0.125792 12.83504 10.38361 5.76711 -0.127517 -0.060878 0.115132 11.29295 11.06302 7.22884 0.003844 0.005948 -0.004071 15.40625 5.43323 13.00618 0.236561 -0.044401 0.497143 14.26489 3.32855 11.65631 0.354465 -1.028173 0.197792 4.57759 14.23111 12.41815 0.760491 1.466520 -0.377240 5.65133 0.21943 13.03863 0.830158 0.206172 0.469565 4.55078 8.51833 11.12851 0.003691 -0.133615 0.097665 6.34946 9.73325 11.94589 0.192663 0.151011 0.000228 5.75403 11.68383 12.23013 0.038242 0.000048 0.229305 8.04546 11.54208 12.32601 -0.780182 0.247629 -0.935065 14.50791 16.76332 14.63936 0.602374 -0.631568 0.312588 16.86540 5.75918 1.59435 0.687842 0.393818 -0.528332 13.62639 17.03043 6.20053 0.051731 0.415599 0.191934 15.37034 9.15680 12.20206 -0.866168 -0.207311 -0.817016 13.30376 11.17643 16.26279 -0.717139 -0.034558 0.079213 9.49298 1.57838 0.23311 0.421512 -0.091888 -0.152619 12.01275 15.58121 12.15372 0.656847 0.242837 -0.312167 4.18565 14.60205 1.37451 2.000799 0.734875 -1.901269 10.08264 5.30327 10.53847 0.374793 0.047103 -0.148752 2.13203 10.73878 16.86178 0.162905 -0.692758 -0.388450 8.05668 12.87356 1.33347 0.344065 0.429935 -0.365637 5.43637 1.14235 10.86019 -0.387203 -0.014332 -1.186256 ----------------------------------------------------------------------------------- total drift: 0.080663 -0.037343 -0.013743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3143.3096732154 eV energy without entropy= -3143.2197638323 energy(sigma->0) = -3143.27970342 d Force = 0.8056870E+00[-0.509E-01, 0.166E+01] d Energy = 0.8011452E+00 0.454E-02 d Force = 0.2368139E+03[ 0.233E+03, 0.240E+03] d Ewald = 0.2367996E+03 0.143E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.4464829E+01 (-0.6453826E+02) number of electron 1495.9999860 magnetization augmentation part 61.3537575 magnetization free energy = -0.314777450630E+04 energy without entropy= -0.314770300734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1765224E+01 (-0.1845615E+01) number of electron 1495.9999858 magnetization augmentation part 61.4139864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5607 0.5607 free energy = -0.314953973068E+04 energy without entropy= -0.314949556231E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.4091253E+00 (-0.3592758E+00) number of electron 1495.9999858 magnetization augmentation part 61.3974347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6350 0.9549 0.3152 free energy = -0.314913060537E+04 energy without entropy= -0.314907147014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1014858E+00 (-0.8830901E-01) number of electron 1495.9999862 magnetization augmentation part 61.3745616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.0098 0.7445 0.2547 free energy = -0.314902911957E+04 energy without entropy= -0.314902647941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 5) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.3382763E-01 (-0.7528602E-01) number of electron 1495.9999856 magnetization augmentation part 61.3405665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 1.8054 0.9451 0.3139 0.1923 free energy = -0.314899529193E+04 energy without entropy= -0.314884974508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 6) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2647372E-01 (-0.5340792E-01) number of electron 1495.9999857 magnetization augmentation part 61.3778230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7572 2.0188 0.9802 0.3230 0.2635 0.2003 free energy = -0.314896881821E+04 energy without entropy= -0.314890278652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 7) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3953605E-01 (-0.1929535E-01) number of electron 1495.9999860 magnetization augmentation part 61.3555039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 2.1633 0.8936 0.7556 0.3072 0.2207 0.1706 free energy = -0.314892928216E+04 energy without entropy= -0.314881737555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1029610E-01 (-0.9981272E-02) number of electron 1495.9999857 magnetization augmentation part 61.3594623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.2428 0.9294 0.9294 0.3335 0.2398 0.2234 0.1695 free energy = -0.314891898606E+04 energy without entropy= -0.314879433094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 9) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6759232E-02 (-0.6161962E-02) number of electron 1495.9999859 magnetization augmentation part 61.3577711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7398 2.2761 1.0409 1.0409 0.6365 0.3093 0.2373 0.2089 0.1686 free energy = -0.314891222683E+04 energy without entropy= -0.314880129557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 10) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.4283765E-03 (-0.1490032E-02) number of electron 1495.9999859 magnetization augmentation part 61.3596538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7434 2.3053 1.2109 1.2109 0.7167 0.3580 0.2686 0.2468 0.2050 0.1681 free energy = -0.314891265520E+04 energy without entropy= -0.314879259016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.9849558E-03 (-0.5045236E-03) number of electron 1495.9999859 magnetization augmentation part 61.3592165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7782 2.3377 1.4938 1.1117 0.8188 0.8188 0.3280 0.2626 0.2382 0.2039 0.1686 free energy = -0.314891167025E+04 energy without entropy= -0.314879942291E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3755212E-04 (-0.1203287E-03) number of electron 1495.9999859 magnetization augmentation part 61.3599041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 2.4129 1.5990 1.0573 0.9222 0.9222 0.5017 0.3250 0.2649 0.2368 0.2040 0.1685 free energy = -0.314891163270E+04 energy without entropy= -0.314879685441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3886281E-04 (-0.4315073E-04) number of electron 1495.9999859 magnetization augmentation part 61.3598037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8109 2.5135 1.5128 1.3013 1.3013 0.7562 0.7562 0.3885 0.3270 0.1685 0.2645 0.2371 0.2041 free energy = -0.314891159383E+04 energy without entropy= -0.314879540218E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 14) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.6282411E-05 (-0.1305950E-04) number of electron 1495.9999859 magnetization augmentation part 61.3601114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 2.5842 1.8195 1.1849 1.1849 0.9044 0.9044 0.7028 0.3687 0.3250 0.1686 0.2639 0.2372 0.2040 free energy = -0.314891160012E+04 energy without entropy= -0.314879519552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 15) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.7325405E-05 (-0.3770742E-05) number of electron 1495.9999859 magnetization augmentation part 61.3601114 magnetization free energy = -0.314891160744E+04 energy without entropy= -0.314879544994E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5787 2 -54.3669 3 -54.3635 4 -54.1070 5 -53.9106 6 -54.3104 7 -56.5546 8 -56.7392 9 -56.1249 10 -54.0092 11 -54.4237 12 -53.9161 13 -53.8700 14 -53.7522 15 -54.2258 16 -54.9624 17 -54.9814 18 -55.5514 19 -54.6685 20 -54.3733 21 -54.4560 22 -54.0158 23 -55.7233 24 -55.4514 25 -53.8368 26 -53.7003 27 -54.0296 28 -54.0136 29 -54.3191 30 -54.1443 31 -54.6552 32 -54.0221 33 -54.8452 34 -54.4638 35 -55.8988 36 -55.3429 37 -54.0611 38 -53.8406 39 -53.8642 40 -53.6317 41 -53.6298 42 -53.0860 43 -53.6637 44 -54.8319 45 -54.8739 46 -54.7612 47 -54.6330 48 -54.6313 49 -54.9918 50 -57.0365 51 -56.8283 52 -57.8776 53 -54.3833 54 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0.201962 9.16352 15.07235 2.58470 -0.013822 -0.304531 0.072280 9.66499 15.14207 5.03186 0.164662 0.003951 -0.225583 5.21813 11.31765 7.44218 0.614298 0.344537 0.434237 7.56862 11.18081 7.42444 0.644355 0.061391 -0.241693 7.56393 15.35772 6.46045 -0.136219 -0.295184 0.871701 5.13883 15.49522 7.07536 -0.202194 0.164964 0.105953 0.63440 14.76142 6.07535 -0.432807 0.015016 -0.817836 2.55970 11.14647 6.06010 0.509330 0.059227 0.457808 0.78022 10.22617 4.86377 0.067026 0.200502 0.278095 0.77202 9.44859 1.64170 0.184464 0.181835 -0.102138 16.76968 10.49828 3.47624 -0.163114 -0.163012 -0.275128 0.59336 14.40861 2.02560 -0.255265 -0.223580 -0.165801 1.76957 13.38252 0.09770 -0.275905 -0.198032 -0.240028 2.75878 0.21587 7.48491 0.144607 -1.670792 -0.500066 3.46576 16.55487 6.15003 0.054258 -0.759767 -0.542933 3.89990 16.29084 7.86842 1.073374 -0.021268 0.182260 2.28424 12.28466 9.24087 0.369010 -0.725199 0.484302 1.27202 13.27999 9.82353 -0.194241 0.218824 -0.047564 2.75790 13.47114 10.50865 0.636501 -0.103696 -0.317911 6.01695 3.93209 9.13824 0.146670 -0.057740 -0.230291 5.61293 1.99683 10.30079 0.090212 0.010472 0.767648 0.03218 4.14832 17.10672 -0.009230 0.009938 -0.559309 16.30322 7.75060 2.91154 -0.125497 -0.034090 0.076988 0.18638 12.01198 13.94356 -0.186852 -0.106928 0.163359 8.68266 16.64744 9.63968 0.912455 -0.220900 -0.226081 14.39986 11.34751 12.21184 0.226974 -0.312755 -0.439715 15.49592 6.88746 11.37754 0.321587 2.446945 -0.837201 13.58334 5.51547 5.69318 -0.139412 -0.089067 0.334882 4.52376 5.03105 4.53735 -0.432835 0.090468 -0.727617 8.49923 2.90722 15.67733 0.145845 -0.170568 -0.020707 11.01713 0.87078 1.88483 -0.254958 0.073859 0.146296 14.65584 15.34716 2.58873 -0.178028 0.227710 -0.492441 16.02787 8.59320 0.48107 -0.189640 0.214514 0.333756 6.48750 15.01271 1.37180 2.003259 -0.022232 0.707437 2.01975 15.58254 1.20891 -1.441734 0.083214 0.596993 1.15673 16.53748 10.22129 0.168738 0.512775 -0.153263 4.95378 17.06546 2.63519 -0.897138 0.395061 0.467815 3.69561 12.39509 16.21116 -1.286637 -2.793021 -0.459743 1.36268 8.52361 0.02458 0.126183 -0.975955 0.705487 14.44649 3.00571 8.33823 0.188619 -0.036531 -0.221447 4.15697 12.96498 6.08900 0.237063 0.907692 1.043445 7.40678 1.23654 11.98468 1.574243 0.934161 1.185201 4.12355 0.64772 9.11240 -1.477784 0.639130 -1.009122 9.12436 13.30948 6.72921 0.575992 0.193362 -0.027799 16.83469 13.00528 4.07481 -0.093321 0.014254 0.177332 10.56150 6.21602 14.36342 -0.295942 -0.012584 0.093764 12.36927 5.68257 12.41581 -0.167629 -0.428882 0.317818 12.83034 10.38367 5.77362 -0.082631 -0.140809 -0.007422 11.29447 11.05665 7.23063 -0.131629 0.043697 0.050178 15.40082 5.44878 12.98382 0.217976 -0.030571 0.320566 14.27640 3.27079 11.66208 0.432937 -0.981715 0.097507 4.62422 14.23864 12.36080 -0.406868 1.974525 1.746393 5.66273 0.24022 13.05720 0.725170 0.329919 0.227919 4.54874 8.50191 11.13781 -0.019750 -0.195408 0.119877 6.33260 9.72524 11.96001 0.177818 0.108979 0.010024 5.77908 11.68886 12.24595 -0.362447 -0.185151 0.035073 8.05565 11.52008 12.29553 -0.942694 0.595860 -0.617631 14.52098 16.75736 14.66188 0.220155 0.000174 0.090547 16.87934 5.75807 1.57952 0.077631 0.904465 -0.294379 13.61917 17.03520 6.20754 0.124889 0.028142 0.166031 15.35786 9.16257 12.19151 -0.409351 -0.334041 -0.065298 13.28581 11.18064 16.26197 -0.598122 -0.220022 0.239471 9.49636 1.56229 0.23095 -0.725770 -0.289290 -0.113709 12.00625 15.58518 12.14457 0.854762 0.097731 -0.293552 4.19166 14.59970 1.35327 1.891117 -0.243455 0.361549 10.08380 5.30581 10.54321 0.231018 -0.016478 -0.031494 2.13670 10.72659 16.85317 -0.313579 -0.295647 0.385784 8.06431 12.87630 1.33406 0.145429 -0.316056 -0.152921 5.44887 1.14534 10.86908 0.045837 0.066810 -1.046118 ----------------------------------------------------------------------------------- total drift: 0.068766 -0.018819 0.049419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3148.9116074406 eV energy without entropy= -3148.7954499428 energy(sigma->0) = -3148.87288827 d Force = 0.5476357E+01[ 0.258E+01, 0.838E+01] d Energy = 0.5601934E+01-0.126E+00 d Force = 0.3752880E+03[ 0.363E+03, 0.387E+03] d Ewald = 0.3755640E+03-0.276E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -5.601934 1 .order -5.476357 -8.376294 -2.576419 (g-gl).g = 0.296E+02 g.g = 0.325E+02 gl.gl = 0.373E+02 g(Force) = 0.325E+02 g(Stress)= 0.000E+00 ortho =-0.383E+00 gamma = 0.79572 trial = 0.26053 opt step = 0.35871 (harmonic = 0.37627) maximal distance =0.11108338 next E = -3149.403750 (d E = -6.09408) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3236755E+00 (-0.9238724E+01) number of electron 1495.9999905 magnetization augmentation part 61.4254562 magnetization free energy = -0.314923527560E+04 energy without entropy= -0.314912565001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.2954251E+00 (-0.2595005E+00) number of electron 1495.9999904 magnetization augmentation part 61.4406169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3465 0.3465 free energy = -0.314953070075E+04 energy without entropy= -0.314947087338E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.9359447E-01 (-0.7495614E-01) number of electron 1495.9999904 magnetization augmentation part 61.4324323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5351 0.8973 0.1729 free energy = -0.314943710628E+04 energy without entropy= -0.314932544663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1553891E-01 (-0.3515779E-01) number of electron 1495.9999905 magnetization augmentation part 61.4452724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5465 1.0746 0.4078 0.1572 free energy = -0.314942156737E+04 energy without entropy= -0.314934667408E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1924943E-01 (-0.1584095E-01) number of electron 1495.9999905 magnetization augmentation part 61.4217869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 1.7249 0.9128 0.2227 0.1505 free energy = -0.314940231794E+04 energy without entropy= -0.314927863225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.7047642E-02 (-0.5623990E-02) number of electron 1495.9999902 magnetization augmentation part 61.4320082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7267 2.0398 0.9581 0.2793 0.1516 0.2044 free energy = -0.314940936558E+04 energy without entropy= -0.314926747575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1567247E-01 (-0.2902861E-02) number of electron 1495.9999905 magnetization augmentation part 61.4304628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.1745 0.9332 0.5954 0.2539 0.1509 0.1923 free energy = -0.314939369311E+04 energy without entropy= -0.314927892799E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.3882264E-03 (-0.1071956E-02) number of electron 1495.9999904 magnetization augmentation part 61.4306674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 2.2839 0.9405 0.9405 0.3425 0.2452 0.1509 0.1914 free energy = -0.314939330489E+04 energy without entropy= -0.314927394412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 9) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.4867013E-03 (-0.4410705E-03) number of electron 1495.9999904 magnetization augmentation part 61.4306615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 2.3261 1.0551 1.0551 0.5377 0.3169 0.1509 0.2417 0.1913 free energy = -0.314939281819E+04 energy without entropy= -0.314927507765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 10) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1878098E-04 (-0.2309492E-03) number of electron 1495.9999904 magnetization augmentation part 61.4297266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 2.3447 1.2102 1.2102 0.7106 0.3582 0.1509 0.1911 0.2423 0.2659 free energy = -0.314939279941E+04 energy without entropy= -0.314927199263E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7044610E-04 (-0.1114526E-03) number of electron 1495.9999904 magnetization augmentation part 61.4296719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.3388 1.2500 1.2500 0.7099 0.4963 0.3295 0.1509 0.1912 0.2476 0.2335 free energy = -0.314939272896E+04 energy without entropy= -0.314927472246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3692535E-04 (-0.2540654E-04) number of electron 1495.9999904 magnetization augmentation part 61.4298311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 2.3675 1.4341 1.0918 0.9578 0.9578 0.3798 0.3128 0.1509 0.1911 0.2428 0.2267 free energy = -0.314939269203E+04 energy without entropy= -0.314927310324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 13) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.2840214E-05 (-0.5426052E-05) number of electron 1495.9999904 magnetization augmentation part 61.4298311 magnetization free energy = -0.314939269487E+04 energy without entropy= -0.314927326758E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5926 2 -54.3770 3 -54.3595 4 -54.1206 5 -53.9035 6 -54.2996 7 -56.5508 8 -56.7735 9 -56.0970 10 -53.9876 11 -54.4273 12 -53.9101 13 -53.8510 14 -53.7385 15 -54.2203 16 -54.9625 17 -54.9816 18 -55.5413 19 -54.6592 20 -54.3642 21 -54.4473 22 -54.0109 23 -55.7189 24 -55.4442 25 -53.8363 26 -53.7122 27 -54.0244 28 -54.0062 29 -54.3121 30 -54.1450 31 -54.6288 32 -54.0039 33 -54.8308 34 -54.4434 35 -55.8606 36 -55.3592 37 -54.0763 38 -53.8573 39 -53.8805 40 -53.6509 41 -53.6327 42 -53.0772 43 -53.6776 44 -54.8084 45 -54.8557 46 -54.7493 47 -54.6216 48 -54.6250 49 -54.9829 50 -57.0375 51 -56.8632 52 -57.8727 53 -54.3761 54 -54.1339 55 -54.3008 56 -53.8729 57 -53.6516 58 -54.1006 59 -54.8661 60 -54.6544 61 -55.4460 62 -54.3120 63 -54.2518 64 -54.4272 65 -54.3557 66 -55.7287 67 -55.3529 68 -53.8880 69 -53.9744 70 -53.9496 71 -53.9889 72 -54.1473 73 -54.2294 74 -53.6897 75 -53.1423 76 -53.0517 77 -52.9286 78 -54.9787 79 -55.1439 80 -53.7965 81 -53.8025 82 -53.8841 83 -53.5609 84 -53.5898 85 -53.5253 86 -55.0322 87 -54.1171 88 -53.8958 89 -53.4228 90 -55.5872 91 -54.6452 92 -54.2750 93 -56.4506 94 -56.6424 95 -56.3526 96 -54.6685 97 -53.8987 98 -53.8665 99 -54.0322 100 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-1.015610 -0.730886 16.63445 15.15934 12.94038 -0.455940 0.369351 0.965885 8.26418 15.14663 11.84815 1.061800 -0.057200 1.140031 3.92220 14.38319 9.95139 -0.921110 0.699319 -0.262657 4.78454 12.93566 10.98632 -0.536046 -1.086122 -0.728678 6.47305 10.64729 15.38515 0.013565 0.381235 -0.436482 6.23183 14.54216 13.53170 -0.502772 0.096605 0.908384 7.63723 15.52662 15.77617 -0.259789 -0.122843 0.304482 7.14353 10.92642 1.16048 -0.062862 0.056673 -0.044033 8.69136 14.85673 0.79914 0.372833 -0.003920 0.099806 7.98871 11.28218 5.51485 0.225877 0.050101 0.063710 7.66606 11.03511 3.07324 -0.018835 0.081138 0.214075 9.16238 15.07157 2.58050 -0.004779 -0.318073 0.087644 9.66734 15.14440 5.02513 0.179564 0.024586 -0.203182 5.22651 11.31736 7.44625 0.612921 0.376819 0.430680 7.58504 11.18091 7.41418 0.595421 0.012305 -0.210837 7.56951 15.36266 6.45637 -0.209462 -0.345808 0.911778 5.14491 15.48319 7.08055 -0.399923 0.462157 0.030550 0.62041 14.76099 6.06815 -0.360369 0.027073 -0.773734 2.55854 11.14637 6.06321 0.507813 0.073779 0.444918 0.77614 10.22741 4.86422 0.076626 0.137618 0.246779 0.77748 9.44569 1.64035 0.166126 0.262445 -0.104903 16.76678 10.49252 3.47045 -0.151989 -0.153995 -0.281308 0.58714 14.40426 2.01962 -0.264729 -0.224745 -0.140242 1.76243 13.38034 0.08999 -0.303207 -0.255486 -0.185092 2.75703 0.21445 7.47350 0.235394 -1.728834 -0.556819 3.45971 16.55045 6.14047 0.226021 -0.693062 -0.953027 3.90723 16.29774 7.85924 1.044250 -0.004580 0.118735 2.28702 12.27708 9.24297 0.365299 -0.746457 0.509171 1.28209 13.28638 9.82193 -0.497295 0.187639 0.023190 2.76432 13.47028 10.50898 0.576609 -0.158515 -0.368799 6.01913 3.93012 9.13427 0.132406 -0.041969 -0.224064 5.61609 2.00516 10.31205 0.011218 -0.098270 0.748729 0.04016 4.14512 17.10858 -0.407875 0.539417 -0.476519 16.29320 7.75272 2.91791 -0.323034 -0.514140 -0.343945 0.18266 12.01530 13.94665 -0.155861 -0.158297 0.141233 8.68657 16.65025 9.63747 0.988494 -0.165460 -0.232475 14.40320 11.34799 12.20972 0.122627 0.175905 -0.176858 15.50814 6.90467 11.36616 0.755559 0.960213 -0.550082 13.58080 5.51285 5.69934 -0.111396 -0.057958 0.319986 4.53013 5.02509 4.53400 -0.658649 0.107487 -0.856003 8.50034 2.89921 15.68071 -0.714369 0.117945 -0.550815 11.02082 0.86770 1.87756 -0.269689 -0.026596 0.318097 14.65188 15.34924 2.58326 -0.148235 0.217052 -0.435142 16.02556 8.59747 0.46957 -0.160042 0.092472 0.615858 6.47757 15.01857 1.35742 5.065623 -0.394022 2.163837 2.03347 15.57639 1.20801 -3.653960 0.672727 1.648081 1.15661 16.53534 10.21682 0.080668 0.783560 -0.058401 4.95346 17.07246 2.62711 -1.315341 0.253932 0.756541 3.69384 12.39011 16.21045 -1.159604 -2.420230 -0.389486 1.38231 8.51900 0.02313 -0.738350 -2.064900 1.711248 14.44389 3.00701 8.34275 0.226830 -0.029659 -0.269522 4.16496 12.96421 6.09455 0.198177 0.911815 0.970786 7.39376 1.23241 11.97675 4.539382 3.249834 3.099964 4.11716 0.65093 9.12707 -1.497321 0.540526 -1.018651 9.13660 13.31573 6.72360 0.337670 0.152238 0.107844 16.83405 13.00323 4.07027 -0.077985 -0.045067 0.272211 10.55261 6.21850 14.36756 -0.295536 -0.014137 0.087645 12.37443 5.69242 12.41474 -0.161150 -0.527727 0.380419 12.82857 10.38369 5.77608 -0.064799 -0.170939 -0.056385 11.29504 11.05425 7.23131 -0.184926 0.058778 0.070274 15.39878 5.45463 12.97539 0.236333 -0.038990 0.240663 14.28073 3.24903 11.66426 0.461340 -0.966067 0.058923 4.64179 14.24147 12.33919 -0.989319 2.280943 2.859121 5.66703 0.24805 13.06420 0.691207 0.404489 0.118903 4.54796 8.49572 11.14132 -0.030761 -0.216008 0.131127 6.32625 9.72222 11.96533 0.173082 0.100551 0.014020 5.78853 11.69076 12.25191 -0.518552 -0.269319 -0.035376 8.05949 11.51179 12.28404 -0.994000 0.720046 -0.503240 14.52590 16.75512 14.67036 0.073389 0.242696 0.003929 16.88459 5.75765 1.57392 -0.153768 1.089786 -0.209604 13.61645 17.03700 6.21018 0.151440 -0.122909 0.157004 15.35316 9.16475 12.18753 -0.238592 -0.378456 0.222211 13.27904 11.18223 16.26167 -0.560060 -0.277749 0.298058 9.49763 1.55622 0.23014 -1.170823 -0.364725 -0.098408 12.00381 15.58668 12.14112 0.931145 0.036696 -0.286982 4.19393 14.59882 1.34527 1.822723 -0.611211 1.152643 10.08424 5.30677 10.54499 0.173888 -0.038336 0.013761 2.13845 10.72199 16.84993 -0.493509 -0.136277 0.678735 8.06719 12.87733 1.33428 0.065235 -0.605030 -0.060302 5.45357 1.14647 10.87243 0.148883 0.126042 -1.026858 ----------------------------------------------------------------------------------- total drift: 0.038168 -0.037754 0.046304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3149.3926948742 eV energy without entropy= -3149.2732675762 energy(sigma->0) = -3149.35288577 d Force = 0.4712724E+00[-0.283E-01, 0.971E+00] d Energy = 0.4810874E+00-0.982E-02 d Force = 0.1351038E+03[ 0.133E+03, 0.137E+03] d Ewald = 0.1351211E+03-0.173E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3597124E+01 (-0.6374712E+02) number of electron 1495.9999976 magnetization augmentation part 61.4458424 magnetization free energy = -0.315298981608E+04 energy without entropy= -0.315289692204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1450418E+01 (-0.1896630E+01) number of electron 1495.9999970 magnetization augmentation part 61.4240966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5694 0.5694 free energy = -0.315444023384E+04 energy without entropy= -0.315434578579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.5348277E-01 (-0.3086012E+00) number of electron 1495.9999978 magnetization augmentation part 61.4802141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5674 0.8860 0.2488 free energy = -0.315449371661E+04 energy without entropy= -0.315449961869E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2989368E+00 (-0.9762888E-01) number of electron 1495.9999970 magnetization augmentation part 61.4191948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 1.0097 0.6337 0.2078 free energy = -0.315419477983E+04 energy without entropy= -0.315413783240E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 5) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) : 0.2219214E-01 (-0.8532649E-01) number of electron 1495.9999976 magnetization augmentation part 61.4216671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8212 1.7967 1.0175 0.2902 0.1802 free energy = -0.315417258769E+04 energy without entropy= -0.315411006883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.5616623E-01 (-0.2173268E-01) number of electron 1495.9999971 magnetization augmentation part 61.4108637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 2.0457 1.0219 0.4140 0.2793 0.1760 free energy = -0.315411642146E+04 energy without entropy= -0.315395157175E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.2582273E-01 (-0.3190293E-01) number of electron 1495.9999973 magnetization augmentation part 61.4163166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7744 2.2095 0.9708 0.7358 0.1767 0.3005 0.2532 free energy = -0.315409059872E+04 energy without entropy= -0.315400464325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 8) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3012067E-02 (-0.6117484E-02) number of electron 1495.9999973 magnetization augmentation part 61.4200488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.2720 0.9428 0.9428 0.3441 0.1765 0.2631 0.2271 free energy = -0.315408758666E+04 energy without entropy= -0.315396962904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 9) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.4121017E-02 (-0.1440211E-02) number of electron 1495.9999973 magnetization augmentation part 61.4161499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 2.2826 1.0396 1.0396 0.5616 0.3052 0.2552 0.1732 0.1864 free energy = -0.315408346564E+04 energy without entropy= -0.315396855924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 10) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1294888E-02 (-0.7829258E-03) number of electron 1495.9999973 magnetization augmentation part 61.4178602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 2.2535 1.2763 1.2763 0.7604 0.3974 0.2999 0.2570 0.1830 0.1727 free energy = -0.315408217075E+04 energy without entropy= -0.315396658421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.3564984E-03 (-0.3693654E-03) number of electron 1495.9999973 magnetization augmentation part 61.4172571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 2.3123 1.6440 1.1166 0.7406 0.7406 0.3712 0.2977 0.2546 0.1832 0.1727 free energy = -0.315408181425E+04 energy without entropy= -0.315396339393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.4194735E-06 (-0.9641485E-04) number of electron 1495.9999973 magnetization augmentation part 61.4173410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 2.4070 1.7095 1.0028 1.0028 0.8530 0.4919 0.3510 0.2990 0.2548 0.1831 0.1727 free energy = -0.315408181467E+04 energy without entropy= -0.315396243968E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1348078E-04 (-0.2929981E-04) number of electron 1495.9999973 magnetization augmentation part 61.4175764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 2.5191 1.7184 1.2234 1.2234 0.7577 0.7577 0.3983 0.3510 0.2971 0.2549 0.1727 0.1832 free energy = -0.315408180119E+04 energy without entropy= -0.315396390366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 14) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.1434423E-04 (-0.1005107E-04) number of electron 1495.9999973 magnetization augmentation part 61.4177997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 2.5791 1.8641 1.1741 1.1741 0.8799 0.8799 0.6873 0.3996 0.3459 0.2976 0.2549 0.1727 0.1832 free energy = -0.315408181553E+04 energy without entropy= -0.315396355940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 15) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.1553833E-04 (-0.1865604E-05) number of electron 1495.9999973 magnetization augmentation part 61.4176919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 2.6333 2.0117 1.2629 1.1996 1.1996 0.9383 0.7578 0.6673 0.3973 0.3462 0.2974 0.2549 0.1727 0.1832 free energy = -0.315408183107E+04 energy without entropy= -0.315396356532E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 16) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.1740616E-04 (-0.1117079E-05) number of electron 1495.9999973 magnetization augmentation part 61.4175859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 2.6932 2.1546 1.5234 1.0744 1.0744 1.0237 0.8295 0.8295 0.6318 0.3984 0.3457 0.2975 0.2549 0.1727 0.1832 free energy = -0.315408184848E+04 energy without entropy= -0.315396366186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 17) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.1200862E-04 (-0.4341238E-06) number of electron 1495.9999973 magnetization augmentation part 61.4175716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 2.7706 2.3554 1.6525 1.3089 1.1001 1.1001 0.9237 0.7604 0.7604 0.6063 0.3981 0.3459 0.2974 0.2549 0.1727 0.1832 free energy = -0.315408186049E+04 energy without entropy= -0.315396367647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 18) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.9077194E-05 (-0.2827861E-06) number of electron 1495.9999973 magnetization augmentation part 61.4175716 magnetization free energy = -0.315408186957E+04 energy without entropy= -0.315396373565E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5806 2 -54.3947 3 -54.3609 4 -54.1049 5 -53.8805 6 -54.2991 7 -56.6368 8 -56.8575 9 -56.0324 10 -53.9198 11 -54.4089 12 -53.8944 13 -53.8069 14 -53.6984 15 -54.2117 16 -54.9846 17 -54.9744 18 -55.5445 19 -54.6631 20 -54.3803 21 -54.4615 22 -54.0418 23 -55.7397 24 -55.4471 25 -53.8627 26 -53.7294 27 -54.0253 28 -54.0038 29 -54.3167 30 -54.1698 31 -54.5867 32 -54.0004 33 -54.7411 34 -54.4083 35 -55.7870 36 -55.2505 37 -53.9982 38 -53.7606 39 -53.7836 40 -53.5576 41 -53.6713 42 -53.0577 43 -53.6003 44 -54.7240 45 -54.7921 46 -54.7035 47 -54.5785 48 -54.5878 49 -54.9469 50 -57.0196 51 -56.9581 52 -57.8500 53 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15.21667 5.48362 0.031271 -0.188638 0.148820 1.79684 13.18654 4.65147 0.285959 -0.298988 0.344135 2.53697 13.29505 2.18493 -0.627783 -0.113350 0.351082 15.37972 12.77802 9.61251 -0.105062 0.282638 -0.009101 14.39547 13.27463 8.29807 0.272741 0.700885 -0.512666 14.09365 13.95441 9.82162 -0.208343 -0.085951 0.078602 0.86072 16.00379 12.37752 0.685585 1.462755 0.068406 0.27082 14.52875 11.81390 0.516012 -1.486194 -0.770047 16.63919 15.17455 12.97615 -0.221436 0.418145 0.514118 8.29310 15.15328 11.85813 0.654571 -0.175884 0.736405 3.91914 14.40354 9.99146 -0.509229 0.960643 -0.265081 4.78038 12.94848 10.98258 -0.491503 -1.146991 -0.679948 6.47423 10.65867 15.37914 -0.053649 0.021861 -0.533935 6.19410 14.56355 13.57885 -0.360392 -0.262044 1.005902 7.61746 15.51209 15.81024 -0.266764 0.186448 0.309523 7.14416 10.92675 1.17287 -0.071098 -0.012389 -0.028296 8.70943 14.84274 0.80235 0.304119 -0.159486 -0.046655 7.99175 11.29099 5.51328 0.266316 0.080023 0.066373 7.65940 11.04377 3.08179 -0.041424 -0.028110 0.168951 9.15976 15.06551 2.57227 0.022611 -0.220129 0.002382 9.67503 15.14996 5.00729 0.235794 0.164349 -0.137366 5.25356 11.32180 7.46120 0.545025 0.134696 0.466233 7.62986 11.18131 7.38837 0.573916 -0.175528 -0.138570 7.57918 15.36906 6.45957 -0.132536 -0.186218 0.586817 5.15310 15.46250 7.09261 -0.518229 0.629801 -0.023061 0.58421 14.76040 6.04155 0.008328 -0.098675 -0.379016 2.56281 11.14715 6.07620 0.085858 0.335056 0.437057 0.76805 10.23206 4.86858 0.050313 0.206463 0.308636 0.79197 9.44276 1.63590 0.147977 -0.095969 -0.196853 16.75824 10.47755 3.45370 -0.153364 -0.168245 -0.225984 0.56964 14.39148 2.00433 -0.238813 -0.294339 -0.142559 1.74236 13.37200 0.07021 -0.363181 -0.234600 -0.079625 2.75628 0.18793 7.44041 0.038190 -0.940081 -0.369800 3.44924 16.53118 6.10620 0.344024 -0.593636 -1.182360 3.93776 16.31313 7.84030 0.321432 0.091901 -0.488282 2.29818 12.25004 9.25454 0.319279 -0.690826 0.589863 1.29793 13.30325 9.81866 -0.604219 0.093810 0.003622 2.78649 13.46622 10.50475 0.519669 -0.287170 -0.152754 6.02582 3.92515 9.12234 -0.031960 0.143979 -0.228778 5.62331 2.02248 10.34738 -0.024063 0.215955 0.399085 0.05251 4.14525 17.10631 -0.183497 0.262978 -0.500872 16.26639 7.75050 2.92751 -0.788154 -1.573029 -1.156795 0.17222 12.02059 13.95548 -0.093006 -0.197007 0.135219 8.70870 16.65430 9.62938 0.806627 -0.072022 -0.217987 14.41233 11.35143 12.20259 -0.148810 1.523846 0.585737 15.54570 6.95618 11.33323 2.658402 -4.918930 0.318761 13.57360 5.50620 5.71746 -0.035105 0.051596 0.275118 4.53547 5.01321 4.51492 -0.447407 0.289141 -0.801792 8.49317 2.88286 15.68083 -1.462170 0.451757 -1.047159 11.02545 0.86047 1.86560 -0.259413 -0.090914 0.352813 14.64102 15.35685 2.56513 -0.037764 0.283271 -0.235443 16.01821 8.60829 0.45215 -0.014648 0.056519 0.111547 6.52380 15.02636 1.35446 -1.621106 0.262664 -0.874261 2.01481 15.57170 1.22827 0.248968 -0.439310 -0.098027 1.15744 16.54115 10.20601 0.087581 0.657457 0.322512 4.93497 17.09157 2.61923 -0.763034 0.007588 0.369022 3.67421 12.34623 16.20360 1.277220 3.201308 0.386534 1.41630 8.48077 0.04303 0.272109 -0.381693 0.388586 14.44114 3.00953 8.34924 -0.021907 0.120424 -0.200868 4.18552 12.97481 6.12008 -1.238738 -0.034146 -0.315900 7.42596 1.26708 12.00090 0.254946 -0.077072 0.090798 4.08262 0.66543 9.14615 -0.113410 -0.407965 0.909039 9.16857 13.33176 6.71251 -0.354536 0.039006 0.279000 16.83155 12.99803 4.06376 -0.040130 -0.150025 0.412993 10.52870 6.22386 14.37801 -0.287912 -0.002227 0.060476 12.38382 5.70733 12.41749 -0.420398 -0.446172 0.232870 12.82373 10.38143 5.78081 -0.048476 -0.225011 -0.171067 11.29383 11.04967 7.23377 -0.259656 0.090622 0.083928 15.39739 5.46722 12.95977 0.253035 -0.020462 -0.028057 14.29668 3.18724 11.66993 0.524436 -0.904803 -0.067355 4.66776 14.27866 12.32945 -0.805313 1.648218 2.389149 5.68600 0.27106 13.08147 0.575924 0.550175 -0.196646 4.54582 8.47895 11.15094 -0.082084 -0.253332 0.161204 6.31436 9.71682 11.97744 -0.023882 -0.253287 0.084901 5.80266 11.69137 12.26478 -0.577080 -0.124305 -0.056381 8.05465 11.50295 12.25152 -0.901143 0.843682 -0.281299 14.53792 16.75337 14.68942 -0.299597 0.479687 -0.119371 16.89428 5.77144 1.55857 -0.167651 0.858434 -0.055263 13.61241 17.03937 6.21822 -0.159702 -0.256530 0.122034 15.33940 9.16450 12.18164 0.106163 -0.188617 0.875617 13.25633 11.18202 16.26501 -0.435894 -0.190008 0.307882 9.48466 1.53772 0.22699 -0.834125 -0.331617 -0.002911 12.01092 15.59053 12.12952 -0.118526 -0.212257 -0.066699 4.22363 14.58857 1.34294 0.149967 -0.668466 1.458995 10.08757 5.30841 10.54917 -0.141434 0.060663 0.175751 2.13572 10.70986 16.85183 -0.213612 0.271088 0.479732 8.07451 12.87146 1.33396 0.172956 -0.633335 -0.026120 5.46613 1.15070 10.86605 0.844062 -0.118486 -0.371789 ----------------------------------------------------------------------------------- total drift: 0.026893 -0.084256 0.015222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3154.0818695651 eV energy without entropy= -3153.9637356454 energy(sigma->0) = -3154.04249159 d Force = 0.4693938E+01[ 0.171E+01, 0.768E+01] d Energy = 0.4689175E+01 0.476E-02 d Force = 0.5020611E+03[ 0.491E+03, 0.513E+03] d Ewald = 0.5020521E+03 0.908E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.689175 1 .order -4.693938 -7.677085 -1.710791 (g-gl).g = 0.255E+02 g.g = 0.276E+02 gl.gl = 0.325E+02 g(Force) = 0.276E+02 g(Stress)= 0.000E+00 ortho =-0.288E+00 gamma = 0.78462 trial = 0.28017 opt step = 0.36051 (harmonic = 0.36051) maximal distance =0.10912447 next E = -3154.331911 (d E = -4.93922) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1578728E+00 (-0.5257440E+01) number of electron 1495.9999946 magnetization augmentation part 61.4272134 magnetization free energy = -0.315423973331E+04 energy without entropy= -0.315413025788E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1148030E+00 (-0.1433480E+00) number of electron 1495.9999946 magnetization augmentation part 61.4098701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5506 0.5506 free energy = -0.315435453632E+04 energy without entropy= -0.315422717136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.7465815E-02 (-0.2799270E-01) number of electron 1495.9999947 magnetization augmentation part 61.4328526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5400 0.8895 0.1905 free energy = -0.315436200214E+04 energy without entropy= -0.315427578342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.2118687E-01 (-0.9305295E-02) number of electron 1495.9999945 magnetization augmentation part 61.4200406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5667 1.1221 0.4293 0.1488 free energy = -0.315434081527E+04 energy without entropy= -0.315423824137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1204213E-01 (-0.1326556E-01) number of electron 1495.9999947 magnetization augmentation part 61.4170714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7691 1.7157 0.9481 0.2712 0.1412 free energy = -0.315432877314E+04 energy without entropy= -0.315422191025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.5042969E-02 (-0.5176813E-02) number of electron 1495.9999946 magnetization augmentation part 61.4195478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 2.0354 0.9977 0.3016 0.1404 0.2172 free energy = -0.315433381611E+04 energy without entropy= -0.315419387517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 7) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.8110941E-02 (-0.2587289E-02) number of electron 1495.9999946 magnetization augmentation part 61.4168460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.1640 0.9879 0.4863 0.2799 0.1402 0.1877 free energy = -0.315432570517E+04 energy without entropy= -0.315421114754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.5423745E-03 (-0.5148030E-03) number of electron 1495.9999946 magnetization augmentation part 61.4195252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.2733 0.9213 0.9213 0.3230 0.2550 0.1401 0.1836 free energy = -0.315432516280E+04 energy without entropy= -0.315421415160E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 9) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2714945E-03 (-0.1727615E-03) number of electron 1495.9999946 magnetization augmentation part 61.4187251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 2.3108 1.0569 1.0569 0.5141 0.3068 0.2501 0.1401 0.1820 free energy = -0.315432489130E+04 energy without entropy= -0.315420861462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 10) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6730556E-04 (-0.7339737E-04) number of electron 1495.9999946 magnetization augmentation part 61.4188749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 2.3121 1.2661 1.2661 0.7174 0.4015 0.3028 0.2495 0.1401 0.1819 free energy = -0.315432482400E+04 energy without entropy= -0.315420957743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1851348E-04 (-0.2370445E-04) number of electron 1495.9999946 magnetization augmentation part 61.4184181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 2.3419 1.3806 1.2623 0.7537 0.7537 0.3816 0.1401 0.3028 0.2494 0.1819 free energy = -0.315432480548E+04 energy without entropy= -0.315420936595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 12) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1142005E-05 (-0.6028865E-05) number of electron 1495.9999946 magnetization augmentation part 61.4184181 magnetization free energy = -0.315432480663E+04 energy without entropy= -0.315420900171E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5775 2 -54.3988 3 -54.3618 4 -54.0996 5 -53.8746 6 -54.3001 7 -56.6579 8 -56.8793 9 -56.0159 10 -53.9036 11 -54.4053 12 -53.8899 13 -53.7952 14 -53.6883 15 -54.2094 16 -54.9909 17 -54.9722 18 -55.5454 19 -54.6642 20 -54.3850 21 -54.4654 22 -54.0505 23 -55.7457 24 -55.4490 25 -53.8719 26 -53.7350 27 -54.0264 28 -54.0039 29 -54.3188 30 -54.1768 31 -54.5776 32 -54.0011 33 -54.7174 34 -54.4029 35 -55.7736 36 -55.2251 37 -53.9810 38 -53.7378 39 -53.7604 40 -53.5352 41 -53.6835 42 -53.0535 43 -53.5828 44 -54.6956 45 -54.7708 46 -54.6884 47 -54.5632 48 -54.5749 49 -54.9339 50 -57.0135 51 -56.9916 52 -57.8427 53 -54.3610 54 -54.1114 55 -54.2918 56 -53.8767 57 -53.6626 58 -54.0908 59 -54.8309 60 -54.6502 61 -55.4271 62 -54.3074 63 -54.2428 64 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221 -55.3997 222 -56.3609 223 -55.2773 224 -58.3136 225 -54.8260 226 -54.6818 227 -54.3632 228 -54.5248 229 -54.6064 230 -53.9628 231 -54.9403 232 -54.6036 233 -55.3547 234 -54.3103 235 -54.1818 236 -54.3981 237 -54.3151 238 -55.5523 239 -55.5620 240 -54.4798 241 -54.7708 242 -55.0640 243 -54.8474 244 -56.2100 245 -55.0133 246 -55.5865 247 -54.8872 248 -55.2568 249 -54.5644 250 -55.1867 251 -55.2990 252 -53.9493 253 -53.7455 254 -53.9771 255 -54.0631 256 -53.1422 257 -53.5889 258 -55.1073 259 -37.5036 260 -37.6738 261 -36.1755 262 -37.0714 263 -36.9791 264 -37.1467 265 -38.3570 266 -38.1833 267 -37.8165 268 -38.0364 269 -38.0425 270 -37.6225 271 -37.4940 272 -37.3614 273 -37.5756 274 -37.4064 275 -37.3436 276 -38.3970 277 -37.2608 278 -36.8840 279 -37.4819 280 -37.0105 281 -36.8410 282 -37.6811 283 -37.8523 284 -37.3886 285 -36.8180 286 -37.2031 287 -36.7655 288 -37.9156 289 -37.7502 290 -37.4186 291 -37.0911 292 -37.2558 293 -37.0249 294 -38.1492 295 -38.2471 296 -37.6340 297 -37.7327 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-0.118437 5.26132 11.32307 7.46549 0.525405 0.063921 0.476443 7.64271 11.18142 7.38096 0.567556 -0.226803 -0.119227 7.58196 15.37090 6.46048 -0.106714 -0.135723 0.488397 5.15545 15.45657 7.09606 -0.552555 0.678777 -0.038807 0.57384 14.76023 6.03393 0.114099 -0.134108 -0.268126 2.56404 11.14737 6.07993 -0.031907 0.404587 0.431677 0.76573 10.23339 4.86983 0.042941 0.226246 0.326465 0.79612 9.44192 1.63463 0.144686 -0.201799 -0.222222 16.75579 10.47326 3.44889 -0.154004 -0.172242 -0.210335 0.56462 14.38782 1.99995 -0.230632 -0.314426 -0.143588 1.73661 13.36961 0.06454 -0.379811 -0.228245 -0.049510 2.75607 0.18032 7.43092 -0.030557 -0.691869 -0.307731 3.44623 16.52566 6.09637 0.375338 -0.567494 -1.245689 3.94651 16.31754 7.83487 0.131988 0.115474 -0.641813 2.30138 12.24229 9.25786 0.306943 -0.681645 0.603323 1.30247 13.30808 9.81772 -0.629307 0.065207 -0.001395 2.79284 13.46505 10.50354 0.501148 -0.327129 -0.088012 6.02773 3.92372 9.11892 -0.080320 0.198785 -0.229593 5.62538 2.02745 10.35752 -0.036074 0.304841 0.307334 0.05605 4.14528 17.10566 -0.115359 0.177949 -0.510514 16.25870 7.74987 2.93026 -0.906769 -1.858700 -1.369389 0.16923 12.02211 13.95802 -0.074217 -0.208418 0.132927 8.71504 16.65546 9.62706 0.749428 -0.043830 -0.211697 14.41495 11.35242 12.20055 -0.230742 1.956642 0.824595 15.55647 6.97095 11.32379 3.436344 -7.072545 0.568269 13.57153 5.50429 5.72266 -0.013486 0.085216 0.261874 4.53700 5.00980 4.50945 -0.384434 0.343280 -0.783532 8.49111 2.87817 15.68086 -1.688718 0.551158 -1.202691 11.02678 0.85839 1.86217 -0.259226 -0.110406 0.359730 14.63790 15.35904 2.55993 -0.002348 0.301579 -0.176122 16.01611 8.61139 0.44716 0.028643 0.049535 -0.028595 6.53705 15.02860 1.35362 -2.814998 0.360667 -1.382753 2.00946 15.57036 1.23407 1.120331 -0.674027 -0.501601 1.15768 16.54282 10.20291 0.092976 0.618531 0.434187 4.92967 17.09705 2.61697 -0.612972 -0.054868 0.258127 3.66858 12.33365 16.20163 2.328562 5.619532 0.703269 1.42604 8.46981 0.04874 0.508251 0.045165 0.053560 14.44035 3.01025 8.35110 -0.092145 0.163857 -0.181535 4.19141 12.97785 6.12740 -1.727654 -0.330833 -0.754896 7.43520 1.27702 12.00782 -0.605332 -0.745923 -0.569707 4.07271 0.66959 9.15163 0.213854 -0.621451 1.325344 9.17774 13.33636 6.70933 -0.541538 0.003161 0.321593 16.83084 12.99654 4.06189 -0.029785 -0.180017 0.453502 10.52185 6.22540 14.38100 -0.284658 0.002055 0.053320 12.38651 5.71160 12.41827 -0.492651 -0.422812 0.189687 12.82234 10.38078 5.78217 -0.043776 -0.240910 -0.204839 11.29348 11.04836 7.23448 -0.282115 0.100350 0.087275 15.39700 5.47083 12.95529 0.264953 -0.020199 -0.106791 14.30125 3.16952 11.67156 0.540990 -0.889528 -0.103894 4.67521 14.28932 12.32666 -0.758691 1.480459 2.282853 5.69144 0.27765 13.08643 0.540261 0.605052 -0.295697 4.54521 8.47414 11.15370 -0.098166 -0.263547 0.167697 6.31095 9.71527 11.98091 -0.074204 -0.345070 0.102790 5.80671 11.69155 12.26847 -0.590905 -0.082923 -0.059014 8.05327 11.50042 12.24220 -0.871484 0.880942 -0.213422 14.54137 16.75287 14.69488 -0.402791 0.548218 -0.154761 16.89706 5.77539 1.55417 -0.172910 0.792308 -0.007604 13.61125 17.04005 6.22053 -0.248681 -0.295137 0.112602 15.33546 9.16443 12.17994 0.203471 -0.132481 1.067599 13.24981 11.18197 16.26597 -0.400723 -0.163818 0.309174 9.48094 1.53241 0.22609 -0.743653 -0.322680 0.022497 12.01295 15.59163 12.12620 -0.429782 -0.287704 -0.001636 4.23215 14.58564 1.34227 -0.465439 -0.748018 1.603701 10.08852 5.30888 10.55037 -0.232191 0.089545 0.222203 2.13494 10.70639 16.85238 -0.167357 0.374410 0.447420 8.07661 12.86978 1.33386 0.202421 -0.642566 -0.017047 5.46973 1.15191 10.86422 1.039345 -0.163497 -0.187286 ----------------------------------------------------------------------------------- total drift: 0.008443 -0.096487 0.051730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3154.3248066251 eV energy without entropy= -3154.2090017115 energy(sigma->0) = -3154.28620499 d Force = 0.2420314E+00[-0.649E-02, 0.491E+00] d Energy = 0.2429371E+00-0.906E-03 d Force = 0.1398977E+03[ 0.139E+03, 0.141E+03] d Ewald = 0.1398981E+03-0.407E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2809299E+01 (-0.5944977E+02) number of electron 1495.9999909 magnetization augmentation part 61.3322023 magnetization free energy = -0.315713410419E+04 energy without entropy= -0.315699703666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1696646E+01 (-0.1646702E+01) number of electron 1495.9999907 magnetization augmentation part 61.3209336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5067 0.5067 free energy = -0.315883075061E+04 energy without entropy= -0.315885567043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3870304E+00 (-0.3512550E+00) number of electron 1495.9999909 magnetization augmentation part 61.3589010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5744 0.9072 0.2416 free energy = -0.315844372022E+04 energy without entropy= -0.315839652335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1845413E+00 (-0.1239890E+00) number of electron 1495.9999908 magnetization augmentation part 61.2924875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 1.2908 1.0564 0.2075 free energy = -0.315825917894E+04 energy without entropy= -0.315814298715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.3654485E-01 (-0.1047329E+00) number of electron 1495.9999906 magnetization augmentation part 61.3269924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 1.9986 1.0357 0.3343 0.1981 free energy = -0.315829572379E+04 energy without entropy= -0.315820590261E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 6) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) : 0.2189812E-01 (-0.6267759E-01) number of electron 1495.9999909 magnetization augmentation part 61.3026204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 2.1514 1.0168 0.4239 0.2015 0.2015 free energy = -0.315827382567E+04 energy without entropy= -0.315827129047E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 7) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.7116721E-01 (-0.2459961E-01) number of electron 1495.9999908 magnetization augmentation part 61.3034676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7840 2.2524 0.8417 0.8417 0.3593 0.1970 0.2117 free energy = -0.315820265846E+04 energy without entropy= -0.315809720794E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3170589E-02 (-0.3075458E-02) number of electron 1495.9999908 magnetization augmentation part 61.3036326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7569 2.2682 0.9784 0.9784 0.4179 0.2312 0.2312 0.1929 free energy = -0.315819948787E+04 energy without entropy= -0.315806657600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 9) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2130789E-02 (-0.1814223E-02) number of electron 1495.9999907 magnetization augmentation part 61.3016998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.2522 1.1788 1.1788 0.6299 0.3905 0.2493 0.2119 0.1934 free energy = -0.315819735709E+04 energy without entropy= -0.315807833551E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6541737E-03 (-0.4365260E-03) number of electron 1495.9999908 magnetization augmentation part 61.3035971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 2.2956 1.3531 1.1105 0.6843 0.6843 0.3596 0.2451 0.2123 0.1933 free energy = -0.315819670291E+04 energy without entropy= -0.315807195471E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.9765897E-04 (-0.2034842E-03) number of electron 1495.9999908 magnetization augmentation part 61.3049169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 2.4057 1.5195 1.0309 0.9007 0.9007 0.4793 0.3449 0.2470 0.2118 0.1932 free energy = -0.315819680057E+04 energy without entropy= -0.315807573925E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 12) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1623082E-03 (-0.6430918E-04) number of electron 1495.9999908 magnetization augmentation part 61.3038180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 2.4645 1.6186 1.1228 1.1228 0.8163 0.6296 0.4474 0.3448 0.2464 0.1932 0.2120 free energy = -0.315819696288E+04 energy without entropy= -0.315807440273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 13) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.6966911E-04 (-0.2547757E-04) number of electron 1495.9999908 magnetization augmentation part 61.3037907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 2.5366 1.8003 1.1016 1.1016 0.9312 0.7289 0.5155 0.1932 0.2120 0.2464 0.3441 0.4189 free energy = -0.315819703255E+04 energy without entropy= -0.315807562320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 14) --------------------------------------- eigenvalue-minimisations : 2079 total energy-change (2. order) :-0.7929876E-04 (-0.6664254E-05) number of electron 1495.9999908 magnetization augmentation part 61.3037953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 2.5981 1.9134 1.0951 1.0951 1.1233 0.8234 0.6560 0.5087 0.1932 0.2120 0.2465 0.3419 0.4092 free energy = -0.315819711185E+04 energy without entropy= -0.315807548870E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 15) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.6400076E-04 (-0.1969480E-05) number of electron 1495.9999908 magnetization augmentation part 61.3038424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 2.6262 2.0157 1.2112 1.2112 1.1969 0.8377 0.7572 0.6019 0.1932 0.2120 0.2465 0.4621 0.3418 0.4081 free energy = -0.315819717585E+04 energy without entropy= -0.315807569017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 16) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.5068594E-04 (-0.1585493E-05) number of electron 1495.9999908 magnetization augmentation part 61.3038593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 2.6460 2.1299 1.2869 1.2869 1.0358 0.8815 0.8815 0.6713 0.1932 0.2120 0.2465 0.4888 0.3413 0.4420 0.3897 free energy = -0.315819722653E+04 energy without entropy= -0.315807583730E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 17) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.2881349E-04 (-0.7792277E-06) number of electron 1495.9999908 magnetization augmentation part 61.3038963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 2.6717 2.4947 1.4989 1.4989 1.1055 1.1055 0.8236 0.8236 0.6131 0.4931 0.1932 0.2120 0.2465 0.4137 0.3420 0.3708 free energy = -0.315819725535E+04 energy without entropy= -0.315807588890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 18) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.3095125E-04 (-0.6084165E-06) number of electron 1495.9999908 magnetization augmentation part 61.3038271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 3.2442 2.5480 1.6131 1.6131 1.1204 1.1204 0.9100 0.7879 0.7879 0.5850 0.1932 0.2120 0.2465 0.4867 0.4130 0.3419 0.3677 free energy = -0.315819728630E+04 energy without entropy= -0.315807608115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 19) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1316522E-04 (-0.4215283E-06) number of electron 1495.9999908 magnetization augmentation part 61.3038144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0016 3.6550 2.5225 1.7011 1.7011 1.0545 1.0545 1.0184 1.0184 0.7387 0.7387 0.5646 0.1932 0.2120 0.2465 0.4890 0.4118 0.3418 0.3677 free energy = -0.315819729946E+04 energy without entropy= -0.315807614385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 20) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.3787733E-05 (-0.1557873E-06) number of electron 1495.9999908 magnetization augmentation part 61.3038144 magnetization free energy = -0.315819730325E+04 energy without entropy= -0.315807620671E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.5064 2 -54.3757 3 -54.3714 4 -54.0286 5 -53.8486 6 -54.3017 7 -56.7530 8 -56.9625 9 -55.9837 10 -53.8765 11 -54.4156 12 -53.8731 13 -53.7793 14 -53.6931 15 -54.1976 16 -55.0191 17 -54.9756 18 -55.5466 19 -54.6679 20 -54.3940 21 -54.4654 22 -54.0570 23 -55.7436 24 -55.4359 25 -53.8464 26 -53.7325 27 -54.0211 28 -54.0071 29 -54.3257 30 -54.2218 31 -54.5756 32 -54.0438 33 -54.6809 34 -54.4257 35 -55.7443 36 -55.1862 37 -53.9717 38 -53.7178 39 -53.7374 40 -53.5048 41 -53.7403 42 -53.0645 43 -53.5743 44 -54.7539 45 -54.8043 46 -54.6953 47 -54.5619 48 -54.5692 49 -54.9357 50 -56.9985 51 -56.6770 52 -57.8444 53 -54.3719 54 -54.1133 55 -54.2944 56 -53.8979 57 -53.6916 58 -54.0963 59 -54.8331 60 -54.6612 61 -55.4261 62 -54.3164 63 -54.2445 64 -54.4157 65 -54.3411 66 -55.7316 67 -55.3418 68 -53.8803 69 -53.9418 70 -53.9163 71 -53.9506 72 -54.1133 73 -54.2331 74 -53.6588 75 -53.1094 76 -52.9917 77 -52.9018 78 -54.9048 79 -55.1354 80 -53.7501 81 -53.7948 82 -53.8693 83 -53.6561 84 -53.5514 85 -53.5211 86 -55.0358 87 -54.3183 88 -54.0649 89 -53.5360 90 -55.5763 91 -54.8001 92 -54.2570 93 -56.4985 94 -56.8680 95 -56.3327 96 -54.6694 97 -53.9037 98 -53.9107 99 -54.0196 100 -54.4372 101 -54.2290 102 -54.3924 103 -54.9922 104 -55.2942 105 -54.3031 106 -54.0883 107 -54.3630 108 -54.2938 109 -55.7422 110 -55.9042 111 -55.1902 112 -55.5429 113 -54.5928 114 -54.1680 115 -55.7765 116 -54.9372 117 -54.4642 118 -54.7498 119 -53.7383 120 -54.3591 121 -54.8481 122 -54.6379 123 -53.3067 124 -53.5205 125 -53.2506 126 -53.5807 127 -53.2602 128 -53.4357 129 -54.9993 130 -54.3304 131 -54.2325 132 -54.1785 133 -54.2429 134 -54.0904 135 -54.4318 136 -56.2763 137 -56.8006 138 -55.7124 139 -54.5807 140 -53.8316 141 -54.1088 142 -54.9879 143 -54.2731 144 -54.3063 145 -54.6151 146 -54.5709 147 -55.3935 148 -53.9388 149 -54.2686 150 -54.0807 151 -54.0369 152 -54.7758 153 -55.5068 154 -54.1513 155 -53.9250 156 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-0.100940 0.004744 0.86627 16.05705 12.38526 -0.312044 0.829039 -0.245821 0.25229 14.55632 11.78076 0.381779 -0.647725 -0.295171 16.64264 15.19677 13.02091 0.029665 0.459374 -0.030033 8.33201 15.15825 11.87678 -0.178870 -0.366836 -0.059945 3.91099 14.43864 10.03334 0.145372 1.135721 -0.250944 4.77007 12.94917 10.97051 -0.084542 -0.582454 -0.285717 6.47466 10.67047 15.36571 -0.071502 -0.117049 -0.629790 6.14799 14.58313 13.64407 -0.335335 -0.702303 0.904423 7.59202 15.49906 15.85228 -0.310191 0.140058 0.260666 7.14399 10.92674 1.18651 -0.055598 0.010599 -0.063381 8.73312 14.82461 0.80489 0.340399 0.076166 -0.022531 7.99847 11.30193 5.51230 0.286906 0.087849 0.059150 7.65134 11.05280 3.09326 -0.044437 -0.086641 0.133420 9.15717 15.05642 2.56276 0.079172 0.017835 -0.174981 9.68667 15.15865 4.98584 0.270194 0.280172 -0.100024 5.29020 11.32755 7.48366 0.347978 -0.341670 0.461569 7.68698 11.17906 7.35794 0.525673 -0.190584 -0.086002 7.58879 15.37464 6.46896 0.026453 0.017746 0.165242 5.15575 15.44732 7.10569 -0.267648 0.188643 0.014429 0.54489 14.75814 6.00848 0.344396 -0.187019 -0.088554 2.56723 11.15283 6.09593 -0.326089 0.607491 0.402710 0.75947 10.23997 4.87735 0.037325 0.213207 0.341654 0.80996 9.43706 1.62827 0.113260 -0.417760 -0.244671 16.74681 10.45868 3.43237 -0.137757 -0.197033 -0.161118 0.54723 14.37339 1.98545 -0.212621 -0.299439 -0.139150 1.71529 13.35992 0.04740 -0.267231 -0.107334 -0.138591 2.75508 0.14989 7.39957 -0.420598 0.419552 0.019721 3.44192 16.50279 6.05288 0.136150 -0.573740 -0.312733 3.97364 16.33179 7.81139 -0.263398 0.084485 -0.827981 2.31437 12.21155 9.27471 0.263380 -0.418088 0.672048 1.30825 13.32297 9.81496 -0.040075 -0.155726 -0.105645 2.81735 13.45776 10.49895 0.518237 -0.368699 0.290831 6.03237 3.92192 9.10621 -0.089387 0.224487 -0.226773 5.63100 2.04557 10.39075 -0.044600 0.546904 0.155996 0.06501 4.14751 17.09770 0.419797 -0.517279 -0.585607 16.22549 7.72593 2.92203 -0.651994 -1.081610 -0.688936 0.15960 12.02407 13.96699 -0.040979 -0.111155 0.124732 8.74246 16.65833 9.61777 0.346184 -0.029504 -0.245549 14.41985 11.37854 12.20438 0.195354 -0.348562 -0.325191 15.62873 6.93006 11.30298 -0.525147 3.761302 -0.657687 13.56535 5.49973 5.74094 0.030434 0.105572 0.239773 4.53690 5.00393 4.48417 -0.016256 0.301917 -0.445733 8.46504 2.87103 15.66668 0.707802 -0.218467 0.395121 11.02758 0.85102 1.85643 -0.364145 -0.060641 -0.020473 14.62877 15.36899 2.54267 0.108064 0.357718 -0.034438 16.01030 8.62103 0.43223 0.190175 0.100047 -0.377227 6.54231 15.03941 1.33472 -2.687062 0.347394 -1.359181 2.00714 15.55842 1.24507 1.900202 -0.820904 -1.009790 1.15948 16.55503 10.19903 0.230272 -0.067822 0.549392 4.90692 17.11239 2.61344 0.358730 -0.168843 -0.398049 3.67981 12.36368 16.20425 -0.365975 -0.624807 -0.113923 1.46053 8.43834 0.06603 0.951495 0.947414 -0.581868 14.43695 3.01430 8.35437 -0.246812 0.109562 -0.022097 4.18810 12.98280 6.13980 -1.502886 -0.908637 -0.306350 7.45496 1.29718 12.02126 -1.486522 -1.397758 -1.453601 4.04634 0.67435 9.18335 -0.063537 -0.455638 0.941087 9.19806 13.34982 6.70386 -0.670293 -0.010260 0.187373 16.82839 12.99004 4.06183 -0.036893 -0.102965 0.161841 10.49845 6.22991 14.39038 -0.220207 -0.040528 0.075747 12.38851 5.71906 12.42282 -0.711273 -0.320541 0.100054 12.81777 10.37603 5.78370 -0.059647 -0.246923 -0.234406 11.28911 11.04572 7.23758 -0.253639 0.112104 0.066160 15.39899 5.48113 12.94094 -0.063970 -0.124845 0.132739 14.32102 3.10723 11.67507 0.520293 -0.865973 -0.096568 4.68793 14.33803 12.34562 -0.071423 0.489378 0.801293 5.71373 0.30410 13.09737 0.364985 0.824719 -0.413091 4.54225 8.45697 11.16374 -0.165743 -0.257575 0.146599 6.30012 9.70665 11.99226 -0.157104 -0.405670 0.126461 5.81152 11.69107 12.27854 -0.422505 0.230820 0.028267 8.03886 11.50349 12.21244 -0.574991 0.765307 -0.120377 14.54664 16.75792 14.70899 -0.335740 0.207327 -0.077400 16.90311 5.79635 1.54123 0.217326 0.200506 0.063515 13.60491 17.03852 6.22859 -0.295913 -0.082009 0.019470 15.32636 9.16265 12.18769 -0.115199 -0.122889 0.104609 13.22604 11.17985 16.27244 -0.322185 0.152937 0.177098 9.46124 1.51308 0.22372 0.267322 0.040639 -0.111134 12.01380 15.59143 12.11647 -1.095510 -0.340667 0.121500 4.25149 14.56818 1.35937 -1.026834 0.010814 -0.013744 10.08855 5.31131 10.55650 -0.270605 0.064775 0.242310 2.13066 10.70068 16.85930 0.411033 -0.060944 -0.304802 8.08515 12.85724 1.33339 0.452779 -0.043568 -0.210476 5.49258 1.15350 10.85665 1.012457 -0.093917 -0.076646 ----------------------------------------------------------------------------------- total drift: 0.062839 -0.026315 -0.045931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3158.1973032519 eV energy without entropy= -3158.0762067098 energy(sigma->0) = -3158.15693774 d Force = 0.4021324E+01[ 0.147E+01, 0.658E+01] d Energy = 0.3872497E+01 0.149E+00 d Force = 0.5309037E+03[ 0.522E+03, 0.540E+03] d Ewald = 0.5306497E+03 0.254E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.872497 1 .order -4.021324 -6.576376 -1.466272 (g-gl).g = 0.263E+02 g.g = 0.268E+02 gl.gl = 0.276E+02 g(Force) = 0.268E+02 g(Stress)= 0.000E+00 ortho =-0.808E-01 gamma = 0.95241 trial = 0.24625 opt step = 0.33931 (harmonic = 0.31690) maximal distance =0.11794243 next E = -3158.466350 (d E = -4.14154) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1146151E+00 (-0.8466142E+01) number of electron 1495.9999913 magnetization augmentation part 61.2826573 magnetization free energy = -0.315831191456E+04 energy without entropy= -0.315816844920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2642706E+00 (-0.2973276E+00) number of electron 1495.9999911 magnetization augmentation part 61.2511442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3010 0.3010 free energy = -0.315857618512E+04 energy without entropy= -0.315854723003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7620622E-01 (-0.1147012E+00) number of electron 1495.9999915 magnetization augmentation part 61.2764387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4601 0.7688 0.1514 free energy = -0.315849997890E+04 energy without entropy= -0.315843141802E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3808235E-01 (-0.9998800E-02) number of electron 1495.9999913 magnetization augmentation part 61.2713877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5695 1.0395 0.5237 0.1453 free energy = -0.315846189655E+04 energy without entropy= -0.315831028649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 5) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1888713E-02 (-0.5249244E-02) number of electron 1495.9999913 magnetization augmentation part 61.2590891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 1.4516 0.8933 0.1446 0.2734 free energy = -0.315846000784E+04 energy without entropy= -0.315837894508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.5359717E-02 (-0.4566430E-02) number of electron 1495.9999913 magnetization augmentation part 61.2725412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 2.0214 0.9740 0.3542 0.1442 0.1835 free energy = -0.315846536755E+04 energy without entropy= -0.315835227703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.1298398E-01 (-0.2909524E-02) number of electron 1495.9999913 magnetization augmentation part 61.2639749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 2.1883 0.9830 0.4597 0.2997 0.1441 0.1749 free energy = -0.315845238357E+04 energy without entropy= -0.315832566862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1501406E-02 (-0.1227015E-02) number of electron 1495.9999913 magnetization augmentation part 61.2655884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 2.2501 0.9143 0.7073 0.3563 0.2599 0.1441 0.1738 free energy = -0.315845088217E+04 energy without entropy= -0.315833378863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 9) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2454962E-03 (-0.4812397E-03) number of electron 1495.9999913 magnetization augmentation part 61.2667802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.2748 1.0716 1.0716 0.4401 0.3089 0.1441 0.2348 0.1734 free energy = -0.315845063667E+04 energy without entropy= -0.315833367091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 10) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2175739E-03 (-0.1360593E-03) number of electron 1495.9999913 magnetization augmentation part 61.2658644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7535 2.2723 1.2673 1.2673 0.6974 0.4203 0.3073 0.1441 0.2319 0.1736 free energy = -0.315845041910E+04 energy without entropy= -0.315833242613E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1766316E-04 (-0.4258184E-04) number of electron 1495.9999913 magnetization augmentation part 61.2663247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 2.3271 1.5332 1.1765 0.8091 0.5371 0.4112 0.3064 0.1441 0.2312 0.1735 free energy = -0.315845043676E+04 energy without entropy= -0.315833311944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.7943643E-05 (-0.1574807E-04) number of electron 1495.9999913 magnetization augmentation part 61.2661001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7904 2.4492 1.3710 1.3710 0.9844 0.8446 0.4398 0.3798 0.3062 0.1441 0.1736 0.2311 free energy = -0.315845044470E+04 energy without entropy= -0.315833270790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 13) --------------------------------------- eigenvalue-minimisations : 1701 total energy-change (2. order) :-0.1249096E-04 (-0.3231796E-05) number of electron 1495.9999913 magnetization augmentation part 61.2661077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8171 2.5197 1.5117 1.3927 1.1328 0.8638 0.7231 0.4274 0.3790 0.3059 0.1441 0.1736 0.2311 free energy = -0.315845045719E+04 energy without entropy= -0.315833308254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 14) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.1124936E-04 (-0.1023962E-05) number of electron 1495.9999913 magnetization augmentation part 61.2661228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8325 2.5746 1.8614 1.1393 1.1393 0.9084 0.9084 0.6323 0.1441 0.1736 0.2311 0.3060 0.4277 0.3765 free energy = -0.315845046844E+04 energy without entropy= -0.315833334536E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 15) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.6480899E-05 (-0.5292974E-06) number of electron 1495.9999913 magnetization augmentation part 61.2661228 magnetization free energy = -0.315845047492E+04 energy without entropy= -0.315833358270E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4891 2 -54.3687 3 -54.3796 4 -54.0079 5 -53.8453 6 -54.3089 7 -56.7879 8 -56.9932 9 -55.9778 10 -53.8741 11 -54.4254 12 -53.8719 13 -53.7788 14 -53.7026 15 -54.1984 16 -55.0336 17 -54.9814 18 -55.5505 19 -54.6730 20 -54.4012 21 -54.4681 22 -54.0604 23 -55.7460 24 -55.4356 25 -53.8424 26 -53.7361 27 -54.0187 28 -54.0110 29 -54.3322 30 -54.2456 31 -54.5812 32 -54.0652 33 -54.6748 34 -54.4407 35 -55.7407 36 -55.1736 37 -53.9694 38 -53.7116 39 -53.7290 40 -53.4923 41 -53.7641 42 -53.0725 43 -53.5713 44 -54.7187 45 -54.7663 46 -54.6612 47 -54.5201 48 -54.5273 49 -54.8943 50 -56.9432 51 -56.5367 52 -57.8245 53 -54.3682 54 -54.1080 55 -54.2921 56 -53.9007 57 -53.6990 58 -54.0957 59 -54.8315 60 -54.6637 61 -55.4241 62 -54.3185 63 -54.2436 64 -54.4135 65 -54.3381 66 -55.7301 67 -55.3359 68 -53.8766 69 -53.9344 70 -53.9062 71 -53.9409 72 -54.1056 73 -54.2344 74 -53.6512 75 -53.1019 76 -52.9868 77 -52.8975 78 -54.8972 79 -55.1400 80 -53.7439 81 -53.7966 82 -53.8687 83 -53.6739 84 -53.5463 85 -53.5223 86 -55.0359 87 -54.3464 88 -54.0903 89 -53.5546 90 -55.5693 91 -54.8137 92 -54.2645 93 -56.4813 94 -56.8937 95 -56.3247 96 -54.6690 97 -53.9040 98 -53.9095 99 -54.0057 100 -54.4269 101 -54.2162 102 -54.3820 103 -54.9785 104 -55.2930 105 -54.3067 106 -54.0978 107 -54.3669 108 -54.2987 109 -55.7512 110 -55.9294 111 -55.2305 112 -55.5740 113 -54.6197 114 -54.1863 115 -55.7909 116 -54.9537 117 -54.4828 118 -54.7717 119 -53.7259 120 -54.3370 121 -54.8508 122 -54.6309 123 -53.3018 124 -53.5174 125 -53.2456 126 -53.5743 127 -53.2696 128 -53.4402 129 -55.0002 130 -54.3616 131 -54.2588 132 -54.1966 133 -54.2664 134 -54.1107 135 -54.4506 136 -56.2796 137 -56.8189 138 -55.7442 139 -54.5850 140 -53.8462 141 -54.1185 142 -54.9921 143 -54.2609 144 -54.3114 145 -54.6269 146 -54.5745 147 -55.4054 148 -53.9432 149 -54.2690 150 -54.0703 151 -54.0324 152 -54.7646 153 -55.5082 154 -54.1488 155 -53.9402 156 -54.0186 157 -53.7388 158 -54.2174 159 -53.9257 160 -53.7780 161 -53.1769 162 -52.9447 163 -52.8059 164 -55.0819 165 -55.4322 166 -54.0035 167 -53.8423 168 -54.2116 169 -53.9925 170 -52.8549 171 -53.1205 172 -55.1422 173 -54.5426 174 -54.6839 175 -54.4414 176 -54.2918 177 -54.3140 178 -54.6610 179 -56.9527 180 -56.6848 181 -57.3417 182 -53.5779 183 -53.4206 184 -53.3177 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10.96635 0.069739 -0.378288 -0.154028 6.47470 10.67369 15.36129 -0.069830 -0.128034 -0.656686 6.13466 14.58821 13.66361 -0.333420 -0.830133 0.857664 7.58454 15.49570 15.86447 -0.324113 0.089430 0.239957 7.14386 10.92670 1.19032 -0.048312 0.027276 -0.079244 8.74011 14.81927 0.80550 0.362565 0.185334 0.004884 8.00067 11.30512 5.51211 0.290498 0.087619 0.055771 7.64902 11.05527 3.09667 -0.042601 -0.096139 0.125219 9.15648 15.05364 2.56005 0.097194 0.099205 -0.234524 9.69023 15.16133 4.97967 0.277194 0.308863 -0.093100 5.30112 11.32924 7.49053 0.277779 -0.501119 0.455440 7.70370 11.17817 7.34924 0.508874 -0.173480 -0.072792 7.59137 15.37605 6.47216 0.077943 0.081673 0.036723 5.15586 15.44382 7.10933 -0.163256 0.016038 0.031194 0.53395 14.75736 5.99886 0.431333 -0.210042 -0.017797 2.56844 11.15489 6.10198 -0.433974 0.678569 0.389466 0.75710 10.24245 4.88020 0.034608 0.208802 0.348253 0.81519 9.43523 1.62586 0.102664 -0.498785 -0.251704 16.74342 10.45317 3.42613 -0.131673 -0.205980 -0.142957 0.54066 14.36793 1.97997 -0.205986 -0.294402 -0.137660 1.70724 13.35625 0.04092 -0.225388 -0.060259 -0.173522 2.75471 0.13839 7.38772 -0.592444 0.895511 0.156293 3.44029 16.49415 6.03645 0.058388 -0.560801 0.015880 3.98389 16.33718 7.80252 -0.412494 0.071376 -0.893286 2.31928 12.19994 9.28108 0.251472 -0.322659 0.688473 1.31044 13.32860 9.81392 0.171797 -0.249987 -0.134646 2.82661 13.45501 10.49721 0.523730 -0.383569 0.441792 6.03412 3.92123 9.10141 -0.092526 0.234316 -0.225380 5.63313 2.05242 10.40331 -0.051639 0.627078 0.114102 0.06840 4.14834 17.09469 0.639097 -0.807216 -0.628665 16.21294 7.71689 2.91891 -0.557310 -0.748476 -0.412739 0.15597 12.02480 13.97038 -0.025931 -0.074710 0.120739 8.75283 16.65942 9.61426 0.190937 -0.020884 -0.258190 14.42170 11.38842 12.20582 0.312250 -1.015166 -0.650643 15.65604 6.91460 11.29512 -1.303897 5.577138 -0.882775 13.56301 5.49801 5.74784 0.046845 0.112561 0.230771 4.53687 5.00171 4.47462 0.140546 0.287189 -0.308449 8.45519 2.86833 15.66132 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-0.250934 11.28745 11.04472 7.23875 -0.251902 0.121076 0.053401 15.39974 5.48502 12.93552 -0.189090 -0.160600 0.223828 14.32849 3.08369 11.67640 0.509240 -0.854621 -0.087381 4.69274 14.35644 12.35279 0.119429 0.184949 0.386189 5.72216 0.31410 13.10151 0.292939 0.924567 -0.463344 4.54113 8.45048 11.16754 -0.196842 -0.252858 0.136549 6.29603 9.70340 11.99655 -0.190555 -0.421651 0.134341 5.81334 11.69089 12.28235 -0.359178 0.347028 0.061604 8.03342 11.50465 12.20119 -0.461771 0.718373 -0.079925 14.54864 16.75982 14.71432 -0.314037 0.084027 -0.048017 16.90540 5.80427 1.53634 0.362165 -0.017368 0.087512 13.60251 17.03795 6.23164 -0.313556 -0.000026 -0.014984 15.32292 9.16198 12.19062 -0.219786 -0.045478 -0.197142 13.21705 11.17906 16.27488 -0.298685 0.276978 0.114524 9.45380 1.50578 0.22282 0.636150 0.170907 -0.160325 12.01412 15.59136 12.11279 -1.352860 -0.362850 0.167219 4.25880 14.56158 1.36583 -1.212942 0.284903 -0.621065 10.08856 5.31222 10.55882 -0.290137 0.059178 0.250410 2.12904 10.69852 16.86191 0.622521 -0.238269 -0.587003 8.08837 12.85249 1.33321 0.549577 0.180051 -0.273878 5.50122 1.15411 10.85379 0.991399 -0.053057 -0.055470 ----------------------------------------------------------------------------------- total drift: 0.069088 -0.051171 -0.051347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3158.4504749230 eV energy without entropy= -3158.3335827019 energy(sigma->0) = -3158.41151085 d Force = 0.2573292E+00[-0.395E-01, 0.554E+00] d Energy = 0.2531717E+00 0.416E-02 d Force = 0.1962391E+03[ 0.195E+03, 0.197E+03] d Ewald = 0.1962288E+03 0.103E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2996891E+01 (-0.5162820E+02) number of electron 1495.9999918 magnetization augmentation part 61.3236507 magnetization free energy = -0.316144735987E+04 energy without entropy= -0.316130750833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1503265E+01 (-0.1373130E+01) number of electron 1495.9999917 magnetization augmentation part 61.3827381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4628 0.4628 free energy = -0.316295062457E+04 energy without entropy= -0.316296287628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3977865E+00 (-0.3688521E+00) number of electron 1495.9999920 magnetization augmentation part 61.4052118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5070 0.7934 0.2206 free energy = -0.316255283805E+04 energy without entropy= -0.316258115697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1540779E+00 (-0.1810560E+00) number of electron 1495.9999918 magnetization augmentation part 61.3235993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5648 1.0705 0.4383 0.1855 free energy = -0.316239876015E+04 energy without entropy= -0.316227769564E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 5) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.4687648E-01 (-0.1543647E+00) number of electron 1495.9999920 magnetization augmentation part 61.3539916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 1.6039 0.8966 0.2567 0.1780 free energy = -0.316235188368E+04 energy without entropy= -0.316221295283E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.2452401E-01 (-0.9274228E-01) number of electron 1495.9999919 magnetization augmentation part 61.3351395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.9869 0.9635 0.3276 0.2044 0.1782 free energy = -0.316237640768E+04 energy without entropy= -0.316237994262E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.6407869E-01 (-0.5608200E-01) number of electron 1495.9999918 magnetization augmentation part 61.3408098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6875 2.1245 0.9749 0.4140 0.1745 0.2186 0.2186 free energy = -0.316231232900E+04 energy without entropy= -0.316220281898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 8) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1936160E-01 (-0.9701093E-02) number of electron 1495.9999919 magnetization augmentation part 61.3414893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6845 2.2078 0.8423 0.8423 0.3144 0.2417 0.1714 0.1714 free energy = -0.316229296739E+04 energy without entropy= -0.316215190561E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 9) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.4581832E-02 (-0.2369221E-02) number of electron 1495.9999919 magnetization augmentation part 61.3368473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 2.2612 0.9765 0.9765 0.4331 0.2588 0.2588 0.1699 0.1699 free energy = -0.316228838556E+04 energy without entropy= -0.316215861670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 10) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1557583E-02 (-0.9317442E-03) number of electron 1495.9999919 magnetization augmentation part 61.3378069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 2.2881 1.1583 1.1583 0.6793 0.4035 0.2533 0.2533 0.1698 0.1698 free energy = -0.316228682798E+04 energy without entropy= -0.316213950815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.2357949E-03 (-0.2087813E-03) number of electron 1495.9999919 magnetization augmentation part 61.3388095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.3291 1.4703 1.0564 0.7255 0.7255 0.3894 0.2543 0.2543 0.1698 0.1698 free energy = -0.316228659218E+04 energy without entropy= -0.316214205482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.4261325E-04 (-0.6640576E-04) number of electron 1495.9999919 magnetization augmentation part 61.3396056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 2.4359 1.6478 1.0348 1.0348 0.7877 0.5259 0.3860 0.2540 0.2540 0.1698 0.1698 free energy = -0.316228654957E+04 energy without entropy= -0.316214112774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 13) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.1065043E-04 (-0.2157029E-04) number of electron 1495.9999919 magnetization augmentation part 61.3394822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 2.5397 1.7489 1.1187 1.1187 0.7378 0.7378 0.4736 0.3860 0.2540 0.2540 0.1698 0.1698 free energy = -0.316228653892E+04 energy without entropy= -0.316214173758E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 14) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.5491165E-05 (-0.6921976E-05) number of electron 1495.9999919 magnetization augmentation part 61.3394822 magnetization free energy = -0.316228653343E+04 energy without entropy= -0.316214154007E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4452 2 -54.3544 3 -54.4214 4 -53.9370 5 -53.8278 6 -54.2937 7 -56.7764 8 -56.9852 9 -55.9936 10 -53.8447 11 -54.4651 12 -53.8478 13 -53.7756 14 -53.6988 15 -54.1656 16 -55.0312 17 -54.9753 18 -55.5464 19 -54.6738 20 -54.4063 21 -54.4589 22 -54.0712 23 -55.7266 24 -55.3933 25 -53.8093 26 -53.7160 27 -53.9994 28 -53.9929 29 -54.3059 30 -54.2286 31 -54.5444 32 -54.0667 33 -54.6461 34 -54.4411 35 -55.6766 36 -55.1973 37 -54.0054 38 -53.7570 39 -53.7759 40 -53.5316 41 -53.7706 42 -53.0651 43 -53.6177 44 -54.7283 45 -54.7880 46 -54.6770 47 -54.5254 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8.00907 11.31299 5.51240 0.286232 0.089142 0.025979 7.64355 11.05929 3.10550 -0.003296 -0.038184 0.139786 9.15625 15.04902 2.55133 0.128251 0.230275 -0.324668 9.70133 15.17095 4.96539 0.242295 0.266982 -0.119513 5.32781 11.32643 7.51090 0.175355 -0.662509 0.407637 7.74567 11.17406 7.32986 0.349165 0.153381 -0.065629 7.59784 15.38010 6.47942 0.054284 -0.079263 0.116518 5.15401 15.43661 7.11744 0.059920 -0.270900 -0.022736 0.51628 14.75300 5.97825 0.405603 -0.119873 -0.190337 2.56545 11.16793 6.11978 -0.359242 0.694629 0.336255 0.75253 10.25039 4.89068 0.069865 0.045336 0.278136 0.82759 9.42497 1.61755 0.047750 -0.242481 -0.199542 16.73454 10.43886 3.41106 -0.101510 -0.201477 -0.103308 0.52410 14.35261 1.96659 -0.212576 -0.111241 -0.084337 1.68728 13.34772 0.02497 -0.126004 0.020152 -0.285454 2.74635 0.12546 7.36460 -0.364540 0.683534 -0.031169 3.43758 16.46866 6.00181 0.014422 -0.518607 0.370990 4.00035 16.34951 7.77229 -0.370066 -0.048464 -0.743160 2.33289 12.17119 9.30338 0.228982 -0.052685 0.684806 1.31727 13.33733 9.80999 0.431226 -0.504054 -0.007608 2.85294 13.44427 10.49918 0.429746 -0.376740 0.552222 6.03666 3.92278 9.08835 0.060149 0.077903 -0.234027 5.63697 2.07495 10.43139 -0.103846 0.466194 0.184849 0.08374 4.13981 17.08028 -0.194921 0.498805 -0.138999 16.17921 7.68815 2.90704 -0.308440 -0.172252 0.105380 0.14793 12.02541 13.97911 0.053883 0.065570 0.015741 8.77724 16.66145 9.60353 -0.073090 -0.028194 -0.359101 14.42962 11.39638 12.20058 0.209549 -0.707346 -0.482919 15.69728 6.95310 11.26716 -0.781883 3.848666 -0.511231 13.55865 5.49580 5.76544 0.074761 0.011646 0.241939 4.53859 5.00067 4.45042 0.002145 -0.079752 -0.035220 8.45276 2.85694 15.66125 0.677358 -0.220282 0.408346 11.02342 0.84176 1.84760 -0.542565 -0.173824 -0.442435 14.61993 15.38555 2.52253 0.196385 0.207245 0.020014 16.00669 8.63398 0.40814 0.273926 0.036759 -0.131674 6.51472 15.05653 1.29517 2.272427 -0.031921 0.665105 2.03224 15.53327 1.24271 -0.827541 -0.118113 0.200030 1.16522 16.56534 10.20208 0.240566 -0.567061 0.153503 4.88933 17.12775 2.60085 0.291253 -0.057379 -0.106621 3.67998 12.37087 16.20307 -1.025429 -2.301183 -0.402238 1.51528 8.41753 0.07611 -0.118422 -0.566957 0.798991 14.42912 3.02014 8.35872 -0.198223 -0.167559 0.144758 4.16629 12.97405 6.15309 0.227283 -0.675742 1.239698 7.45566 1.30038 12.01462 0.671769 0.380760 -0.091606 4.01322 0.67489 9.23104 -1.364412 0.268504 -0.640417 9.21281 13.36550 6.69916 -0.282466 0.082524 -0.096139 16.82497 12.98150 4.06234 -0.083831 0.048407 -0.361741 10.46843 6.23452 14.40256 -0.124897 -0.084062 0.098733 12.38074 5.72425 12.42907 -0.799219 -0.277235 0.157399 12.81152 10.36728 5.78229 -0.110917 -0.191590 -0.177116 11.28073 11.04415 7.24191 -0.141215 0.106851 0.018442 15.39892 5.49122 12.92689 -0.328912 -0.005661 0.162141 14.35084 3.02286 11.67810 0.447830 -0.808505 0.005882 4.70447 14.39784 12.37292 0.383062 -0.357364 -0.311758 5.74376 0.34710 13.10436 0.045534 1.068950 -0.323651 4.53625 8.43349 11.17733 -0.199850 -0.241326 0.054997 6.28491 9.69110 12.00736 -0.085575 -0.077328 0.085919 5.81260 11.69494 12.29121 -0.179788 0.492875 0.147648 8.01598 11.51629 12.17633 0.003080 0.294655 -0.137584 14.54885 16.76494 14.72501 0.095810 -0.079573 0.046466 16.91488 5.82084 1.52709 0.273422 -0.421068 -0.062400 13.59343 17.03672 6.23792 -0.071304 0.145038 -0.114938 15.31283 9.15997 12.19431 -0.110212 -0.042457 -0.422310 13.19418 11.18090 16.28153 -0.252456 0.361890 -0.142374 9.44615 1.49248 0.21888 0.276944 0.172386 -0.074667 11.99751 15.58656 12.10713 -0.489543 -0.222404 -0.096538 4.25879 14.55123 1.37159 -0.340425 0.821985 -1.909341 10.08488 5.31493 10.56694 -0.181193 -0.071310 0.222933 2.13357 10.69091 16.85995 0.325977 -0.333148 -0.217257 8.10224 12.84474 1.32933 0.474925 0.155942 -0.269830 5.53220 1.15471 10.84702 0.441450 0.213741 -0.481815 ----------------------------------------------------------------------------------- total drift: 0.020777 -0.067261 -0.091149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3162.2865334282 eV energy without entropy= -3162.1415400709 energy(sigma->0) = -3162.23820231 d Force = 0.3790320E+01[ 0.196E+01, 0.562E+01] d Energy = 0.3836059E+01-0.457E-01 d Force = 0.3915221E+03[ 0.385E+03, 0.398E+03] d Ewald = 0.3916004E+03-0.783E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.836059 1 .order -3.790320 -5.622726 -1.957913 (g-gl).g = 0.200E+02 g.g = 0.215E+02 gl.gl = 0.268E+02 g(Force) = 0.215E+02 g(Stress)= 0.000E+00 ortho =-0.424E+00 gamma = 0.74489 trial = 0.26486 opt step = 0.39223 (harmonic = 0.40636) maximal distance =0.12974406 next E = -3162.762416 (d E = -4.31194) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2857165E+00 (-0.1198969E+02) number of electron 1495.9999936 magnetization augmentation part 61.3688477 magnetization free energy = -0.316257225544E+04 energy without entropy= -0.316239982187E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.4012102E+00 (-0.3229015E+00) number of electron 1495.9999940 magnetization augmentation part 61.3876996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3068 0.3068 free energy = -0.316297346564E+04 energy without entropy= -0.316293075115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1383940E+00 (-0.1504152E+00) number of electron 1495.9999936 magnetization augmentation part 61.4114433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4060 0.6584 0.1535 free energy = -0.316283507160E+04 energy without entropy= -0.316276989869E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.4193197E-01 (-0.3448398E-01) number of electron 1495.9999936 magnetization augmentation part 61.3725297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4883 1.0429 0.2784 0.1436 free energy = -0.316279313963E+04 energy without entropy= -0.316263319053E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 5) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2024805E-01 (-0.5183217E-01) number of electron 1495.9999937 magnetization augmentation part 61.3865170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6196 1.4224 0.7082 0.2047 0.1430 free energy = -0.316277289158E+04 energy without entropy= -0.316260796598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1103088E-01 (-0.1583063E-01) number of electron 1495.9999938 magnetization augmentation part 61.3737696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 1.9558 0.9151 0.2440 0.1427 0.1749 free energy = -0.316278392245E+04 energy without entropy= -0.316269808014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1758811E-01 (-0.9592096E-02) number of electron 1495.9999937 magnetization augmentation part 61.3808410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 2.1306 0.9599 0.3505 0.2074 0.1434 0.1643 free energy = -0.316276633434E+04 energy without entropy= -0.316263162606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 8) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.7790223E-02 (-0.2878054E-02) number of electron 1495.9999937 magnetization augmentation part 61.3794973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6475 2.2078 0.9059 0.6574 0.2530 0.2098 0.1446 0.1544 free energy = -0.316275854412E+04 energy without entropy= -0.316259120848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 9) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1460823E-02 (-0.1048926E-02) number of electron 1495.9999937 magnetization augmentation part 61.3785977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 2.2727 0.9671 0.9671 0.4154 0.2440 0.2099 0.1447 0.1543 free energy = -0.316275708329E+04 energy without entropy= -0.316260420407E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1737155E-03 (-0.2610164E-03) number of electron 1495.9999937 magnetization augmentation part 61.3786900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 2.3033 1.1154 1.1154 0.5800 0.3840 0.2423 0.2078 0.1448 0.1542 free energy = -0.316275690958E+04 energy without entropy= -0.316259973888E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8343649E-04 (-0.8116390E-04) number of electron 1495.9999937 magnetization augmentation part 61.3788211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 2.3322 1.3156 1.2181 0.8072 0.5195 0.3631 0.2409 0.2084 0.1448 0.1542 free energy = -0.316275682614E+04 energy without entropy= -0.316260229040E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 12) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1916013E-04 (-0.2158793E-04) number of electron 1495.9999937 magnetization augmentation part 61.3792727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7841 2.4409 1.4904 1.2111 0.9398 0.9398 0.4953 0.3602 0.2407 0.2083 0.1448 0.1542 free energy = -0.316275680698E+04 energy without entropy= -0.316260102948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 13) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.6025715E-05 (-0.4811761E-05) number of electron 1495.9999937 magnetization augmentation part 61.3792727 magnetization free energy = -0.316275681301E+04 energy without entropy= -0.316260086816E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4308 2 -54.3569 3 -54.4434 4 -53.9085 5 -53.8219 6 -54.2855 7 -56.7736 8 -56.9777 9 -55.9995 10 -53.8347 11 -54.4870 12 -53.8391 13 -53.7757 14 -53.7003 15 -54.1520 16 -55.0306 17 -54.9741 18 -55.5455 19 -54.6757 20 -54.4104 21 -54.4557 22 -54.0777 23 -55.7192 24 -55.3772 25 -53.7975 26 -53.7095 27 -53.9929 28 -53.9870 29 -54.2962 30 -54.2246 31 -54.5298 32 -54.0685 33 -54.6364 34 -54.4485 35 -55.6523 36 -55.2124 37 -54.0254 38 -53.7823 39 -53.8004 40 -53.5529 41 -53.7727 42 -53.0643 43 -53.6424 44 -54.7267 45 -54.7939 46 -54.6813 47 -54.5243 48 -54.5325 49 -54.9131 50 -57.0039 51 -56.6991 52 -57.8280 53 -54.3622 54 -54.0910 55 -54.2670 56 -53.8871 57 -53.6865 58 -54.0758 59 -54.8349 60 -54.6544 61 -55.4199 62 -54.3236 63 -54.2375 64 -54.4021 65 -54.3236 66 -55.7126 67 -55.2806 68 -53.8281 69 -53.8668 70 -53.8596 71 -53.8854 72 -54.0390 73 -54.1710 74 -53.5220 75 -52.9644 76 -52.9484 77 -52.8189 78 -54.8445 79 -55.1698 80 -53.7191 81 -53.7818 82 -53.8585 83 -53.7050 84 -53.4831 85 -53.4757 86 -55.0408 87 -54.3066 88 -54.0896 89 -53.5179 90 -55.3716 91 -54.6791 92 -54.2528 93 -56.6176 94 -56.8773 95 -56.3628 96 -54.6194 97 -53.9002 98 -53.8744 99 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-0.081644 -0.267850 2.56402 11.17420 6.12834 -0.323226 0.699734 0.312671 0.75033 10.25421 4.89572 0.086485 -0.034504 0.243109 0.83355 9.42003 1.61355 0.018743 -0.120200 -0.172498 16.73027 10.43198 3.40382 -0.086900 -0.198723 -0.085517 0.51613 14.34524 1.96015 -0.216491 -0.020321 -0.059474 1.67768 13.34361 0.01730 -0.078629 0.060012 -0.340636 2.74233 0.11924 7.35348 -0.253787 0.597136 -0.116981 3.43628 16.45640 5.98515 -0.001867 -0.495547 0.537346 4.00826 16.35544 7.75775 -0.353018 -0.104924 -0.676406 2.33944 12.15737 9.31410 0.221981 0.078132 0.675140 1.32055 13.34153 9.80810 0.540846 -0.632923 0.069467 2.86560 13.43910 10.50013 0.384893 -0.374404 0.606458 6.03787 3.92353 9.08206 0.131805 0.005569 -0.237399 5.63881 2.08579 10.44489 -0.126332 0.364237 0.227460 0.09113 4.13571 17.07335 -0.555633 1.057547 0.078359 16.16298 7.67433 2.90134 -0.188933 0.122161 0.359884 0.14406 12.02571 13.98331 0.093519 0.132561 -0.036895 8.78898 16.66243 9.59836 -0.201700 -0.028833 -0.408862 14.43343 11.40020 12.19805 0.159046 -0.545128 -0.393880 15.71711 6.97161 11.25372 -0.402818 2.792825 -0.343354 13.55655 5.49473 5.77390 0.086221 -0.035529 0.247405 4.53941 5.00017 4.43879 -0.053318 -0.252590 0.089621 8.45159 2.85146 15.66121 0.263878 -0.098329 0.150887 11.02127 0.83865 1.84440 -0.632691 -0.242330 -0.605084 14.61734 15.39170 2.51598 0.219910 0.101116 0.014133 16.00601 8.63845 0.39926 0.280384 -0.003643 0.061671 6.50050 15.06280 1.27958 5.957016 -0.275473 2.125254 2.04474 15.52334 1.23958 -2.744551 0.345756 1.125360 1.16766 16.56808 10.20425 0.214939 -0.674820 -0.063237 4.88501 17.13235 2.59544 0.082169 0.011916 0.169835 3.67801 12.36886 16.20202 -1.028298 -2.353208 -0.437446 1.53535 8.41324 0.07781 -0.793009 -1.689941 1.752287 14.42597 3.02222 8.36021 -0.147809 -0.286287 0.197657 4.15641 12.96894 6.15722 0.882811 -0.498958 1.738080 7.45241 1.29825 12.00899 2.249809 1.718120 1.113574 4.00209 0.67429 9.24821 -2.103252 0.664774 -1.448389 9.21621 13.37059 6.69790 -0.061083 0.132090 -0.214526 16.82377 12.97858 4.06260 -0.109100 0.112723 -0.567736 10.45824 6.23592 14.40671 -0.090773 -0.094468 0.106762 12.37664 5.72539 12.43125 -0.805259 -0.275147 0.200862 12.80935 10.36393 5.78134 -0.132215 -0.165516 -0.141756 11.27750 11.04388 7.24343 -0.088994 0.099793 0.001501 15.39852 5.49420 12.92274 -0.391680 0.063563 0.138834 14.36159 2.99361 11.67891 0.412477 -0.776913 0.057978 4.71010 14.41774 12.38260 0.489172 -0.589643 -0.602101 5.75415 0.36297 13.10573 -0.072402 1.154467 -0.267002 4.53390 8.42532 11.18204 -0.202493 -0.233978 0.013811 6.27957 9.68519 12.01256 -0.033195 0.092143 0.061924 5.81225 11.69689 12.29547 -0.087186 0.561466 0.193997 8.00759 11.52189 12.16437 0.244727 0.064095 -0.169418 14.54895 16.76740 14.73015 0.293844 -0.160727 0.092400 16.91943 5.82880 1.52264 0.231711 -0.609887 -0.135718 13.58906 17.03614 6.24093 0.047174 0.214940 -0.160921 15.30797 9.15900 12.19608 -0.055037 -0.040685 -0.519373 13.18319 11.18179 16.28472 -0.235527 0.404882 -0.273314 9.44247 1.48608 0.21698 0.099815 0.173688 -0.036475 11.98952 15.58425 12.10441 -0.102480 -0.156322 -0.221119 4.25879 14.54625 1.37436 -0.030600 1.008016 -2.474365 10.08311 5.31623 10.57084 -0.133509 -0.131071 0.211828 2.13575 10.68725 16.85901 0.185351 -0.364648 -0.037014 8.10890 12.84102 1.32747 0.438834 0.138425 -0.266537 5.54710 1.15500 10.84376 0.160124 0.399472 -0.696191 ----------------------------------------------------------------------------------- total drift: -0.009962 -0.045450 -0.036784 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3162.7568130066 eV energy without entropy= -3162.6008681554 energy(sigma->0) = -3162.70483139 d Force = 0.4633083E+00[-0.150E-01, 0.942E+00] d Energy = 0.4702796E+00-0.697E-02 d Force = 0.1836376E+03[ 0.182E+03, 0.185E+03] d Ewald = 0.1836477E+03-0.101E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2424088E+01 (-0.5790974E+02) number of electron 1495.9999921 magnetization augmentation part 61.3718454 magnetization free energy = -0.316518089543E+04 energy without entropy= -0.316500975774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1615833E+01 (-0.1759874E+01) number of electron 1495.9999929 magnetization augmentation part 61.3835025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4465 0.4465 free energy = -0.316679672793E+04 energy without entropy= -0.316682625401E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1795714E+00 (-0.1723764E+00) number of electron 1495.9999924 magnetization augmentation part 61.4352277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5125 0.8196 0.2054 free energy = -0.316661715656E+04 energy without entropy= -0.316663231663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3403125E+00 (-0.1323016E+00) number of electron 1495.9999926 magnetization augmentation part 61.3721914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 0.8344 0.6703 0.1924 free energy = -0.316627684404E+04 energy without entropy= -0.316616162785E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 5) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) :-0.9564155E-01 (-0.7449467E-01) number of electron 1495.9999922 magnetization augmentation part 61.3842616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.6178 0.9124 0.2178 0.1616 free energy = -0.316637248558E+04 energy without entropy= -0.316630081647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1607659E+00 (-0.5313211E-01) number of electron 1495.9999925 magnetization augmentation part 61.3579699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 2.0001 0.9368 0.5084 0.2143 0.1593 free energy = -0.316621171964E+04 energy without entropy= -0.316605781453E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 7) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.2643204E-01 (-0.3926937E-01) number of electron 1495.9999925 magnetization augmentation part 61.3714275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 2.1541 0.8992 0.7206 0.2397 0.1586 0.1959 free energy = -0.316623815168E+04 energy without entropy= -0.316610716628E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2841691E-01 (-0.2823107E-01) number of electron 1495.9999924 magnetization augmentation part 61.3628918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.2455 0.8549 0.8549 0.4050 0.2191 0.1590 0.1685 free energy = -0.316620973477E+04 energy without entropy= -0.316607487816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7060125E-02 (-0.3612952E-02) number of electron 1495.9999924 magnetization augmentation part 61.3651596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 2.2904 1.0605 1.0605 0.5791 0.3433 0.2168 0.1586 0.1661 free energy = -0.316620267464E+04 energy without entropy= -0.316603347919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 10) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) :-0.1934782E-03 (-0.1228390E-02) number of electron 1495.9999924 magnetization augmentation part 61.3670984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 2.2817 1.1734 1.1734 0.7583 0.3942 0.2967 0.2157 0.1587 0.1651 free energy = -0.316620286812E+04 energy without entropy= -0.316606253170E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9229610E-03 (-0.4534859E-03) number of electron 1495.9999924 magnetization augmentation part 61.3662401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.2786 1.3497 0.9855 0.9855 0.5277 0.3525 0.2660 0.2157 0.1587 0.1652 free energy = -0.316620194516E+04 energy without entropy= -0.316604368610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 12) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.2061834E-03 (-0.2123626E-03) number of electron 1495.9999924 magnetization augmentation part 61.3671653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7715 2.3934 1.5842 0.9886 0.9886 0.9402 0.4465 0.3444 0.2158 0.1587 0.1652 0.2614 free energy = -0.316620173898E+04 energy without entropy= -0.316604494565E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 13) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.2013097E-04 (-0.4322140E-04) number of electron 1495.9999924 magnetization augmentation part 61.3668505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8169 2.5406 1.8029 1.0867 1.0867 0.8508 0.8508 0.4398 0.3444 0.1587 0.1652 0.2158 0.2606 free energy = -0.316620175911E+04 energy without entropy= -0.316604504771E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3377692E-04 (-0.1137068E-04) number of electron 1495.9999924 magnetization augmentation part 61.3667894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8239 2.5966 1.9025 1.0284 1.0284 0.9647 0.9647 0.6472 0.4346 0.3438 0.1587 0.1652 0.2158 0.2608 free energy = -0.316620179288E+04 energy without entropy= -0.316604481935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 15) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.1775599E-04 (-0.2755718E-05) number of electron 1495.9999924 magnetization augmentation part 61.3668010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8423 2.6377 1.9776 1.1336 1.1336 1.1342 0.9269 0.7898 0.4773 0.4365 0.3441 0.1587 0.1652 0.2158 0.2607 free energy = -0.316620181064E+04 energy without entropy= -0.316604444677E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 16) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2104309E-04 (-0.1389383E-05) number of electron 1495.9999924 magnetization augmentation part 61.3668675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 2.6997 2.0776 1.5438 1.0850 1.0850 0.8843 0.8843 0.7748 0.1587 0.1652 0.2158 0.2607 0.3441 0.4447 0.4234 free energy = -0.316620183168E+04 energy without entropy= -0.316604466740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 17) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.2091483E-04 (-0.7086400E-06) number of electron 1495.9999924 magnetization augmentation part 61.3668694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.7861 2.3207 1.6765 1.1735 1.0772 1.0772 0.8725 0.8725 0.6898 0.1587 0.1652 0.2158 0.2607 0.3441 0.4462 0.4200 free energy = -0.316620185260E+04 energy without entropy= -0.316604483366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 18) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1501711E-04 (-0.3992444E-06) number of electron 1495.9999924 magnetization augmentation part 61.3668389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 3.1057 2.5168 1.7523 1.3295 1.1492 1.1492 0.8830 0.8830 0.8162 0.6650 0.1587 0.1652 0.2158 0.2607 0.3441 0.4459 0.4184 free energy = -0.316620186762E+04 energy without entropy= -0.316604474155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 19) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.1000270E-04 (-0.2835184E-06) number of electron 1495.9999924 magnetization augmentation part 61.3668387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 3.6086 2.5428 1.8548 1.4954 1.0497 1.0497 0.9471 0.9471 0.8983 0.8983 0.6340 0.1587 0.1652 0.2158 0.2607 0.3441 0.4458 0.4188 free energy = -0.316620187762E+04 energy without entropy= -0.316604472792E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 20) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.3893161E-05 (-0.1021499E-06) number of electron 1495.9999924 magnetization augmentation part 61.3668387 magnetization free energy = -0.316620188151E+04 energy without entropy= -0.316604475247E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4403 2 -54.3535 3 -54.5008 4 -53.8925 5 -53.8351 6 -54.2809 7 -56.7546 8 -56.8637 9 -56.0268 10 -53.8460 11 -54.5601 12 -53.8348 13 -53.7907 14 -53.7219 15 -54.1500 16 -55.0383 17 -54.9908 18 -55.5474 19 -54.6756 20 -54.4228 21 -54.4574 22 -54.1035 23 -55.7133 24 -55.3793 25 -53.8159 26 -53.7268 27 -54.0004 28 -53.9980 29 -54.3044 30 -54.2554 31 -54.5241 32 -54.0730 33 -54.6368 34 -54.4543 35 -55.6627 36 -55.2009 37 -54.0047 38 -53.7688 39 -53.7852 40 -53.5340 41 -53.7867 42 -53.0889 43 -53.6346 44 -54.6700 45 -54.7749 46 -54.6826 47 -54.5138 48 -54.5167 49 -54.9065 50 -57.0137 51 -56.9715 52 -57.8190 53 -54.3446 54 -54.0710 55 -54.2481 56 -53.8621 57 -53.6647 58 -54.0559 59 -54.8159 60 -54.6473 61 -55.4063 62 -54.3170 63 -54.2267 64 -54.3893 65 -54.3087 66 -55.6962 67 -55.2492 68 -53.8025 69 -53.8343 70 -53.8348 71 -53.8589 72 -54.0123 73 -54.1603 74 -53.4988 75 -52.9475 76 -52.9614 77 -52.8062 78 -54.8735 79 -55.1745 80 -53.7165 81 -53.7683 82 -53.8567 83 -53.6982 84 -53.4655 85 -53.4666 86 -55.0346 87 -54.2544 88 -54.0848 89 -53.5280 90 -55.1622 91 -54.5437 92 -54.2471 93 -56.7027 94 -56.8517 95 -56.4211 96 -54.6361 97 -53.9395 98 -53.9100 99 -54.0617 100 -54.4373 101 -54.2046 102 -54.3913 103 -54.9354 104 -55.2996 105 -54.3116 106 -54.1365 107 -54.3828 108 -54.3247 109 -55.7693 110 -55.9804 111 -55.2604 112 -55.4577 113 -54.6686 114 -54.1749 115 -55.5842 116 -54.8391 117 -54.3890 118 -54.7120 119 -53.4790 120 -54.2117 121 -54.8008 122 -54.6926 123 -53.2853 124 -53.5069 125 -53.3111 126 -53.6385 127 -53.2201 128 -53.3709 129 -54.9861 130 -54.4134 131 -54.2658 132 -54.2451 133 -54.3193 134 -54.1837 135 -54.4293 136 -56.3255 137 -56.8770 138 -55.7831 139 -54.5627 140 -53.8441 141 -54.0892 142 -54.9681 143 -54.1420 144 -54.2560 145 -54.6410 146 -54.5677 147 -55.4337 148 -54.0168 149 -54.3091 150 -54.0637 151 -54.0314 152 -54.6709 153 -55.3879 154 -54.1011 155 -54.0284 156 -53.9586 157 -53.7356 158 -54.2321 159 -54.0046 160 -53.8763 161 -53.2872 162 -53.0327 163 -52.8942 164 -55.1233 165 -55.3904 166 -53.9818 167 -53.8866 168 -54.1940 169 -54.0029 170 -52.9009 171 -53.2261 172 -55.1517 173 -54.3890 174 -54.5304 175 -54.3140 176 -54.1574 177 -54.1887 178 -54.5123 179 -56.9262 180 -56.6380 181 -57.3364 182 -53.6047 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6.47221 10.68632 15.31083 -0.133976 -0.232865 -0.519243 6.05114 14.57562 13.79558 -0.235087 -1.167450 0.446399 7.53159 15.47601 15.93417 -0.471757 -0.436569 0.018561 7.14153 10.92771 1.20594 -0.013214 -0.036033 -0.105654 8.79031 14.79901 0.80799 0.169745 -0.264728 -0.234049 8.02438 11.32509 5.51295 0.299463 0.127187 -0.032559 7.63614 11.06477 3.11966 -0.001972 -0.050079 0.118185 9.15776 15.04634 2.53447 0.111306 0.157403 -0.270500 9.71967 15.18750 4.94382 0.171910 0.152955 -0.168912 5.36659 11.31307 7.54418 0.279350 -0.466306 0.409344 7.80758 11.17224 7.30213 0.101471 0.580425 -0.028670 7.60741 15.38372 6.49148 0.005917 -0.326234 0.293202 5.15354 15.42140 7.12813 0.126817 -0.182677 -0.187763 0.49662 14.74589 5.94613 0.463044 -0.087036 -0.283484 2.55718 11.19500 6.14854 -0.121245 0.579292 0.245472 0.74726 10.26100 4.90836 0.114820 0.001481 0.299953 0.84510 9.40915 1.60378 -0.006591 0.001014 -0.155556 16.72107 10.41640 3.38899 -0.092764 -0.194878 0.013553 0.49827 14.33101 1.94720 -0.191620 0.134182 -0.038033 1.65849 13.33659 -0.00158 -0.156846 -0.003789 -0.215572 2.73148 0.11504 7.33091 0.331007 -0.037231 -0.518795 3.43378 16.42686 5.96040 0.171192 -0.360099 0.014019 4.01878 16.36535 7.72159 -0.229169 -0.171571 -0.456223 2.35469 12.13215 9.34303 0.159505 -0.012878 0.575254 1.33366 13.34144 9.80541 0.049940 -0.710991 0.378015 2.89450 13.42454 10.50964 0.158307 -0.408863 0.462854 6.04186 3.92501 9.06713 0.124473 0.016566 -0.264603 5.64071 2.11097 10.47340 -0.159905 0.261912 0.200692 0.09805 4.14138 17.06120 -0.534278 0.950449 0.072768 16.12982 7.64967 2.89509 -0.262638 -0.734980 -0.138734 0.13792 12.02795 13.99080 0.244098 0.181234 -0.241343 8.80867 16.66392 9.58336 -0.185206 -0.050096 -0.440412 14.44267 11.40053 12.18826 -0.102058 0.802097 0.341690 15.74959 7.04225 11.22386 3.477628 -5.764568 0.295986 13.55367 5.49226 5.79309 0.072485 -0.098596 0.226744 4.54030 4.99602 4.41787 -0.267113 -0.351023 0.152899 8.45272 2.83982 15.66307 -1.301433 0.402361 -0.888418 11.00915 0.82967 1.83063 -0.709565 -0.483635 -0.540773 14.61522 15.40466 2.50375 0.244685 -0.257596 -0.034913 16.00828 8.64688 0.38321 0.260572 -0.070584 0.235200 6.54934 15.07119 1.27708 -1.285217 0.120138 -0.522538 2.03350 15.50892 1.24796 -0.150191 -0.297828 -0.136922 1.17501 16.56468 10.20757 0.067134 -0.438326 -0.691308 4.87786 17.14122 2.58733 -0.418506 0.149637 0.755738 3.66120 12.33512 16.19448 0.469920 1.241218 0.024970 1.56330 8.38361 0.10333 -0.002097 -0.127426 0.467153 14.41812 3.02251 8.36556 0.018001 -0.411041 0.177830 4.14889 12.95291 6.18717 0.968589 0.151833 1.045507 7.47486 1.31608 12.01247 1.440633 1.052932 0.326035 3.95421 0.68160 9.26234 -0.213212 -0.262327 0.366376 9.22188 13.38193 6.69277 0.459727 0.213434 -0.314959 16.82011 12.97446 4.05586 -0.096583 -0.004621 -0.460102 10.43777 6.23737 14.41594 -0.054207 -0.030272 0.088132 12.35862 5.72405 12.43793 -0.684604 -0.321055 0.372069 12.80355 10.35548 5.77773 -0.195185 -0.092600 -0.060809 11.27024 11.04463 7.24634 -0.013366 0.072341 -0.036655 15.39279 5.50066 12.91663 -0.324743 0.285976 -0.080375 14.38722 2.92825 11.68120 0.313473 -0.677441 0.198419 4.72702 14.44798 12.39329 0.464075 -0.851215 -0.750834 5.77293 0.40776 13.10494 -0.178064 0.907779 0.061305 4.52686 8.40685 11.19115 -0.157919 -0.198206 -0.034575 6.26901 9.67515 12.02321 0.049335 0.382672 0.030840 5.81047 11.70773 12.30601 0.120240 0.525377 0.289734 7.99481 11.53332 12.13954 0.724018 -0.474544 -0.230596 14.55288 16.77003 14.74108 0.411636 0.029019 0.104508 16.93103 5.83615 1.51248 -0.217476 -0.725204 -0.123855 13.58138 17.03776 6.24460 -0.036956 0.071620 -0.169058 15.29806 9.15666 12.19283 0.234509 0.115704 -0.118676 13.15934 11.18862 16.28731 -0.061899 0.004164 -0.329507 9.43676 1.47617 0.21292 -0.533880 0.020280 0.034382 11.97307 15.57789 12.09643 0.178193 -0.029820 -0.366016 4.25840 14.54964 1.34813 -0.390851 0.549851 -1.367094 10.07805 5.31702 10.58094 -0.098015 -0.057437 0.159211 2.14224 10.67566 16.85675 -0.106671 -0.158900 0.291499 8.12713 12.83571 1.32054 0.164691 -0.412569 -0.182599 5.57739 1.16063 10.82873 -0.011236 0.351639 -0.827153 ----------------------------------------------------------------------------------- total drift: -0.014126 -0.017533 0.016362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3166.2018815113 eV energy without entropy= -3166.0447524716 energy(sigma->0) = -3166.14950516 d Force = 0.3404450E+01[ 0.118E+01, 0.563E+01] d Energy = 0.3445069E+01-0.406E-01 d Force = 0.4413566E+03[ 0.432E+03, 0.450E+03] d Ewald = 0.4413829E+03-0.263E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.445069 1 .order -3.404450 -5.631129 -1.177771 (g-gl).g = 0.197E+02 g.g = 0.215E+02 gl.gl = 0.215E+02 g(Force) = 0.215E+02 g(Stress)= 0.000E+00 ortho =-0.118E+00 gamma = 0.91566 trial = 0.26376 opt step = 0.32906 (harmonic = 0.33352) maximal distance =0.12463139 next E = -3166.348286 (d E = -3.59147) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.8655922E-01 (-0.3562731E+01) number of electron 1495.9999890 magnetization augmentation part 61.3686222 magnetization free energy = -0.316628843684E+04 energy without entropy= -0.316612357531E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1018458E+00 (-0.1070329E+00) number of electron 1495.9999892 magnetization augmentation part 61.3615834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3298 0.3298 free energy = -0.316639028267E+04 energy without entropy= -0.316628077384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.2111656E-01 (-0.4136625E-01) number of electron 1495.9999892 magnetization augmentation part 61.3811144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4563 0.7676 0.1449 free energy = -0.316636916611E+04 energy without entropy= -0.316623690116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1010075E-01 (-0.1086725E-01) number of electron 1495.9999892 magnetization augmentation part 61.3656000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4776 1.0238 0.2769 0.1320 free energy = -0.316635906535E+04 energy without entropy= -0.316618829243E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1022328E-01 (-0.6139383E-02) number of electron 1495.9999891 magnetization augmentation part 61.3680541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6835 1.6047 0.8014 0.2001 0.1277 free energy = -0.316634884207E+04 energy without entropy= -0.316620149494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 6) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3266895E-03 (-0.3161264E-02) number of electron 1495.9999892 magnetization augmentation part 61.3713892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.9696 0.9310 0.3244 0.1946 0.1270 free energy = -0.316634851538E+04 energy without entropy= -0.316620600791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.6895093E-03 (-0.1615379E-02) number of electron 1495.9999891 magnetization augmentation part 61.3642088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 2.1664 0.9771 0.4355 0.1269 0.1981 0.1664 free energy = -0.316634920489E+04 energy without entropy= -0.316619450538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.4119710E-02 (-0.1636349E-02) number of electron 1495.9999891 magnetization augmentation part 61.3667642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6550 2.2376 0.9232 0.6206 0.3234 0.1979 0.1270 0.1553 free energy = -0.316634508518E+04 energy without entropy= -0.316618087314E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 9) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.2999102E-04 (-0.1930682E-03) number of electron 1495.9999891 magnetization augmentation part 61.3676074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6847 2.3126 1.0036 1.0036 0.4216 0.2573 0.1982 0.1270 0.1536 free energy = -0.316634505519E+04 energy without entropy= -0.316619274651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 10) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.1228512E-03 (-0.6020401E-04) number of electron 1495.9999891 magnetization augmentation part 61.3674676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 2.3029 1.2204 1.2204 0.7382 0.4098 0.2526 0.1983 0.1270 0.1536 free energy = -0.316634493234E+04 energy without entropy= -0.316618810770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5658978E-05 (-0.1569395E-04) number of electron 1495.9999891 magnetization augmentation part 61.3676347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 2.3172 1.3727 1.2157 0.7094 0.7094 0.4104 0.2519 0.1983 0.1270 0.1536 free energy = -0.316634492668E+04 energy without entropy= -0.316618922178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 12) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) : 0.9763753E-06 (-0.4579954E-05) number of electron 1495.9999891 magnetization augmentation part 61.3676347 magnetization free energy = -0.316634492570E+04 energy without entropy= -0.316618842873E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4464 2 -54.3564 3 -54.5160 4 -53.8917 5 -53.8395 6 -54.2803 7 -56.7511 8 -56.8375 9 -56.0302 10 -53.8517 11 -54.5799 12 -53.8359 13 -53.7961 14 -53.7302 15 -54.1516 16 -55.0422 17 -54.9971 18 -55.5487 19 -54.6764 20 -54.4266 21 -54.4584 22 -54.1102 23 -55.7127 24 -55.3811 25 -53.8215 26 -53.7320 27 -54.0024 28 -54.0016 29 -54.3076 30 -54.2663 31 -54.5254 32 -54.0762 33 -54.6400 34 -54.4586 35 -55.6684 36 -55.1998 37 -54.0009 38 -53.7668 39 -53.7827 40 -53.5305 41 -53.7917 42 -53.0976 43 -53.6339 44 -54.6419 45 -54.7597 46 -54.6753 47 -54.5011 48 -54.5046 49 -54.8953 50 -57.0081 51 -57.0522 52 -57.8129 53 -54.3392 54 -54.0655 55 -54.2433 56 -53.8556 57 -53.6600 58 -54.0511 59 -54.8112 60 -54.6455 61 -55.4030 62 -54.3153 63 -54.2241 64 -54.3863 65 -54.3053 66 -55.6922 67 -55.2428 68 -53.7976 69 -53.8281 70 -53.8297 71 -53.8537 72 -54.0074 73 -54.1598 74 -53.4954 75 -52.9461 76 -52.9678 77 -52.8057 78 -54.8832 79 -55.1771 80 -53.7169 81 -53.7661 82 -53.8578 83 -53.6980 84 -53.4634 85 -53.4662 86 -55.0341 87 -54.2403 88 -54.0803 89 -53.5292 90 -55.1082 91 -54.5090 92 -54.2423 93 -56.7191 94 -56.8403 95 -56.4353 96 -54.6414 97 -53.9501 98 -53.9197 99 -54.0733 100 -54.4491 101 -54.2148 102 -54.4012 103 -54.9452 104 -55.3051 105 -54.3147 106 -54.1423 107 -54.3884 108 -54.3301 109 -55.7743 110 -55.9786 111 -55.2522 112 -55.4299 113 -54.6643 114 -54.1676 115 -55.5591 116 -54.8258 117 -54.3813 118 -54.7075 119 -53.4654 120 -54.2098 121 -54.7995 122 -54.7036 123 -53.2916 124 -53.5101 125 -53.3248 126 -53.6506 127 -53.2159 128 -53.3649 129 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-0.033497 0.552311 1.33690 13.34142 9.80474 -0.078098 -0.727735 0.456863 2.90166 13.42094 10.51200 0.099115 -0.417984 0.423281 6.04285 3.92538 9.06343 0.122711 0.019204 -0.271305 5.64118 2.11720 10.48045 -0.168661 0.219592 0.201182 0.09977 4.14278 17.05819 -0.530646 0.924763 0.069921 16.12161 7.64357 2.89355 -0.268968 -0.928863 -0.244427 0.13640 12.02851 13.99265 0.280300 0.193464 -0.290803 8.81354 16.66428 9.57965 -0.183083 -0.055891 -0.446477 14.44496 11.40061 12.18583 -0.167350 1.187026 0.545751 15.75763 7.05974 11.21647 5.106975 -9.037295 0.429937 13.55296 5.49165 5.79784 0.068279 -0.113225 0.221164 4.54052 4.99499 4.41269 -0.318582 -0.373350 0.165554 8.45300 2.83694 15.66353 -1.745564 0.546398 -1.183872 11.00615 0.82745 1.82723 -0.722490 -0.544193 -0.503961 14.61470 15.40787 2.50072 0.251710 -0.350461 -0.045177 16.00885 8.64896 0.37924 0.255600 -0.087097 0.281028 6.56143 15.07327 1.27646 -2.425211 0.179582 -0.907191 2.03072 15.50535 1.25004 0.378509 -0.422785 -0.395815 1.17683 16.56384 10.20839 0.030835 -0.380183 -0.841089 4.87609 17.14342 2.58533 -0.537706 0.180683 0.901480 3.65704 12.32677 16.19261 0.952537 2.412518 0.169822 1.57022 8.37627 0.10965 0.161775 0.213198 0.181551 14.41617 3.02258 8.36688 0.059893 -0.442538 0.172619 4.14703 12.94894 6.19459 1.009855 0.293052 0.893895 7.48042 1.32050 12.01333 1.260568 0.902218 0.143017 3.94236 0.68341 9.26584 0.201583 -0.451020 0.724661 9.22328 13.38474 6.69150 0.593348 0.234169 -0.344429 16.81920 12.97344 4.05419 -0.094723 -0.033511 -0.432502 10.43270 6.23773 14.41823 -0.045580 -0.013872 0.084136 12.35416 5.72372 12.43959 -0.653715 -0.333599 0.411342 12.80212 10.35339 5.77683 -0.211226 -0.074070 -0.042362 11.26845 11.04481 7.24706 0.002941 0.066945 -0.047571 15.39137 5.50226 12.91512 -0.304743 0.336428 -0.131282 14.39356 2.91208 11.68177 0.286640 -0.653068 0.233590 4.73120 14.45547 12.39593 0.457154 -0.912969 -0.784568 5.77758 0.41884 13.10474 -0.203141 0.846529 0.138437 4.52512 8.40228 11.19340 -0.146510 -0.188988 -0.046874 6.26640 9.67267 12.02585 0.071881 0.455646 0.021555 5.81003 11.71042 12.30862 0.176227 0.517802 0.316015 7.99164 11.53614 12.13339 0.851061 -0.619810 -0.251474 14.55386 16.77068 14.74378 0.439337 0.076869 0.106652 16.93390 5.83797 1.50996 -0.329667 -0.754181 -0.121851 13.57947 17.03816 6.24551 -0.057488 0.036098 -0.170512 15.29561 9.15608 12.19203 0.307008 0.172388 0.008545 13.15344 11.19032 16.28795 -0.018140 -0.094156 -0.345072 9.43535 1.47371 0.21191 -0.690174 -0.017989 0.053583 11.96900 15.57632 12.09446 0.249039 0.002581 -0.402846 4.25830 14.55048 1.34163 -0.526739 0.402343 -1.065371 10.07680 5.31722 10.58344 -0.089285 -0.039122 0.146552 2.14384 10.67279 16.85619 -0.185439 -0.112152 0.376520 8.13164 12.83440 1.31883 0.097371 -0.550178 -0.156579 5.58488 1.16202 10.82501 -0.057091 0.358528 -0.865359 ----------------------------------------------------------------------------------- total drift: -0.028342 -0.026415 0.025330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3166.3449257038 eV energy without entropy= -3166.1884287275 energy(sigma->0) = -3166.29276005 d Force = 0.1415821E+00[-0.841E-02, 0.292E+00] d Energy = 0.1430442E+00-0.146E-02 d Force = 0.1064586E+03[ 0.106E+03, 0.107E+03] d Ewald = 0.1064595E+03-0.912E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2516995E+01 (-0.4136310E+02) number of electron 1495.9999896 magnetization augmentation part 61.2908553 magnetization free energy = -0.316886192142E+04 energy without entropy= -0.316868533304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1178701E+01 (-0.1329534E+01) number of electron 1495.9999899 magnetization augmentation part 61.2829730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4017 0.4017 free energy = -0.317004062250E+04 energy without entropy= -0.317005186032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2241855E+00 (-0.1011122E+00) number of electron 1495.9999897 magnetization augmentation part 61.3460784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4702 0.7373 0.2031 free energy = -0.316981643696E+04 energy without entropy= -0.316982233789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1390540E+00 (-0.1109833E+00) number of electron 1495.9999901 magnetization augmentation part 61.2953038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4458 0.8427 0.3254 0.1694 free energy = -0.316967738295E+04 energy without entropy= -0.316960745323E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 5) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1254163E+00 (-0.1328355E+00) number of electron 1495.9999896 magnetization augmentation part 61.3024005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6520 1.4264 0.7934 0.2459 0.1420 free energy = -0.316955196663E+04 energy without entropy= -0.316944246659E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 6) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1951154E-01 (-0.8231260E-01) number of electron 1495.9999896 magnetization augmentation part 61.2647140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 1.7678 0.8251 0.2552 0.2552 0.1416 free energy = -0.316957147817E+04 energy without entropy= -0.316943272490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.3632113E-01 (-0.4237774E-01) number of electron 1495.9999899 magnetization augmentation part 61.2887634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.1353 0.8681 0.6306 0.2516 0.1425 0.1640 free energy = -0.316953515704E+04 energy without entropy= -0.316940119772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.8361317E-02 (-0.1715326E-01) number of electron 1495.9999897 magnetization augmentation part 61.2870253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 2.2543 0.9058 0.6918 0.3256 0.2508 0.1430 0.1568 free energy = -0.316952679572E+04 energy without entropy= -0.316942538105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1065402E-01 (-0.3129591E-02) number of electron 1495.9999897 magnetization augmentation part 61.2863995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.2912 1.0502 1.0502 0.4982 0.3081 0.2456 0.1428 0.1566 free energy = -0.316951614170E+04 energy without entropy= -0.316935731829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 10) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.7691595E-03 (-0.1171859E-02) number of electron 1495.9999898 magnetization augmentation part 61.2882502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.2834 1.0739 1.0739 0.7550 0.3592 0.2957 0.2408 0.1428 0.1565 free energy = -0.316951691086E+04 energy without entropy= -0.316938405991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1313469E-02 (-0.5059373E-03) number of electron 1495.9999898 magnetization augmentation part 61.2877220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.2894 1.3781 0.8714 0.8714 0.5508 0.3764 0.2906 0.2409 0.1428 0.1565 free energy = -0.316951559739E+04 energy without entropy= -0.316937055793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.2524024E-04 (-0.6946801E-04) number of electron 1495.9999898 magnetization augmentation part 61.2875826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 2.3805 1.6021 0.9729 0.8905 0.8905 0.4554 0.3456 0.2943 0.2408 0.1428 0.1565 free energy = -0.316951562264E+04 energy without entropy= -0.316936775816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 13) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6791145E-04 (-0.3136555E-04) number of electron 1495.9999898 magnetization augmentation part 61.2878989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 2.4820 1.8387 1.0164 1.0164 0.7698 0.7698 0.4355 0.3388 0.2957 0.2408 0.1428 0.1565 free energy = -0.316951569055E+04 energy without entropy= -0.316936972759E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 14) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5950713E-04 (-0.1204340E-04) number of electron 1495.9999898 magnetization augmentation part 61.2873664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 2.5564 1.9225 1.0232 0.9445 0.9445 0.7971 0.5353 0.1428 0.1565 0.4078 0.3432 0.2953 0.2408 free energy = -0.316951575005E+04 energy without entropy= -0.316936848780E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 15) --------------------------------------- eigenvalue-minimisations : 1701 total energy-change (2. order) :-0.2678795E-04 (-0.3465005E-05) number of electron 1495.9999898 magnetization augmentation part 61.2874099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 2.6172 1.9616 1.1261 1.0163 1.0163 0.8408 0.8408 0.4952 0.1428 0.1565 0.2408 0.2952 0.3440 0.3989 free energy = -0.316951577684E+04 energy without entropy= -0.316936877255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 16) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.3427180E-04 (-0.1162037E-05) number of electron 1495.9999898 magnetization augmentation part 61.2875059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8401 2.6446 2.0081 1.3934 0.9880 0.9880 1.0050 0.7593 0.7593 0.1428 0.1565 0.4818 0.2408 0.2953 0.3446 0.3939 free energy = -0.316951581111E+04 energy without entropy= -0.316936873127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 17) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.2226277E-04 (-0.6355588E-06) number of electron 1495.9999898 magnetization augmentation part 61.2875418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 2.6656 2.1466 1.7162 1.0832 0.9714 0.9714 0.8129 0.8129 0.1428 0.1565 0.2408 0.4967 0.2953 0.3447 0.4437 0.3889 free energy = -0.316951583338E+04 energy without entropy= -0.316936868971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 18) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.1557771E-04 (-0.3347734E-06) number of electron 1495.9999898 magnetization augmentation part 61.2875512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 2.8645 2.4917 1.7146 1.2877 1.0841 1.0841 0.8391 0.8391 0.7565 0.1428 0.1565 0.4935 0.2408 0.2953 0.3447 0.4046 0.3858 free energy = -0.316951584895E+04 energy without entropy= -0.316936903688E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 19) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1207848E-04 (-0.3032692E-06) number of electron 1495.9999898 magnetization augmentation part 61.2874982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 3.2880 2.5584 1.6822 1.6822 1.0343 1.0343 0.9831 0.8419 0.8419 0.7556 0.1428 0.1565 0.4915 0.2408 0.2953 0.3446 0.4028 0.3877 free energy = -0.316951586103E+04 energy without entropy= -0.316936889042E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 20) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.4388290E-05 (-0.1533851E-06) number of electron 1495.9999898 magnetization augmentation part 61.2874982 magnetization free energy = -0.316951586542E+04 energy without entropy= -0.316936900073E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4353 2 -54.3317 3 -54.5298 4 -53.8801 5 -53.8379 6 -54.2856 7 -56.7360 8 -56.7611 9 -56.0351 10 -53.8841 11 -54.6412 12 -53.8363 13 -53.8140 14 -53.7693 15 -54.1651 16 -55.0516 17 -55.0155 18 -55.5480 19 -54.6676 20 -54.4291 21 -54.4569 22 -54.1222 23 -55.7072 24 -55.3963 25 -53.8277 26 -53.7515 27 -54.0072 28 -54.0113 29 -54.3257 30 -54.3485 31 -54.5522 32 -54.0877 33 -54.6769 34 -54.4777 35 -55.7441 36 -55.2074 37 -53.9928 38 -53.7614 39 -53.7772 40 -53.5177 41 -53.8186 42 -53.1433 43 -53.6339 44 -54.7252 45 -54.8027 46 -54.7140 47 -54.5253 48 -54.5222 49 -54.9191 50 -57.0462 51 -56.8143 52 -57.8251 53 -54.3345 54 -54.0596 55 -54.2407 56 -53.8478 57 -53.6554 58 -54.0442 59 -54.8004 60 -54.6495 61 -55.3941 62 -54.3113 63 -54.2179 64 -54.3827 65 -54.2994 66 -55.6852 67 -55.2445 68 -53.8047 69 -53.8320 70 -53.8328 71 -53.8591 72 -54.0190 73 -54.1876 74 -53.5237 75 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154 -54.1012 155 -54.0816 156 -53.9321 157 -53.7173 158 -54.2561 159 -54.0525 160 -53.9608 161 -53.3245 162 -53.1184 163 -52.9483 164 -55.2097 165 -55.3754 166 -53.9799 167 -53.8820 168 -54.1936 169 -54.0027 170 -52.9260 171 -53.2841 172 -55.1531 173 -54.4005 174 -54.5311 175 -54.3183 176 -54.1532 177 -54.1836 178 -54.5095 179 -56.9466 180 -56.5986 181 -57.3363 182 -53.5964 183 -53.4647 184 -53.3733 185 -53.2213 186 -53.1960 187 -53.1873 188 -53.8765 189 -53.7566 190 -54.5768 191 -53.8255 192 -53.6514 193 -53.6858 194 -53.5453 195 -55.0152 196 -54.9974 197 -54.1461 198 -54.0232 199 -53.5906 200 -54.1640 201 -54.9684 202 -54.3144 203 -54.4167 204 -54.7500 205 -55.1312 206 -54.0797 207 -55.4322 208 -55.7323 209 -54.0833 210 -53.9179 211 -54.0168 212 -53.7630 213 -53.4419 214 -53.4789 215 -54.8238 216 -53.3359 217 -54.5552 218 -54.8190 219 -54.1087 220 -55.7520 221 -55.3989 222 -56.2908 223 -55.3272 224 -58.2540 225 -54.8195 226 -54.3851 227 -54.3072 228 -54.5651 229 -54.5148 230 -53.8986 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14.03410 13.94979 9.76539 -0.063836 0.067748 0.025870 0.82900 16.22820 12.37538 -0.213621 0.310672 -0.268631 0.23841 14.61398 11.71314 0.670871 0.290522 0.553472 16.66565 15.28658 13.09832 0.507641 0.205918 -0.424415 8.39351 15.13768 11.89523 0.265778 -0.095734 -0.174161 3.92732 14.60752 10.09818 0.253275 0.402255 -0.704083 4.76333 12.93369 10.94579 0.526178 0.526003 0.742689 6.46951 10.68874 15.28175 -0.236500 -0.533445 -0.390729 6.01349 14.55179 13.85496 0.144639 -1.314024 0.448952 7.50338 15.46098 15.96172 -0.508390 -0.295919 0.043109 7.14040 10.92789 1.21024 -0.008075 -0.076109 -0.141274 8.81340 14.78875 0.80601 0.127053 -0.383270 -0.288188 8.03860 11.33481 5.51298 0.307475 0.145459 -0.056400 7.63121 11.06785 3.13078 -0.034172 -0.111710 0.075755 9.16034 15.04697 2.51936 0.076676 -0.039844 -0.113179 9.73435 15.20083 4.92722 0.107756 0.022131 -0.208464 5.39590 11.29725 7.57184 0.471159 -0.086677 0.439696 7.85072 11.17816 7.28316 -0.007175 0.650636 0.028826 7.61399 15.38216 6.50313 0.015772 -0.330486 0.296334 5.15499 15.40829 7.13309 -0.000460 0.136645 -0.314883 0.48953 14.73996 5.92094 0.683866 -0.226095 -0.086603 2.54958 11.22111 6.17122 0.072352 0.415830 0.188091 0.74520 10.26805 4.92407 0.152087 0.154141 0.421182 0.85678 9.39830 1.59244 -0.036782 0.019349 -0.119682 16.71083 10.39877 3.37418 -0.097750 -0.181839 0.118364 0.47838 14.31801 1.93367 -0.168616 0.150729 -0.034549 1.63732 13.32925 -0.02250 -0.245273 -0.109116 -0.050637 2.72452 0.10931 7.30245 0.786430 -0.217287 -0.824107 3.43314 16.39380 5.93401 0.371434 -0.154448 -0.779188 4.02773 16.37381 7.68104 -0.194332 -0.247779 -0.319133 2.37152 12.10610 9.37748 0.056790 -0.229951 0.496188 1.34635 13.33487 9.80672 -0.690735 -0.662323 0.675418 2.92490 13.40595 10.52312 -0.097662 -0.439090 0.288064 6.04703 3.92670 9.04947 0.049096 0.109255 -0.280481 5.64114 2.13864 10.50429 -0.186135 0.189137 0.153816 0.10040 4.15541 17.04942 -0.013735 0.057752 -0.236722 16.09356 7.61623 2.88654 -0.019482 -0.677371 -0.003878 0.13414 12.03197 13.99586 0.344465 0.211760 -0.425481 8.82715 16.66494 9.56408 -0.035254 -0.053429 -0.422448 14.45062 11.41142 12.18311 -0.050014 0.385429 0.216655 15.82822 7.03393 11.19720 0.105918 0.935020 -0.013040 13.55134 5.48873 5.81466 0.009798 -0.084974 0.167399 4.53837 4.98844 4.39798 -0.275857 -0.178688 0.165139 8.43834 2.83280 15.65443 -0.758788 0.166467 -0.512830 10.99034 0.81565 1.81209 -0.667872 -0.725428 -0.292074 14.61530 15.41477 2.49086 0.280715 -0.534304 -0.044279 16.01288 8.65471 0.36932 0.300987 -0.076744 0.129907 6.57762 15.08135 1.26644 -3.358228 0.123329 -1.031740 2.02539 15.49042 1.25300 1.188885 -0.626094 -0.776172 1.18280 16.55782 10.20346 0.025174 -0.118474 -1.133832 4.86577 17.15189 2.58708 -0.364545 0.186907 0.811098 3.65252 12.32215 16.18829 0.832123 2.170684 0.143247 1.59328 8.35524 0.13101 0.605427 1.106080 -0.582584 14.41063 3.01886 8.37256 0.114145 -0.337829 0.100636 4.15021 12.93915 6.22572 0.558922 0.446473 -0.006909 7.50901 1.34232 12.01730 -0.218076 -0.359977 -1.151792 3.90712 0.68506 9.28322 1.248019 -0.892799 1.505679 9.23295 13.39559 6.68447 0.734403 0.255517 -0.275914 16.81552 12.96996 4.04512 -0.070875 -0.182748 -0.155586 10.41645 6.23873 14.42612 -0.023984 0.028386 0.085323 12.33439 5.71972 12.44842 -0.526315 -0.362010 0.524716 12.79575 10.34619 5.77366 -0.255333 -0.030346 0.004601 11.26285 11.04599 7.24888 0.011427 0.033699 -0.072448 15.38422 5.51026 12.90923 -0.307682 0.386101 -0.111992 14.41594 2.85570 11.68561 0.170102 -0.555048 0.375073 4.74836 14.47074 12.39722 0.305219 -0.934964 -0.580564 5.79030 0.46103 13.10535 -0.157324 0.521936 0.447557 4.51838 8.38631 11.20003 -0.078264 -0.151936 -0.027851 6.25887 9.66896 12.03427 0.010799 0.406347 0.048344 5.81022 11.72341 12.31960 0.377946 0.424659 0.349054 7.98932 11.53947 12.11195 1.044764 -0.855661 -0.140773 14.56081 16.77339 14.75318 0.264084 0.212205 0.120414 16.93993 5.83694 1.50101 -0.520584 -0.699616 0.033062 13.57302 17.03973 6.24683 -0.206075 -0.127320 -0.137263 15.29068 9.15579 12.18959 0.148929 0.125158 -0.536439 13.13483 11.19476 16.28687 0.173540 -0.352767 -0.161967 9.42479 1.46588 0.20925 -0.684129 0.095710 -0.170298 11.95849 15.57142 12.08470 -0.146346 0.112772 -0.330884 4.25331 14.55669 1.31186 -0.530071 -0.378607 0.653330 10.07209 5.31749 10.59256 -0.033338 0.092861 0.054554 2.14721 10.66283 16.85779 -0.149717 -0.100614 0.312974 8.14660 12.82539 1.31207 0.013289 -0.598672 -0.116943 5.60781 1.16957 10.80567 0.052700 0.086438 -0.725404 ----------------------------------------------------------------------------------- total drift: -0.003201 -0.088592 0.027873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3169.5158654206 eV energy without entropy= -3169.3690007333 energy(sigma->0) = -3169.46691052 d Force = 0.3235315E+01[ 0.188E+01, 0.459E+01] d Energy = 0.3170940E+01 0.644E-01 d Force = 0.3960421E+03[ 0.392E+03, 0.401E+03] d Ewald = 0.3959289E+03 0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.170940 1 .order -3.235315 -4.589569 -1.881060 (g-gl).g = 0.237E+02 g.g = 0.250E+02 gl.gl = 0.215E+02 g(Force) = 0.250E+02 g(Stress)= 0.000E+00 ortho =-0.129E+00 gamma = 1.10570 trial = 0.18455 opt step = 0.36261 (harmonic = 0.31272) maximal distance =0.17916303 next E = -3170.365514 (d E = -4.02059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1585898E+00 (-0.3830349E+02) number of electron 1495.9999922 magnetization augmentation part 61.2269688 magnetization free energy = -0.316967445079E+04 energy without entropy= -0.316950658111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1206716E+01 (-0.1330918E+01) number of electron 1495.9999934 magnetization augmentation part 61.2107000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3891 0.3891 free energy = -0.317088116643E+04 energy without entropy= -0.317088402550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.3154510E+00 (-0.1393493E+00) number of electron 1495.9999920 magnetization augmentation part 61.2710838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4434 0.6730 0.2139 free energy = -0.317056571547E+04 energy without entropy= -0.317057365806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.1088563E+00 (-0.1048449E+00) number of electron 1495.9999933 magnetization augmentation part 61.2294276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4185 0.7724 0.3118 0.1712 free energy = -0.317045685912E+04 energy without entropy= -0.317039796878E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1260587E+00 (-0.1284298E+00) number of electron 1495.9999921 magnetization augmentation part 61.2341065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5782 1.2157 0.6989 0.2582 0.1399 free energy = -0.317033080038E+04 energy without entropy= -0.317022635549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 6) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.8429239E-02 (-0.6636098E-01) number of electron 1495.9999927 magnetization augmentation part 61.2019251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6202 1.6139 0.8014 0.2732 0.2732 0.1393 free energy = -0.317033922962E+04 energy without entropy= -0.317022902607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.9139661E-02 (-0.7306600E-01) number of electron 1495.9999924 magnetization augmentation part 61.2239915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 2.0850 0.9047 0.5116 0.2686 0.1398 0.1665 free energy = -0.317033008996E+04 energy without entropy= -0.317021444935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.2608290E-01 (-0.1540582E-01) number of electron 1495.9999926 magnetization augmentation part 61.2184251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 2.2475 0.8989 0.6705 0.3467 0.2722 0.1403 0.1608 free energy = -0.317030400706E+04 energy without entropy= -0.317019284739E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 9) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.4875554E-02 (-0.2736729E-02) number of electron 1495.9999924 magnetization augmentation part 61.2179503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.2788 0.9984 0.9984 0.4470 0.3352 0.2670 0.1402 0.1609 free energy = -0.317029913151E+04 energy without entropy= -0.317015729844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 10) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.3792162E-04 (-0.8263281E-03) number of electron 1495.9999926 magnetization augmentation part 61.2189706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 2.2694 0.9564 0.9564 0.8463 0.3346 0.3346 0.2599 0.1402 0.1608 free energy = -0.317029916943E+04 energy without entropy= -0.317018255899E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.7481234E-03 (-0.4891895E-03) number of electron 1495.9999925 magnetization augmentation part 61.2176504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.2984 1.2558 1.0280 0.7467 0.4855 0.1402 0.1608 0.3221 0.3221 0.2557 free energy = -0.317029842131E+04 energy without entropy= -0.317016718436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1012151E-03 (-0.7513833E-04) number of electron 1495.9999925 magnetization augmentation part 61.2188645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 2.3899 1.5385 1.0198 0.8940 0.8940 0.4327 0.1402 0.1608 0.3113 0.3113 0.2539 free energy = -0.317029832009E+04 energy without entropy= -0.317016956106E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.4853679E-04 (-0.3626883E-04) number of electron 1495.9999925 magnetization augmentation part 61.2188994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 2.4485 1.7202 0.9687 0.9687 0.9041 0.5374 0.1402 0.1608 0.4205 0.2542 0.3091 0.3091 free energy = -0.317029836863E+04 energy without entropy= -0.317017214375E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 14) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1021460E-04 (-0.1520072E-04) number of electron 1495.9999925 magnetization augmentation part 61.2186711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7774 2.5239 1.8811 1.0136 1.0136 0.8309 0.8309 0.4545 0.1402 0.1608 0.3816 0.3105 0.3105 0.2541 free energy = -0.317029837884E+04 energy without entropy= -0.317017012713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 15) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) :-0.2090196E-04 (-0.3935209E-05) number of electron 1495.9999925 magnetization augmentation part 61.2184597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 2.6253 1.9437 1.0949 1.0692 1.0692 0.8624 0.8624 0.4521 0.1402 0.1608 0.3708 0.3104 0.3104 0.2541 free energy = -0.317029839974E+04 energy without entropy= -0.317017047904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 16) --------------------------------------- eigenvalue-minimisations : 1791 total energy-change (2. order) :-0.2089568E-04 (-0.2046042E-05) number of electron 1495.9999925 magnetization augmentation part 61.2186196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 2.6564 2.1954 1.4510 1.2103 0.9165 0.9165 0.8082 0.8082 0.4498 0.1402 0.1608 0.3718 0.3104 0.3104 0.2541 free energy = -0.317029842064E+04 energy without entropy= -0.317017083369E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 17) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) :-0.1309940E-04 (-0.2229552E-05) number of electron 1495.9999925 magnetization augmentation part 61.2185729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 2.7709 2.3753 1.6446 1.1651 0.9613 0.9613 0.7929 0.7929 0.5277 0.1402 0.1608 0.4501 0.2541 0.3707 0.3105 0.3105 free energy = -0.317029843374E+04 energy without entropy= -0.317017110975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 18) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.6455070E-05 (-0.2495203E-05) number of electron 1495.9999925 magnetization augmentation part 61.2185729 magnetization free energy = -0.317029844019E+04 energy without entropy= -0.317017120404E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4392 2 -54.3245 3 -54.5552 4 -53.8848 5 -53.8466 6 -54.3059 7 -56.7314 8 -56.6959 9 -56.0408 10 -53.9293 11 -54.7106 12 -53.8489 13 -53.8378 14 -53.8192 15 -54.1886 16 -55.0696 17 -55.0411 18 -55.5527 19 -54.6651 20 -54.4380 21 -54.4591 22 -54.1358 23 -55.7074 24 -55.4218 25 -53.8433 26 -53.7818 27 -54.0140 28 -54.0282 29 -54.3528 30 -54.4455 31 -54.5899 32 -54.1091 33 -54.7297 34 -54.5108 35 -55.8341 36 -55.2159 37 -53.9841 38 -53.7562 39 -53.7680 40 -53.4979 41 -53.8606 42 -53.1960 43 -53.6294 44 -54.7241 45 -54.7788 46 -54.7054 47 -54.4946 48 -54.4896 49 -54.8891 50 -57.0173 51 -56.6018 52 -57.8130 53 -54.3237 54 -54.0500 55 -54.2377 56 -53.8389 57 -53.6525 58 -54.0385 59 -54.7903 60 -54.6546 61 -55.3852 62 -54.3067 63 -54.2112 64 -54.3781 65 -54.2921 66 -55.6767 67 -55.2447 68 -53.8122 69 -53.8379 70 -53.8311 71 -53.8618 72 -54.0313 73 -54.2209 74 -53.5646 75 -53.0463 76 -53.0371 77 -52.8796 78 -54.9947 79 -55.1887 80 -53.7611 81 -53.7650 82 -53.9037 83 -53.7276 84 -53.4971 85 -53.5173 86 -55.0377 87 -54.1907 88 -54.1347 89 -53.5777 90 -54.8048 91 -54.3299 92 -54.2411 93 -56.7025 94 -56.8347 95 -56.4173 96 -54.6527 97 -53.9706 98 -53.9451 99 -54.0731 100 -54.4536 101 -54.2405 102 -54.4285 103 -54.9964 104 -55.3482 105 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8.42844 0.581482 -0.096208 0.260142 16.65800 2.50870 9.12997 -0.126004 0.042978 0.019692 -0.41521 0.67570 10.68914 0.105529 0.090776 0.471789 -0.58484 13.04337 7.62237 0.001404 0.075222 -0.594214 1.48951 14.76078 10.69915 0.094967 0.032020 -1.028068 3.12266 16.00516 9.22945 -0.404573 -0.855794 -0.883288 6.13788 15.14495 3.10317 -0.182467 0.095945 0.165644 5.61624 15.14975 5.46514 0.435327 -0.110234 0.219333 1.89579 13.10328 4.72518 0.585026 -0.312053 -0.004207 2.42010 13.21384 2.26003 0.451522 0.198895 0.848666 15.32492 12.79794 9.55125 -0.071114 0.075229 -0.037630 14.47203 13.45149 8.17473 0.248647 0.364310 -0.011995 14.02532 13.94865 9.75898 -0.020201 0.111206 -0.006512 0.81342 16.26317 12.36900 0.025781 0.300411 -0.242055 0.24041 14.63203 11.70809 0.880942 -0.094098 0.417653 16.67478 15.30799 13.10524 0.540259 0.066036 -0.280945 8.40142 15.13014 11.89331 0.519351 0.005520 -0.037669 3.93827 14.64820 10.10294 -0.076968 0.191997 -0.763911 4.76865 12.93466 10.94755 0.486107 0.617145 0.840183 6.46721 10.68989 15.25946 -0.316534 -0.760238 -0.299995 5.98561 14.53186 13.89926 0.484076 -1.425657 0.461648 7.48174 15.44907 15.98189 -0.532460 -0.176033 0.069205 7.13954 10.92792 1.21316 -0.001716 -0.092787 -0.178612 8.83057 14.78052 0.80399 0.113342 -0.417464 -0.300969 8.04961 11.34219 5.51291 0.312142 0.154077 -0.069144 7.62758 11.06998 3.13914 -0.060436 -0.160941 0.042899 9.16244 15.04769 2.50779 0.052695 -0.192585 0.012653 9.74541 15.21084 4.91471 0.059641 -0.082146 -0.237011 5.41798 11.28485 7.59292 0.613828 0.203024 0.454475 7.88238 11.18383 7.26926 -0.074997 0.662596 0.076705 7.61879 15.38025 6.51233 0.033175 -0.294946 0.267085 5.15628 15.39844 7.13625 -0.124620 0.399455 -0.406393 0.48535 14.73544 5.90194 0.869306 -0.357999 0.102405 2.54387 11.24133 6.18828 0.214220 0.279721 0.150847 0.74395 10.27323 4.93620 0.183766 0.287379 0.518930 0.86529 9.39044 1.58385 -0.058701 0.008568 -0.089974 16.70316 10.38548 3.36343 -0.101205 -0.169151 0.191700 0.46345 14.30888 1.92372 -0.152106 0.127567 -0.035958 1.62148 13.32384 -0.03817 -0.309331 -0.194794 0.077211 2.72041 0.10478 7.28038 1.077377 -0.257092 -1.018368 3.43311 16.36896 5.91446 0.536016 0.000526 -1.487502 4.03385 16.37960 7.65056 -0.191087 -0.309991 -0.253114 2.38413 12.08698 9.40382 -0.027611 -0.408648 0.437851 1.35546 13.32856 9.80863 -1.332671 -0.568205 0.878576 2.94733 13.39149 10.53386 -0.309993 -0.458983 0.132950 6.05106 3.92797 9.03599 -0.023668 0.198186 -0.287469 5.64111 2.15932 10.52730 -0.201660 0.072923 0.138816 0.10101 4.16759 17.04095 0.549343 -0.852893 -0.565434 16.06650 7.58985 2.87978 0.228910 -0.439493 0.234999 0.13197 12.03530 13.99895 0.410455 0.230713 -0.560569 8.84027 16.66557 9.54905 0.098117 -0.055819 -0.402233 14.45608 11.42186 12.18049 0.030829 -0.255955 -0.028785 15.89633 7.00903 11.17860 -2.326129 5.128309 -0.221418 13.54978 5.48591 5.83088 -0.049408 -0.056655 0.110652 4.53630 4.98213 4.38378 -0.222448 0.022900 0.173890 8.42420 2.82881 15.64564 0.090192 -0.169510 0.059804 10.97509 0.80427 1.79748 -0.588879 -0.905638 -0.019398 14.61588 15.42143 2.48134 0.311281 -0.723726 -0.040258 16.01678 8.66026 0.35976 0.341985 -0.070719 -0.007479 6.59324 15.08915 1.25677 -4.126873 0.060692 -1.096964 2.02026 15.47603 1.25585 1.867476 -0.785657 -1.091848 1.18856 16.55202 10.19871 0.022805 0.154789 -1.405862 4.85582 17.16006 2.58877 -0.205392 0.194974 0.730457 3.64815 12.31768 16.18412 0.720322 1.943883 0.121213 1.61553 8.33495 0.15162 0.956727 1.848388 -1.240002 14.40528 3.01528 8.37804 0.178962 -0.252523 0.026052 4.15328 12.92970 6.25575 0.090353 0.526466 -0.871035 7.53660 1.36338 12.02112 -1.290382 -1.280264 -2.093267 3.87311 0.68664 9.29999 2.138183 -1.227247 2.068669 9.24228 13.40607 6.67769 0.859044 0.277549 -0.209267 16.81197 12.96660 4.03638 -0.051320 -0.323464 0.106115 10.40078 6.23969 14.43373 0.005932 0.064678 0.097333 12.31532 5.71586 12.45694 -0.380094 -0.410404 0.642824 12.78960 10.33925 5.77061 -0.298610 0.014436 0.040602 11.25746 11.04712 7.25064 0.007750 0.006569 -0.103040 15.37732 5.51797 12.90355 -0.300425 0.440407 -0.104335 14.43753 2.80131 11.68933 0.054730 -0.421561 0.506024 4.76491 14.48547 12.39846 0.135107 -0.919695 -0.327735 5.80258 0.50173 13.10595 -0.110924 0.199754 0.737975 4.51187 8.37090 11.20642 -0.032638 -0.112027 -0.017682 6.25161 9.66538 12.04241 -0.045133 0.369592 0.066570 5.81041 11.73595 12.33018 0.582945 0.343738 0.384812 7.98709 11.54267 12.09125 1.233018 -1.092897 -0.031591 14.56752 16.77601 14.76225 0.092148 0.349582 0.130659 16.94575 5.83594 1.49238 -0.701808 -0.643581 0.189967 13.56679 17.04125 6.24811 -0.345664 -0.281913 -0.104772 15.28592 9.15552 12.18724 0.019818 0.241949 -0.922180 13.11687 11.19906 16.28584 0.354798 -0.600035 0.008400 9.41460 1.45832 0.20667 -0.666445 0.198608 -0.390001 11.94835 15.56669 12.07529 -0.551806 0.203714 -0.253825 4.24849 14.56267 1.28312 -0.494273 -1.191082 2.241961 10.06755 5.31775 10.60135 0.014180 0.223399 -0.030344 2.15046 10.65322 16.85934 -0.116806 -0.082934 0.258395 8.16104 12.81671 1.30556 -0.066924 -0.646347 -0.065067 5.62992 1.17685 10.78702 0.120818 -0.079289 -0.623827 ----------------------------------------------------------------------------------- total drift: -0.062993 -0.093494 0.036448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3170.2984401937 eV energy without entropy= -3170.1712040422 energy(sigma->0) = -3170.25602814 d Force = 0.8115451E+00[-0.192E+00, 0.181E+01] d Energy = 0.7825748E+00 0.290E-01 d Force = 0.3741603E+03[ 0.371E+03, 0.378E+03] d Ewald = 0.3740861E+03 0.742E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2991388E+01 (-0.5318779E+02) number of electron 1495.9999961 magnetization augmentation part 61.2349465 magnetization free energy = -0.317328982195E+04 energy without entropy= -0.317311974942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1191960E+01 (-0.1545782E+01) number of electron 1495.9999956 magnetization augmentation part 61.2862875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 0.5808 free energy = -0.317448178156E+04 energy without entropy= -0.317446733959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1091221E-01 (-0.1154433E+00) number of electron 1495.9999960 magnetization augmentation part 61.3294447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5148 0.7680 0.2616 free energy = -0.317449269377E+04 energy without entropy= -0.317447711839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2916589E+00 (-0.5842871E-01) number of electron 1495.9999961 magnetization augmentation part 61.2754922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5222 0.9263 0.3972 0.2430 free energy = -0.317420103490E+04 energy without entropy= -0.317403662539E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.2163279E-01 (-0.1654968E+00) number of electron 1495.9999955 magnetization augmentation part 61.2597429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 1.4306 0.8257 0.2407 0.1844 free energy = -0.317422266769E+04 energy without entropy= -0.317418769557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.6124763E-01 (-0.1066392E+00) number of electron 1495.9999959 magnetization augmentation part 61.2622497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 1.9054 0.9548 0.3110 0.2712 0.1696 free energy = -0.317416142006E+04 energy without entropy= -0.317409514614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 7) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1414234E-01 (-0.2002657E-01) number of electron 1495.9999958 magnetization augmentation part 61.2560467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 2.1288 0.9556 0.5193 0.1681 0.2466 0.2263 free energy = -0.317414727772E+04 energy without entropy= -0.317399523786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 8) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.2617897E-01 (-0.2191670E-01) number of electron 1495.9999958 magnetization augmentation part 61.2531291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 2.2471 0.8573 0.8573 0.3273 0.2351 0.2351 0.1669 free energy = -0.317412109876E+04 energy without entropy= -0.317394631153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 9) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.4953236E-02 (-0.2232179E-02) number of electron 1495.9999958 magnetization augmentation part 61.2615311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 2.2683 0.9488 0.9488 0.5196 0.3122 0.1667 0.2248 0.2248 free energy = -0.317411614552E+04 energy without entropy= -0.317397934998E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 10) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.9753527E-03 (-0.7049238E-03) number of electron 1495.9999958 magnetization augmentation part 61.2590244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.2796 1.1531 1.1531 0.7331 0.3174 0.2989 0.1667 0.2257 0.2257 free energy = -0.317411517017E+04 energy without entropy= -0.317397193673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 11) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2749961E-03 (-0.5078613E-03) number of electron 1495.9999958 magnetization augmentation part 61.2590087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 2.3011 1.3094 0.9544 0.9544 0.5440 0.3375 0.1667 0.2268 0.2268 0.2662 free energy = -0.317411489517E+04 energy without entropy= -0.317397366761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 12) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2535125E-03 (-0.1959268E-03) number of electron 1495.9999958 magnetization augmentation part 61.2591519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7415 2.3594 1.5386 1.0074 0.8276 0.8276 0.3619 0.3619 0.1667 0.2269 0.2269 0.2515 free energy = -0.317411464166E+04 energy without entropy= -0.317396870007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 13) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.5076226E-04 (-0.9374435E-04) number of electron 1495.9999958 magnetization augmentation part 61.2602947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 2.4342 1.6795 1.0189 1.0189 0.7959 0.6345 0.3291 0.3291 0.1667 0.2270 0.2270 0.2498 free energy = -0.317411459090E+04 energy without entropy= -0.317396862272E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 14) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.2802885E-04 (-0.3367569E-04) number of electron 1495.9999958 magnetization augmentation part 61.2597420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 2.5319 1.8041 1.0388 1.0388 0.8263 0.8263 0.4467 0.1667 0.3264 0.3264 0.2269 0.2269 0.2498 free energy = -0.317411456287E+04 energy without entropy= -0.317396859682E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 15) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.7454451E-05 (-0.7027313E-05) number of electron 1495.9999958 magnetization augmentation part 61.2597420 magnetization free energy = -0.317411455542E+04 energy without entropy= -0.317396889472E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4065 2 -54.3207 3 -54.5540 4 -53.8588 5 -53.8194 6 -54.2909 7 -56.7233 8 -56.6749 9 -56.0449 10 -53.9493 11 -54.7750 12 -53.8267 13 -53.8419 14 -53.8264 15 -54.1699 16 -55.0463 17 -55.0194 18 -55.5424 19 -54.6510 20 -54.4340 21 -54.4483 22 -54.1422 23 -55.6975 24 -55.4110 25 -53.8214 26 -53.7781 27 -53.9863 28 -54.0126 29 -54.3474 30 -54.5027 31 -54.5632 32 -54.0590 33 -54.7337 34 -54.4854 35 -55.8731 36 -55.2452 37 -54.0032 38 -53.7792 39 -53.8086 40 -53.5222 41 -53.8637 42 -53.2213 43 -53.6631 44 -54.6967 45 -54.7569 46 -54.6947 47 -54.4700 48 -54.4696 49 -54.8725 50 -56.9807 51 -56.6009 52 -57.7952 53 -54.2842 54 -54.0058 55 -54.1969 56 -53.8002 57 -53.6075 58 -53.9929 59 -54.7611 60 -54.6199 61 -55.3615 62 -54.2865 63 -54.1924 64 -54.3648 65 -54.2763 66 -55.6578 67 -55.2482 68 -53.8190 69 -53.8414 70 -53.8382 71 -53.8677 72 -54.0401 73 -54.2307 74 -53.5650 75 -53.0551 76 -53.0275 77 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0.132858 0.141468 -0.111818 0.79642 16.30511 12.35936 -0.074426 0.060716 -0.304017 0.25198 14.65103 11.70693 1.016850 -0.406175 0.289997 16.69063 15.33242 13.10992 0.445013 -0.116092 0.038096 8.41571 15.12185 11.89078 0.289257 0.029736 -0.300891 3.94958 14.69531 10.10010 -0.468067 0.015750 -0.729732 4.77971 12.94230 10.95842 0.401430 0.667751 0.821309 6.46130 10.68310 15.23159 -0.207983 -0.546990 -0.187681 5.95985 14.49462 13.95325 0.661065 -1.332510 0.392244 7.45211 15.43401 16.00498 -0.491522 -0.116602 0.058261 7.13857 10.92697 1.21449 0.027279 -0.060152 -0.243998 8.85081 14.76697 0.79855 0.192780 -0.131311 -0.153766 8.06514 11.35201 5.51210 0.268469 0.072478 -0.021587 7.62293 11.07063 3.14886 -0.022767 -0.092852 0.040771 9.16532 15.04645 2.49511 0.069313 -0.187293 0.045737 9.75831 15.22106 4.89834 0.022093 -0.181668 -0.247556 5.44897 11.27327 7.62111 0.571277 0.304221 0.394569 7.91666 11.19715 7.25466 -0.021535 0.363699 0.137932 7.62447 15.37501 6.52536 0.102425 -0.055033 0.030968 5.15639 15.39177 7.13543 -0.080523 0.257882 -0.376681 0.48995 14.72663 5.88198 1.011040 -0.538074 0.225219 2.53983 11.26672 6.20878 0.270679 0.192514 0.154177 0.74451 10.28201 4.95515 0.253706 0.317289 0.560623 0.87409 9.38181 1.57336 -0.115100 0.029109 0.009099 16.69358 10.36896 3.35356 -0.048972 -0.124281 0.201004 0.44530 14.30011 1.91231 -0.157531 0.005724 -0.038346 1.60065 13.31578 -0.05472 -0.264760 -0.196579 0.050328 2.72729 0.09703 7.24511 1.075268 0.359594 -1.015990 3.43877 16.34145 5.87701 0.432514 0.083289 -1.130168 4.03861 16.38273 7.61409 -0.243953 -0.430415 -0.213287 2.39780 12.06147 9.43765 -0.091013 -0.409825 0.452312 1.35141 13.31552 9.82008 -1.067557 -0.644630 0.863538 2.96889 13.37060 10.54717 -0.353896 -0.376158 0.117989 6.05527 3.93148 9.01800 0.036742 0.158162 -0.266186 5.63893 2.18301 10.55426 -0.223079 -0.172362 0.149489 0.10752 4.17202 17.02557 0.276477 -0.524671 -0.509820 16.03894 7.55595 2.87478 0.697245 0.762471 1.061883 0.13391 12.04145 13.99643 0.272770 0.320112 -0.499915 8.85586 16.66567 9.52812 0.250520 0.009844 -0.388423 14.46246 11.43071 12.17727 0.041953 -0.607141 -0.122387 15.94710 7.03590 11.15564 -2.379702 4.828337 -0.121320 13.54753 5.48219 5.85003 -0.129863 0.048828 0.043795 4.53164 4.97538 4.36990 -0.049254 0.230474 0.151184 8.40948 2.82258 15.63654 0.378425 -0.338440 0.256595 10.95193 0.78204 1.78109 -0.507954 -0.868714 -0.162120 14.61983 15.42113 2.47036 0.332181 -0.609446 -0.024992 16.02472 8.66565 0.34908 0.430933 -0.077984 -0.145805 6.56671 15.09844 1.23441 -0.709282 -0.204044 0.134631 2.03440 15.45173 1.24742 -0.257885 -0.307646 -0.116361 1.19517 16.54724 10.17852 0.286779 0.192489 -1.255325 4.84261 17.17119 2.59841 0.243124 0.065210 0.256441 3.65097 12.33339 16.18078 -0.610447 -1.315879 -0.250975 1.65035 8.33210 0.16129 0.194005 0.415546 -0.009130 14.40126 3.00862 8.38438 0.034759 0.066689 -0.007546 4.15764 12.92482 6.27979 -0.070090 0.335156 -1.083535 7.55347 1.37312 12.00313 -0.798069 -0.834345 -1.598045 3.85814 0.67536 9.34055 1.703537 -0.961261 1.489322 9.26174 13.42062 6.66794 0.507343 0.246440 -0.000324 16.80749 12.95944 4.02781 -0.085031 -0.302439 0.135170 10.38347 6.24145 14.44320 0.023519 0.044533 0.116561 12.29016 5.70721 12.47321 -0.325805 -0.292978 0.575785 12.77962 10.33171 5.76765 -0.317296 0.035494 0.051273 11.25157 11.04845 7.25150 -0.029322 -0.035182 -0.118899 15.36649 5.53119 12.89614 -0.080140 0.504098 -0.314896 14.46204 2.73656 11.69882 -0.037479 -0.218760 0.581197 4.78469 14.49202 12.39636 -0.114772 -0.724176 0.145096 5.81500 0.54895 13.11444 -0.056082 0.129702 0.894975 4.50431 8.35263 11.21332 0.049780 -0.106168 0.048001 6.24308 9.66534 12.05213 -0.219764 0.049057 0.139205 5.81681 11.75350 12.34600 0.732612 0.210852 0.307611 7.99771 11.53462 12.06799 1.002194 -0.827608 0.369198 14.57594 16.78262 14.77369 -0.027649 0.133929 0.249103 16.94474 5.82800 1.48483 -0.591300 -0.484518 0.302310 13.55621 17.03994 6.24841 -0.190470 -0.210018 -0.083688 15.28086 9.15779 12.17484 0.291680 0.178979 -0.518604 13.10074 11.19744 16.28478 0.390982 -0.383845 0.121889 9.39624 1.45206 0.19968 -0.282898 0.389905 -0.641638 11.93125 15.56362 12.06216 -0.579236 0.346052 -0.166973 4.23790 14.55665 1.27510 0.972879 -0.786831 1.817745 10.06266 5.32041 10.61078 0.142757 0.230283 -0.113082 2.15282 10.64169 16.86380 -0.027413 -0.268164 0.166226 8.17633 12.80021 1.29765 0.088421 -0.091551 -0.006561 5.65572 1.18408 10.75972 0.230998 -0.100368 -0.393489 ----------------------------------------------------------------------------------- total drift: 0.010608 -0.066073 0.008484 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3174.1145554157 eV energy without entropy= -3173.9688947162 energy(sigma->0) = -3174.06600185 d Force = 0.3780091E+01[ 0.248E+01, 0.508E+01] d Energy = 0.3816115E+01-0.360E-01 d Force = 0.3609876E+03[ 0.358E+03, 0.364E+03] d Ewald = 0.3610448E+03-0.572E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.816115 1 .order -3.780091 -5.077253 -2.482929 (g-gl).g = 0.224E+02 g.g = 0.240E+02 gl.gl = 0.250E+02 g(Force) = 0.240E+02 g(Stress)= 0.000E+00 ortho =-0.108E+01 gamma = 0.89620 trial = 0.22016 opt step = 0.40299 (harmonic = 0.43087) maximal distance =0.20298059 next E = -3175.166123 (d E = -4.86768) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4619872E+00 (-0.3684879E+02) number of electron 1495.9999887 magnetization augmentation part 61.2753233 magnetization free energy = -0.317457655007E+04 energy without entropy= -0.317439500291E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.8329538E+00 (-0.1046492E+01) number of electron 1495.9999890 magnetization augmentation part 61.3172664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5428 0.5428 free energy = -0.317540950382E+04 energy without entropy= -0.317537162020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.9154431E-02 (-0.5461095E-01) number of electron 1495.9999881 magnetization augmentation part 61.3519690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5085 0.7902 0.2268 free energy = -0.317540034939E+04 energy without entropy= -0.317533040984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1746450E+00 (-0.8461563E-01) number of electron 1495.9999889 magnetization augmentation part 61.3005168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5166 0.9903 0.3532 0.2062 free energy = -0.317522570437E+04 energy without entropy= -0.317504125859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.6188808E-02 (-0.1511533E+00) number of electron 1495.9999885 magnetization augmentation part 61.3002930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6724 1.4861 0.8159 0.2162 0.1715 free energy = -0.317521951556E+04 energy without entropy= -0.317515342897E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 6) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.9847049E-02 (-0.6990947E-01) number of electron 1495.9999887 magnetization augmentation part 61.3034879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 2.0047 0.9615 0.2727 0.2290 0.1551 free energy = -0.317520966851E+04 energy without entropy= -0.317511508483E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.4745156E-01 (-0.3195100E-01) number of electron 1495.9999887 magnetization augmentation part 61.2922785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.1546 0.9573 0.4703 0.2273 0.2149 0.1530 free energy = -0.317516221695E+04 energy without entropy= -0.317499236742E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 8) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.6407455E-02 (-0.1726701E-01) number of electron 1495.9999887 magnetization augmentation part 61.2904961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.2651 0.8891 0.8891 0.2720 0.2082 0.2082 0.1521 free energy = -0.317515580950E+04 energy without entropy= -0.317497795044E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.5568469E-02 (-0.2323050E-02) number of electron 1495.9999886 magnetization augmentation part 61.2972344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.2796 0.9617 0.9617 0.5267 0.2703 0.1519 0.2022 0.2022 free energy = -0.317515024103E+04 energy without entropy= -0.317499077694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4354790E-04 (-0.5599040E-03) number of electron 1495.9999887 magnetization augmentation part 61.2952905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.2832 1.1308 1.1308 0.7379 0.2713 0.2713 0.1519 0.2018 0.2018 free energy = -0.317515019748E+04 energy without entropy= -0.317498182826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 11) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.3244818E-03 (-0.3240277E-03) number of electron 1495.9999887 magnetization augmentation part 61.2964455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.2941 1.3287 1.0943 0.8377 0.4934 0.2743 0.1519 0.2013 0.2013 0.2354 free energy = -0.317514987300E+04 energy without entropy= -0.317498803121E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.2229084E-03 (-0.1422421E-03) number of electron 1495.9999887 magnetization augmentation part 61.2961282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 2.3567 1.5388 0.9970 0.8466 0.8466 0.4065 0.2757 0.1519 0.2013 0.2013 0.2256 free energy = -0.317514965009E+04 energy without entropy= -0.317498469771E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 13) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3826412E-04 (-0.5631791E-04) number of electron 1495.9999887 magnetization augmentation part 61.2969423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 2.4289 1.6338 1.0565 1.0565 0.8404 0.5121 0.3298 0.2788 0.1519 0.2014 0.2014 0.2246 free energy = -0.317514961183E+04 energy without entropy= -0.317498235796E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 14) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.4602276E-04 (-0.4243780E-04) number of electron 1495.9999887 magnetization augmentation part 61.2964585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 2.5440 1.7750 1.0448 1.0448 0.8568 0.8568 0.4417 0.2907 0.2907 0.1519 0.2014 0.2014 0.2241 free energy = -0.317514956580E+04 energy without entropy= -0.317498215940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 15) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) : 0.2821613E-04 (-0.8776947E-05) number of electron 1495.9999887 magnetization augmentation part 61.2965667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.5901 1.8539 1.0817 1.0817 0.8969 0.8969 0.5383 0.4384 0.1519 0.2885 0.2885 0.2014 0.2014 0.2237 free energy = -0.317514953759E+04 energy without entropy= -0.317498192882E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 16) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1603665E-04 (-0.3994338E-05) number of electron 1495.9999887 magnetization augmentation part 61.2965559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.6417 1.9377 1.1139 1.1139 1.1421 0.9425 0.7534 0.4758 0.3999 0.1519 0.2863 0.2863 0.2014 0.2014 0.2237 free energy = -0.317514952155E+04 energy without entropy= -0.317498152647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 17) --------------------------------------- eigenvalue-minimisations : 1701 total energy-change (2. order) : 0.2408332E-04 (-0.1232398E-05) number of electron 1495.9999887 magnetization augmentation part 61.2966196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 2.7411 2.1278 1.6188 1.1166 1.1166 0.8288 0.8288 0.6727 0.4626 0.3983 0.1519 0.2868 0.2868 0.2014 0.2014 0.2237 free energy = -0.317514949747E+04 energy without entropy= -0.317498061254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 18) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) : 0.2235750E-04 (-0.2655109E-05) number of electron 1495.9999887 magnetization augmentation part 61.2966408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 3.3005 2.4654 1.8123 1.0660 1.0660 1.0518 0.8288 0.8288 0.5383 0.4421 0.3819 0.1519 0.2870 0.2870 0.2014 0.2014 0.2237 free energy = -0.317514947511E+04 energy without entropy= -0.317498007858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 19) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) : 0.1717992E-04 (-0.3253172E-05) number of electron 1495.9999887 magnetization augmentation part 61.2966717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 4.1404 2.5260 1.8215 1.1751 1.1751 1.1288 0.8279 0.8279 0.7595 0.5561 0.4414 0.3831 0.1519 0.2869 0.2869 0.2014 0.2014 0.2237 free energy = -0.317514945793E+04 energy without entropy= -0.317497936890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 20) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3599707E-05 (-0.4909154E-05) number of electron 1495.9999887 magnetization augmentation part 61.2966717 magnetization free energy = -0.317514945433E+04 energy without entropy= -0.317497871436E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3845 2 -54.3202 3 -54.5531 4 -53.8409 5 -53.7979 6 -54.2786 7 -56.7168 8 -56.6587 9 -56.0457 10 -53.9627 11 -54.8237 12 -53.8056 13 -53.8444 14 -53.8239 15 -54.1502 16 -55.0216 17 -54.9949 18 -55.5300 19 -54.6366 20 -54.4267 21 -54.4352 22 -54.1434 23 -55.6855 24 -55.3976 25 -53.8012 26 -53.7726 27 -53.9593 28 -53.9950 29 -54.3383 30 -54.5352 31 -54.5346 32 -54.0122 33 -54.7338 34 -54.4655 35 -55.9014 36 -55.2753 37 -54.0251 38 -53.8041 39 -53.8517 40 -53.5569 41 -53.8614 42 -53.2414 43 -53.7012 44 -54.6695 45 -54.7341 46 -54.6821 47 -54.4459 48 -54.4494 49 -54.8547 50 -56.9446 51 -56.5925 52 -57.7774 53 -54.2493 54 -53.9664 55 -54.1612 56 -53.7662 57 -53.5682 58 -53.9535 59 -54.7354 60 -54.5895 61 -55.3422 62 -54.2692 63 -54.1765 64 -54.3550 65 -54.2644 66 -55.6428 67 -55.2527 68 -53.8263 69 -53.8456 70 -53.8482 71 -53.8757 72 -54.0477 73 -54.2355 74 -53.5591 75 -53.0573 76 -53.0158 77 -52.9222 78 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9.50747 3.65672 11.80368 -0.050928 0.112716 0.284093 13.83333 5.40809 8.08867 0.058146 0.092899 0.211635 11.87739 6.58803 9.23245 0.184610 -0.036371 0.143624 10.76163 2.82823 10.98247 0.171854 0.094838 -0.200729 12.77865 1.80305 10.13598 -0.022145 0.135452 -0.076828 13.57397 15.71373 9.07097 0.307734 0.337984 0.350126 12.81460 0.68278 8.45749 0.623092 -0.140337 0.282339 16.66549 2.50594 9.11271 -0.317259 -0.113580 0.081929 -0.41874 0.68915 10.72012 0.243578 0.138163 0.731694 -0.59621 13.09340 7.56684 0.581098 0.274455 -0.319821 1.49207 14.75982 10.63190 0.388147 -0.278635 -0.141230 3.11859 16.01758 9.14663 -0.446383 -1.800612 -0.919348 6.12465 15.15716 3.08391 -0.251401 0.049616 0.320869 5.62312 15.12291 5.45998 0.861843 0.188197 0.504194 1.94430 13.06672 4.74675 -0.036970 -0.486114 0.130142 2.39918 13.20044 2.30453 -0.270353 -0.200642 -0.293590 15.30943 12.80650 9.53907 -0.035315 0.171305 -0.163952 14.50548 13.51764 8.14325 0.203718 0.236452 0.068546 14.00712 13.94851 9.74586 0.262027 0.168632 -0.198888 0.78230 16.33993 12.35136 -0.171695 -0.168390 -0.355601 0.26158 14.66680 11.70597 1.135404 -0.674093 0.173765 16.70380 15.35271 13.11380 0.367089 -0.261442 0.309668 8.42757 15.11496 11.88868 0.096171 0.052765 -0.542640 3.95898 14.73444 10.09775 -0.777220 -0.116159 -0.709255 4.78889 12.94864 10.96745 0.333183 0.709529 0.807017 6.45639 10.67746 15.20843 -0.107281 -0.358563 -0.088014 5.93845 14.46371 13.99808 0.849080 -1.276229 0.345700 7.42751 15.42150 16.02415 -0.457965 -0.100381 0.030485 7.13777 10.92618 1.21560 0.056213 -0.026168 -0.303832 8.86762 14.75571 0.79404 0.268726 0.120733 -0.027146 8.07803 11.36016 5.51142 0.231352 0.005472 0.019032 7.61907 11.07117 3.15693 0.009750 -0.034476 0.039049 9.16772 15.04542 2.48459 0.083413 -0.183638 0.073723 9.76901 15.22954 4.88474 -0.008775 -0.264924 -0.255279 5.47471 11.26365 7.64451 0.543043 0.394883 0.343791 7.94513 11.20822 7.24254 0.026404 0.122797 0.178567 7.62918 15.37066 6.53618 0.167641 0.152265 -0.178629 5.15648 15.38623 7.13476 -0.044369 0.144240 -0.353519 0.49377 14.71931 5.86540 1.125072 -0.687300 0.322043 2.53647 11.28779 6.22580 0.318142 0.115861 0.162573 0.74498 10.28931 4.97089 0.310773 0.340917 0.596172 0.88141 9.37465 1.56466 -0.164344 0.049963 0.094185 16.68562 10.35524 3.34536 -0.005665 -0.085723 0.206271 0.43022 14.29282 1.90283 -0.158199 -0.091622 -0.040716 1.58335 13.30909 -0.06847 -0.228992 -0.196936 0.029417 2.73300 0.09059 7.21582 1.067881 0.900902 -1.004753 3.44348 16.31859 5.84590 0.339368 0.153258 -0.809606 4.04256 16.38532 7.58381 -0.293610 -0.524411 -0.175253 2.40916 12.04028 9.46575 -0.141400 -0.407070 0.454145 1.34804 13.30469 9.82958 -0.844616 -0.709762 0.863332 2.98679 13.35325 10.55822 -0.390118 -0.303654 0.093152 6.05877 3.93440 9.00307 0.087232 0.124730 -0.249105 5.63712 2.20268 10.57665 -0.226435 -0.474725 0.164543 0.11293 4.17571 17.01279 0.053747 -0.263508 -0.467374 16.01606 7.52780 2.87064 1.057694 1.848751 1.832563 0.13553 12.04656 13.99433 0.160523 0.395202 -0.449557 8.86881 16.66576 9.51075 0.377783 0.076181 -0.381819 14.46776 11.43805 12.17461 0.047180 -0.886821 -0.193758 15.98926 7.05822 11.13658 -2.432583 4.601916 -0.042112 13.54565 5.47910 5.86594 -0.197015 0.138186 -0.003476 4.52777 4.96978 4.35837 0.085401 0.399758 0.129220 8.39726 2.81741 15.62899 0.595619 -0.476289 0.403872 10.93270 0.76358 1.76747 -0.426854 -0.830743 -0.250626 14.62311 15.42087 2.46125 0.352948 -0.517284 -0.011098 16.03133 8.67013 0.34021 0.503046 -0.085253 -0.257197 6.54469 15.10616 1.21585 4.333422 -0.543674 1.892453 2.04615 15.43155 1.24042 -2.594126 0.176869 0.996926 1.20067 16.54326 10.16175 0.511919 0.244637 -1.116588 4.83163 0.00760 2.60641 0.652490 -0.045833 -0.185977 3.65331 12.34642 16.17801 -1.372436 -3.222070 -0.458309 1.67927 8.32973 0.16932 -0.535548 -1.106061 1.296032 14.39791 3.00310 8.38965 -0.097707 0.345419 -0.034688 4.16125 12.92076 6.29974 -0.208687 0.180636 -1.249046 7.56747 1.38121 11.98819 -0.326512 -0.387763 -1.122833 3.84571 0.66600 9.37423 1.226434 -0.696942 0.978938 9.27790 13.43271 6.65985 0.219955 0.216770 0.173696 16.80377 12.95349 4.02070 -0.113295 -0.284987 0.161096 10.36910 6.24290 14.45106 0.029137 0.026685 0.121180 12.26926 5.70004 12.48673 -0.270104 -0.214598 0.532561 12.77134 10.32545 5.76519 -0.334951 0.051737 0.060553 11.24667 11.04955 7.25221 -0.060345 -0.069480 -0.130562 15.35749 5.54218 12.88999 0.111690 0.548925 -0.484836 14.48239 2.68279 11.70670 -0.120208 -0.042410 0.619815 4.80111 14.49746 12.39461 -0.347768 -0.524765 0.608151 5.82531 0.58817 13.12150 -0.009981 0.071762 1.010191 4.49804 8.33747 11.21905 0.133403 -0.108611 0.105775 6.23600 9.66530 12.06020 -0.343145 -0.212735 0.199937 5.82212 11.76807 12.35913 0.850452 0.097252 0.247147 8.00652 11.52793 12.04867 0.818966 -0.620587 0.702465 14.58292 16.78811 14.78319 -0.131251 -0.048494 0.346145 16.94391 5.82141 1.47857 -0.491904 -0.351040 0.398324 13.54743 17.03886 6.24866 -0.063912 -0.149010 -0.064712 15.27665 9.15967 12.16455 0.525226 0.110043 -0.185420 13.08734 11.19610 16.28390 0.420228 -0.207017 0.224488 9.38098 1.44686 0.19388 0.064498 0.538494 -0.845921 11.91705 15.56107 12.05126 -0.585424 0.462576 -0.101158 4.22911 14.55166 1.26843 1.816485 -0.661944 1.661232 10.05861 5.32262 10.61860 0.251518 0.235523 -0.181256 2.15478 10.63212 16.86750 0.015702 -0.428449 0.116723 8.18903 12.78652 1.29108 0.225622 0.365888 0.052635 5.67713 1.19008 10.73705 0.265520 0.029762 -0.230869 ----------------------------------------------------------------------------------- total drift: 0.030760 -0.075540 -0.025624 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3175.1494543299 eV energy without entropy= -3174.9787143576 energy(sigma->0) = -3175.09254101 d Force = 0.1006538E+01[-0.488E-01, 0.206E+01] d Energy = 0.1034899E+01-0.284E-01 d Force = 0.2946981E+03[ 0.292E+03, 0.297E+03] d Ewald = 0.2947366E+03-0.385E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2482331E+01 (-0.5352129E+02) number of electron 1496.0000022 magnetization augmentation part 61.3577990 magnetization free energy = -0.317763178884E+04 energy without entropy= -0.317746430429E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1448036E+01 (-0.1551094E+01) number of electron 1496.0000018 magnetization augmentation part 61.3615044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5001 0.5001 free energy = -0.317907982447E+04 energy without entropy= -0.317899556179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1768232E+00 (-0.2034965E+00) number of electron 1496.0000025 magnetization augmentation part 61.3933474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4879 0.7389 0.2368 free energy = -0.317890300123E+04 energy without entropy= -0.317885659542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1840247E+00 (-0.1456371E+00) number of electron 1496.0000030 magnetization augmentation part 61.3632511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4959 0.9946 0.3080 0.1851 free energy = -0.317871897655E+04 energy without entropy= -0.317861672177E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 5) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1247424E+00 (-0.1173994E+00) number of electron 1496.0000020 magnetization augmentation part 61.3425830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.4241 0.9359 0.2354 0.1654 free energy = -0.317859423420E+04 energy without entropy= -0.317844742593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.1118163E+00 (-0.1634167E+00) number of electron 1496.0000029 magnetization augmentation part 61.3488332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9365 1.0163 0.2501 0.1951 0.1549 free energy = -0.317870605051E+04 energy without entropy= -0.317858683591E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.1627147E+00 (-0.1573108E+00) number of electron 1496.0000024 magnetization augmentation part 61.3543537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6750 2.0758 1.0091 0.3909 0.2494 0.1624 0.1624 free energy = -0.317854333582E+04 energy without entropy= -0.317842823347E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 8) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1152170E-01 (-0.1040692E-01) number of electron 1496.0000024 magnetization augmentation part 61.3412613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 2.2369 0.8970 0.8970 0.2506 0.1942 0.1942 0.1543 free energy = -0.317853181412E+04 energy without entropy= -0.317832811952E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4819537E-02 (-0.2658305E-02) number of electron 1496.0000025 magnetization augmentation part 61.3487767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6550 2.2609 0.9387 0.9387 0.3286 0.2618 0.1536 0.1787 0.1787 free energy = -0.317852699458E+04 energy without entropy= -0.317835297380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2528218E-02 (-0.1578816E-02) number of electron 1496.0000024 magnetization augmentation part 61.3463998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6875 2.2615 1.1220 1.1220 0.6990 0.2391 0.2391 0.1524 0.1764 0.1764 free energy = -0.317852446637E+04 energy without entropy= -0.317834830054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.5051574E-03 (-0.4968391E-03) number of electron 1496.0000024 magnetization augmentation part 61.3451662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 2.2520 1.2856 1.1602 0.8029 0.4207 0.2314 0.2314 0.1521 0.1750 0.1750 free energy = -0.317852396121E+04 energy without entropy= -0.317833243277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 12) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.4030793E-03 (-0.2861941E-03) number of electron 1496.0000024 magnetization augmentation part 61.3446132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.3270 1.4800 1.0656 0.8115 0.8115 0.3512 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852355813E+04 energy without entropy= -0.317833562996E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7048078E-04 (-0.1125910E-03) number of electron 1496.0000024 magnetization augmentation part 61.3456020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 2.4574 1.4778 1.1022 1.1022 0.9433 0.5392 0.3234 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852348765E+04 energy without entropy= -0.317833543876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 14) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.1973900E-04 (-0.2606521E-04) number of electron 1496.0000024 magnetization augmentation part 61.3461299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7676 2.5477 1.7819 1.1380 1.1380 0.8040 0.8040 0.4751 0.3243 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852350739E+04 energy without entropy= -0.317833804814E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 15) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2220173E-04 (-0.8137214E-05) number of electron 1496.0000024 magnetization augmentation part 61.3459819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 2.6004 1.9450 1.1012 1.1012 0.9113 0.9113 0.5557 0.4383 0.3247 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852352959E+04 energy without entropy= -0.317833672195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 16) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.1783819E-04 (-0.3539864E-05) number of electron 1496.0000024 magnetization augmentation part 61.3457149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 2.6588 1.9883 1.1619 1.1619 1.1301 0.8751 0.8751 0.4985 0.3845 0.3229 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852354743E+04 energy without entropy= -0.317833656079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 17) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.2783010E-04 (-0.2136851E-05) number of electron 1496.0000024 magnetization augmentation part 61.3457231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 2.7478 2.1589 1.5100 0.9423 0.9423 1.0201 0.9393 0.9393 0.4917 0.3807 0.3224 0.2318 0.2318 0.1521 0.1750 0.1750 free energy = -0.317852357526E+04 energy without entropy= -0.317833653089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 18) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2515251E-04 (-0.8635716E-06) number of electron 1496.0000024 magnetization augmentation part 61.3457402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 2.9126 2.3949 1.6438 1.2726 1.0662 1.0662 0.8454 0.8454 0.7187 0.4912 0.1521 0.1750 0.1750 0.2318 0.2318 0.3225 0.3797 free energy = -0.317852360041E+04 energy without entropy= -0.317833673114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 19) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.1509483E-04 (-0.5358204E-06) number of electron 1496.0000024 magnetization augmentation part 61.3457757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 3.2587 2.5102 1.6701 1.3730 1.1379 1.1379 0.8714 0.8714 0.7629 0.6380 0.4890 0.1521 0.1750 0.1750 0.2318 0.2318 0.3225 0.3798 free energy = -0.317852361551E+04 energy without entropy= -0.317833669587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 20) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) :-0.8852017E-05 (-0.3323185E-06) number of electron 1496.0000024 magnetization augmentation part 61.3457757 magnetization free energy = -0.317852362436E+04 energy without entropy= -0.317833673247E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4283 2 -54.3607 3 -54.5562 4 -53.8349 5 -53.7934 6 -54.2383 7 -56.7667 8 -56.6247 9 -56.0652 10 -53.9601 11 -54.8940 12 -53.8017 13 -53.8481 14 -53.8003 15 -54.1329 16 -55.0121 17 -54.9816 18 -55.5412 19 -54.6549 20 -54.4450 21 -54.4516 22 -54.1793 23 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0.342383 12.81866 0.68131 8.47435 0.434937 -0.176156 0.222366 16.66500 2.50326 9.10580 -0.301393 -0.097774 0.111868 -0.41735 0.69705 10.74343 0.223211 0.030711 0.324631 -0.59424 13.11981 7.53735 0.972714 0.405305 -0.150774 1.49806 14.75593 10.59924 0.541976 -0.356189 0.222078 3.11120 16.00099 9.09716 -0.233766 -1.807300 -0.745365 6.11546 15.16340 3.07903 -0.277965 -0.012034 0.192250 5.63696 15.11290 5.46385 0.420822 -0.184411 -0.091019 1.96614 13.04389 4.75828 0.070101 -0.412333 -0.037188 2.38621 13.19179 2.32135 -0.108770 -0.134900 -0.193355 15.30188 12.81255 9.53144 0.033030 0.194802 -0.196017 14.52338 13.55098 8.12963 0.215004 0.206172 0.142610 14.00200 13.95053 9.73736 0.351470 0.183630 -0.267925 0.76587 16.37314 12.33884 -0.210914 -0.178730 -0.396260 0.28538 14.67445 11.70714 0.924407 -0.093672 0.435464 16.72168 15.37003 13.12157 0.354836 -0.255667 0.312178 8.44079 15.10863 11.87983 -0.059570 0.067834 -0.632353 3.95887 14.77265 10.08657 -0.624437 -0.179214 -0.593807 4.80232 12.96385 10.98659 0.194240 0.518612 0.624101 6.45008 10.66730 15.18388 0.069327 -0.049017 0.023054 5.92729 14.41657 14.04779 0.439927 -0.856467 0.101062 7.39690 15.40758 16.04395 -0.432200 -0.159000 0.066090 7.13765 10.92505 1.21296 0.070954 -0.043021 -0.289033 8.88797 14.74581 0.78913 0.187190 -0.092641 -0.124148 8.09396 11.36849 5.51098 0.190793 -0.059511 0.069143 7.61527 11.07130 3.16559 0.048554 0.024001 0.029325 9.17118 15.04209 2.47483 0.103312 -0.052942 -0.024007 9.77975 15.23486 4.86780 0.030334 -0.186953 -0.204514 5.50751 11.25880 7.67249 0.296138 0.137775 0.213991 7.97431 11.22095 7.23247 0.029024 -0.024039 0.225549 7.63603 15.36813 6.54493 0.164757 0.220438 -0.249708 5.15603 15.38240 7.12970 0.022940 -0.082949 -0.310740 0.51158 14.70338 5.85259 0.989734 -0.693403 0.075907 2.53701 11.31059 6.24506 0.262368 0.137785 0.192155 0.74931 10.30093 4.99423 0.346067 0.259402 0.552710 0.88678 9.36801 1.55700 -0.149174 -0.041584 0.108270 16.67749 10.34027 3.33961 0.072400 -0.038693 0.164493 0.41298 14.28431 1.89272 -0.150976 -0.092187 -0.064110 1.56298 13.29987 -0.08203 -0.178468 -0.148029 -0.032209 2.75202 0.09522 7.17369 0.725400 1.974155 -0.789440 3.45245 16.29734 5.80435 0.026993 0.188368 0.102293 4.04292 16.38146 7.55095 -0.437652 -0.587398 -0.214845 2.41891 12.01376 9.49984 -0.131136 -0.117581 0.452551 1.33417 13.28493 9.84991 -0.024602 -0.908549 0.750553 3.00010 13.33190 10.57057 -0.317429 -0.150039 0.015227 6.06340 3.93890 8.98484 0.239012 -0.041613 -0.242656 5.63248 2.21674 10.60138 -0.203172 -0.601793 0.153465 0.11907 4.17618 16.99406 -0.120269 0.067070 -0.344717 16.00596 7.52217 2.88913 0.587658 -0.474846 0.027443 0.13916 12.05662 13.98664 -0.016830 0.449518 -0.262645 8.88660 16.66679 9.48841 0.308242 0.129185 -0.314336 14.47372 11.43452 12.16950 -0.139271 0.036306 0.211738 16.00186 7.13783 11.11674 1.475138 -1.707478 0.145194 13.54131 5.47768 5.88202 -0.183916 0.148493 -0.030129 4.52491 4.96905 4.34829 0.160248 0.338198 0.092800 8.39225 2.80627 15.62633 -0.647920 0.048276 -0.525426 10.90793 0.73458 1.75058 -0.272385 -0.661905 -0.579825 14.63080 15.41421 2.45188 0.313287 -0.084510 0.004555 16.04424 8.67361 0.32804 0.480438 -0.189048 -0.092513 6.57604 15.10724 1.22047 -1.302353 -0.015245 -0.309151 2.02592 15.41329 1.24567 -0.103977 -0.201079 -0.389743 1.21258 16.54227 10.13092 0.818547 -0.023716 -0.573379 4.82860 0.01639 2.61222 0.100369 -0.109319 0.204171 3.63868 12.31973 16.16953 -0.545685 -1.064995 -0.196794 1.70194 8.31364 0.19350 -0.259548 -0.527854 0.667978 14.39332 3.00178 8.39456 -0.163678 0.252046 0.054354 4.16234 12.91890 6.30450 0.511680 -0.014913 -0.530303 7.57762 1.38460 11.95914 0.816238 0.683105 0.065511 3.84830 0.64788 9.42048 -0.500552 0.029433 -0.330838 9.29700 13.44765 6.65381 -0.196171 0.147292 0.260882 16.79860 12.94394 4.01549 -0.188932 -0.157363 -0.007044 10.35490 6.24471 14.46054 0.028436 0.025547 0.130822 12.24473 5.69011 12.50701 -0.283530 -0.056428 0.439488 12.75879 10.31974 5.76345 -0.309892 0.061174 0.064993 11.24096 11.04981 7.25131 -0.052275 -0.085734 -0.109033 15.34976 5.56010 12.87775 0.365272 0.579702 -0.727574 14.50153 2.62778 11.72236 -0.148787 0.162156 0.568685 4.81345 14.49648 12.40037 -0.314306 -0.460370 0.544740 5.83564 0.62880 13.14116 0.014142 0.355850 0.743097 4.49333 8.32075 11.22616 0.156838 -0.097542 0.105196 6.22457 9.66264 12.07085 -0.384448 -0.282599 0.195088 5.83803 11.78404 12.37551 0.721943 -0.055882 0.113328 8.02560 11.51347 12.03779 0.429650 -0.123599 0.988829 14.58838 16.79308 14.79710 -0.118964 -0.254980 0.426766 16.93697 5.81038 1.47715 -0.473579 -0.259215 0.305437 13.53774 17.03591 6.24811 0.051291 0.079421 -0.025985 15.27890 9.16295 12.15182 0.847513 0.006400 0.409145 13.07898 11.19218 16.28579 0.174223 0.266597 -0.049808 9.36632 1.44825 0.17751 -0.155285 0.318017 -0.367783 11.89541 15.56421 12.03896 0.326345 0.313280 -0.159067 4.24269 14.53840 1.28225 1.031757 0.353591 -0.268849 10.05762 5.32777 10.62429 0.103154 0.091191 0.003057 2.15696 10.61711 16.87270 0.088065 -0.111543 0.069535 8.20469 12.77717 1.28507 0.172238 0.216602 0.291588 5.70213 1.19653 10.71122 0.130928 0.300945 -0.063551 ----------------------------------------------------------------------------------- total drift: -0.011233 0.013719 0.018534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3178.5236243574 eV energy without entropy= -3178.3367324712 energy(sigma->0) = -3178.46132706 d Force = 0.3260857E+01[ 0.952E+00, 0.557E+01] d Energy = 0.3374170E+01-0.113E+00 d Force = 0.3095352E+03[ 0.301E+03, 0.318E+03] d Ewald = 0.3097134E+03-0.178E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.374170 1 .order -3.260857 -5.570094 -0.951620 (g-gl).g = 0.173E+02 g.g = 0.219E+02 gl.gl = 0.240E+02 g(Force) = 0.219E+02 g(Stress)= 0.000E+00 ortho =-0.267E+00 gamma = 0.72171 trial = 0.25673 opt step = 0.30182 (harmonic = 0.30962) maximal distance =0.10910244 next E = -3178.607813 (d E = -3.45836) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5525127E-01 (-0.1663955E+01) number of electron 1496.0000049 magnetization augmentation part 61.3584509 magnetization free energy = -0.317857886677E+04 energy without entropy= -0.317839049478E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.4826818E-01 (-0.4446146E-01) number of electron 1496.0000048 magnetization augmentation part 61.3532380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3164 0.3164 free energy = -0.317862713495E+04 energy without entropy= -0.317844505566E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1421732E-01 (-0.5731147E-02) number of electron 1496.0000050 magnetization augmentation part 61.3625488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5286 0.8876 0.1695 free energy = -0.317861291763E+04 energy without entropy= -0.317842804584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1667933E-02 (-0.8740734E-02) number of electron 1496.0000049 magnetization augmentation part 61.3534340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4889 1.0772 0.2411 0.1484 free energy = -0.317861458556E+04 energy without entropy= -0.317843034727E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 5) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.7914082E-02 (-0.4510213E-02) number of electron 1496.0000049 magnetization augmentation part 61.3588281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7401 1.7060 0.9447 0.1821 0.1278 free energy = -0.317860667148E+04 energy without entropy= -0.317842334146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.5315007E-02 (-0.1745845E-02) number of electron 1496.0000051 magnetization augmentation part 61.3570409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 2.0433 0.9851 0.2002 0.1698 0.1254 free energy = -0.317861198649E+04 energy without entropy= -0.317841899647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 7) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.6330004E-02 (-0.1027298E-02) number of electron 1496.0000049 magnetization augmentation part 61.3573175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 2.1483 0.9722 0.3972 0.1888 0.1251 0.1556 free energy = -0.317860565648E+04 energy without entropy= -0.317841724610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1696792E-03 (-0.3432242E-03) number of electron 1496.0000049 magnetization augmentation part 61.3577152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6641 2.2626 0.8633 0.8633 0.2107 0.1775 0.1248 0.1463 free energy = -0.317860582616E+04 energy without entropy= -0.317841732935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 9) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1998103E-03 (-0.1282225E-03) number of electron 1496.0000049 magnetization augmentation part 61.3573045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 2.3123 0.9851 0.9851 0.3885 0.2029 0.1759 0.1247 0.1448 free energy = -0.317860562635E+04 energy without entropy= -0.317842003897E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5838332E-04 (-0.3370656E-04) number of electron 1496.0000049 magnetization augmentation part 61.3569762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 2.3158 1.1020 1.1020 0.6023 0.2880 0.2020 0.1749 0.1247 0.1446 free energy = -0.317860556797E+04 energy without entropy= -0.317841572447E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1069972E-04 (-0.1492583E-04) number of electron 1496.0000049 magnetization augmentation part 61.3576428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6685 2.3118 1.2350 1.2350 0.7257 0.3313 0.1247 0.1445 0.1743 0.2072 0.1957 free energy = -0.317860557867E+04 energy without entropy= -0.317841939011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 12) --------------------------------------- eigenvalue-minimisations : 1782 total energy-change (2. order) : 0.2952633E-04 (-0.1297870E-04) number of electron 1496.0000049 magnetization augmentation part 61.3571341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6827 2.3235 1.4704 1.1354 0.7161 0.7161 0.3203 0.1247 0.2048 0.1445 0.1726 0.1813 free energy = -0.317860554914E+04 energy without entropy= -0.317841722182E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 13) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.7404014E-06 (-0.2250934E-05) number of electron 1496.0000049 magnetization augmentation part 61.3571341 magnetization free energy = -0.317860554988E+04 energy without entropy= -0.317841739050E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4374 2 -54.3690 3 -54.5575 4 -53.8348 5 -53.7934 6 -54.2320 7 -56.7759 8 -56.6204 9 -56.0689 10 -53.9602 11 -54.9069 12 -53.8017 13 -53.8488 14 -53.7963 15 -54.1304 16 -55.0110 17 -54.9797 18 -55.5434 19 -54.6584 20 -54.4485 21 -54.4546 22 -54.1854 23 -55.7149 24 -55.4131 25 -53.8412 26 -53.8049 27 -53.9644 28 -54.0105 29 -54.3559 30 -54.5736 31 -54.4930 32 -53.9640 33 -54.7080 34 -54.4114 35 -55.8786 36 -55.2769 37 -54.0280 38 -53.8087 39 -53.8843 40 -53.5751 41 -53.8552 42 -53.2674 43 -53.7256 44 -54.6808 45 -54.7915 46 -54.7299 47 -54.4833 48 -54.4946 49 -54.9053 50 -57.0117 51 -57.0134 52 -57.7854 53 -54.2240 54 -53.9297 55 -54.1251 56 -53.7371 57 -53.5245 58 -53.9171 59 -54.7249 60 -54.5618 61 -55.3412 62 -54.2654 63 -54.1741 64 -54.3593 65 -54.2648 66 -55.6366 67 -55.2511 68 -53.8162 69 -53.8432 70 -53.8497 71 -53.8754 72 -54.0430 73 -54.2203 74 -53.5508 75 -53.0138 76 -53.0033 77 -52.9290 78 -54.9843 79 -55.1672 80 -53.7753 81 -53.7164 82 -53.9487 83 -53.7665 84 -53.4512 85 -53.4800 86 -55.0556 87 -54.1193 88 -54.1342 89 -53.4197 90 -54.5129 91 -54.0639 92 -54.1323 93 -56.8422 94 -56.7951 95 -56.4955 96 -54.6797 97 -53.9809 98 -53.9288 99 -54.1289 100 -54.4467 101 -54.2453 102 -54.4308 103 -55.0016 104 -55.3448 105 -54.3206 106 -54.1567 107 -54.4636 108 -54.3856 109 -55.8077 110 -56.0042 111 -55.3041 112 -55.2188 113 -54.5551 114 -54.1440 115 -55.1955 116 -54.6187 117 -54.0137 118 -54.0904 119 -53.5322 120 -54.0996 121 -54.5422 122 -54.7289 123 -53.3317 124 -53.4902 125 -53.4416 126 -53.7294 127 -53.2360 128 -53.3465 129 -54.9983 130 -54.5946 131 -54.4144 132 -54.4045 133 -54.4961 134 -54.3839 135 -54.5248 136 -56.5194 137 -56.9319 138 -55.9066 139 -54.6553 140 -53.9526 141 -54.2136 142 -55.0234 143 -54.0972 144 -54.3103 145 -54.8109 146 -54.6807 147 -55.5115 148 -54.1162 149 -54.3387 150 -54.0399 151 -53.9012 152 -54.5035 153 -55.0163 154 -53.9180 155 -53.8879 156 -53.6923 157 -53.5524 158 -54.0545 159 -54.0621 160 -54.0609 161 -53.3880 162 -53.3109 163 -53.0049 164 -55.4272 165 -55.4559 166 -54.0516 167 -53.9556 168 -54.2477 169 -54.0753 170 -52.9448 171 -53.3122 172 -55.2337 173 -54.4347 174 -54.5924 175 -54.3680 176 -54.1986 177 -54.2482 178 -54.5456 179 -56.8841 180 -56.7222 181 -57.3604 182 -53.7056 183 -53.5387 184 -53.4573 185 -53.3428 186 -53.3063 187 -53.2762 188 -54.0097 189 -53.8741 190 -54.6767 191 -53.9283 192 -53.7254 193 -53.7775 194 -53.6301 195 -55.0899 196 -54.9078 197 -54.0577 198 -53.9535 199 -53.4985 200 -53.9424 201 -54.8510 202 -54.1323 203 -54.0258 204 -54.2059 205 -54.5916 206 -53.4157 207 -54.2855 208 -55.6838 209 -54.0302 210 -53.8997 211 -53.9247 212 -53.7133 213 -53.3648 214 -53.3539 215 -54.8312 216 -53.4205 217 -54.5193 218 -54.8568 219 -54.0099 220 -55.7838 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2.38393 13.19027 2.32431 -0.078405 -0.123246 -0.175710 15.30055 12.81362 9.53010 0.044637 0.199757 -0.202021 14.52652 13.55683 8.12723 0.217299 0.200868 0.156783 14.00110 13.95089 9.73587 0.368001 0.186369 -0.280639 0.76298 16.37898 12.33664 -0.218105 -0.181017 -0.403547 0.28956 14.67579 11.70735 0.885335 0.004139 0.477035 16.72483 15.37307 13.12294 0.353922 -0.253494 0.309365 8.44311 15.10752 11.87828 -0.086858 0.070831 -0.648240 3.95885 14.77936 10.08461 -0.593023 -0.191287 -0.572194 4.80468 12.96652 10.98995 0.170296 0.485425 0.592051 6.44897 10.66551 15.17957 0.100774 0.003985 0.042981 5.92533 14.40829 14.05653 0.365351 -0.784569 0.061433 7.39152 15.40514 16.04743 -0.425962 -0.175082 0.069982 7.13763 10.92485 1.21250 0.073866 -0.045107 -0.287044 8.89155 14.74407 0.78827 0.172921 -0.128939 -0.140957 8.09676 11.36996 5.51090 0.183752 -0.070859 0.077916 7.61460 11.07132 3.16711 0.055643 0.034517 0.027558 9.17179 15.04151 2.47312 0.106732 -0.029559 -0.041716 9.78164 15.23580 4.86482 0.037256 -0.173064 -0.195706 5.51328 11.25795 7.67741 0.253459 0.091818 0.192347 7.97944 11.22319 7.23070 0.029075 -0.048143 0.233189 7.63724 15.36769 6.54647 0.164448 0.232462 -0.262345 5.15595 15.38173 7.12881 0.035038 -0.121822 -0.303492 0.51471 14.70058 5.85034 0.967330 -0.695103 0.031884 2.53710 11.31459 6.24845 0.252743 0.141345 0.197704 0.75007 10.30297 4.99832 0.351978 0.244590 0.545738 0.88773 9.36685 1.55566 -0.146315 -0.057755 0.110573 16.67606 10.33764 3.33860 0.086124 -0.030221 0.157087 0.40996 14.28281 1.89094 -0.149741 -0.092313 -0.068242 1.55940 13.29825 -0.08441 -0.169618 -0.139480 -0.043186 2.75536 0.09604 7.16629 0.652493 2.193429 -0.741720 3.45402 16.29360 5.79705 -0.029641 0.201729 0.256957 4.04299 16.38078 7.54518 -0.466860 -0.593825 -0.221320 2.42063 12.00910 9.50583 -0.129224 -0.065272 0.450179 1.33173 13.28146 9.85348 0.106994 -0.937878 0.731335 3.00244 13.32815 10.57274 -0.304094 -0.122545 0.001740 6.06421 3.93969 8.98164 0.265338 -0.070146 -0.241438 5.63167 2.21921 10.60573 -0.196177 -0.634819 0.151090 0.12015 4.17626 16.99077 -0.150055 0.123877 -0.322943 16.00419 7.52118 2.89238 0.517209 -0.819073 -0.247224 0.13980 12.05839 13.98528 -0.047987 0.459696 -0.229346 8.88973 16.66697 9.48448 0.293123 0.139230 -0.302556 14.47476 11.43389 12.16861 -0.173480 0.224742 0.294895 16.00407 7.15181 11.11326 2.715605 -3.575490 0.155611 13.54055 5.47743 5.88484 -0.181940 0.149813 -0.034772 4.52440 4.96892 4.34652 0.174905 0.328397 0.087871 8.39137 2.80431 15.62587 -0.894006 0.148360 -0.706788 10.90358 0.72949 1.74761 -0.242637 -0.633167 -0.634052 14.63215 15.41304 2.45023 0.307294 -0.010604 0.007769 16.04651 8.67422 0.32590 0.476484 -0.206245 -0.064128 6.58154 15.10743 1.22128 -1.987020 0.065708 -0.592034 2.02237 15.41008 1.24659 0.275170 -0.249535 -0.604354 1.21468 16.54209 10.12551 0.876235 -0.068951 -0.470890 4.82806 0.01794 2.61324 0.003300 -0.122907 0.270741 3.63611 12.31504 16.16804 -0.366447 -0.594766 -0.144808 1.70592 8.31081 0.19775 -0.214378 -0.430385 0.561042 14.39251 3.00154 8.39542 -0.173613 0.234565 0.069433 4.16253 12.91857 6.30533 0.628420 -0.059374 -0.400598 7.57941 1.38520 11.95404 1.050356 0.902465 0.302013 3.84876 0.64469 9.42861 -0.884366 0.178682 -0.598715 9.30035 13.45027 6.65275 -0.268712 0.134678 0.273670 16.79769 12.94226 4.01457 -0.202422 -0.134346 -0.038958 10.35241 6.24503 14.46220 0.028165 0.025623 0.133233 12.24043 5.68837 12.51058 -0.283287 -0.031797 0.427417 12.75659 10.31874 5.76314 -0.306265 0.063471 0.064620 11.23996 11.04986 7.25116 -0.052682 -0.087472 -0.106794 15.34840 5.56325 12.87560 0.411702 0.584684 -0.770670 14.50489 2.61811 11.72511 -0.154168 0.201406 0.556088 4.81561 14.49631 12.40138 -0.308926 -0.447253 0.534738 5.83746 0.63593 13.14461 0.017357 0.403818 0.694649 4.49250 8.31781 11.22741 0.160286 -0.095852 0.105229 6.22257 9.66217 12.07272 -0.390788 -0.294284 0.193843 5.84083 11.78684 12.37838 0.697431 -0.084098 0.088937 8.02896 11.51093 12.03588 0.364786 -0.041074 1.036226 14.58934 16.79395 14.79955 -0.118349 -0.291769 0.440751 16.93575 5.80845 1.47690 -0.466371 -0.246073 0.287019 13.53604 17.03539 6.24801 0.072001 0.120559 -0.019623 15.27929 9.16352 12.14958 0.900600 0.016092 0.538983 13.07750 11.19149 16.28612 0.130491 0.352782 -0.099280 9.36375 1.44850 0.17464 -0.187437 0.277776 -0.281069 11.89161 15.56476 12.03680 0.480769 0.284176 -0.166406 4.24508 14.53607 1.28468 0.892050 0.528971 -0.616821 10.05744 5.32868 10.62529 0.077081 0.066652 0.035271 2.15734 10.61447 16.87361 0.095548 -0.057053 0.064685 8.20744 12.77553 1.28402 0.162283 0.189880 0.333475 5.70652 1.19766 10.70669 0.103394 0.366376 -0.037531 ----------------------------------------------------------------------------------- total drift: -0.029632 0.011142 0.082336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3178.6055498813 eV energy without entropy= -3178.4173905039 energy(sigma->0) = -3178.54283009 d Force = 0.8090091E-01[-0.535E-02, 0.167E+00] d Energy = 0.8192552E-01-0.102E-02 d Force = 0.5254219E+02[ 0.523E+02, 0.528E+02] d Ewald = 0.5254334E+02-0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2179131E+01 (-0.2479038E+02) number of electron 1496.0000040 magnetization augmentation part 61.3873730 magnetization free energy = -0.318078468011E+04 energy without entropy= -0.318064608099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.8239319E+00 (-0.7647035E+00) number of electron 1496.0000041 magnetization augmentation part 61.3012794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2758 0.2758 free energy = -0.318160861205E+04 energy without entropy= -0.318150431702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3587849E+00 (-0.4719756E+00) number of electron 1496.0000042 magnetization augmentation part 61.3765413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5288 0.8832 0.1745 free energy = -0.318124982715E+04 energy without entropy= -0.318113860014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1762146E-01 (-0.2413674E-01) number of electron 1496.0000039 magnetization augmentation part 61.3655454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5225 0.9737 0.1746 0.4192 free energy = -0.318123220569E+04 energy without entropy= -0.318112614943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 5) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2227929E-01 (-0.5698468E-01) number of electron 1496.0000043 magnetization augmentation part 61.3574890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 1.8060 0.9884 0.1909 0.1628 free energy = -0.318120992640E+04 energy without entropy= -0.318102458005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 6) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.7406551E-02 (-0.1150089E-01) number of electron 1496.0000039 magnetization augmentation part 61.3579721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7243 2.0096 0.9955 0.2683 0.1893 0.1586 free energy = -0.318120251985E+04 energy without entropy= -0.318107525472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1377094E-01 (-0.1129468E-01) number of electron 1496.0000041 magnetization augmentation part 61.3412107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 2.1399 0.9851 0.5193 0.1932 0.1588 0.1417 free energy = -0.318118874891E+04 energy without entropy= -0.318101935048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1013053E-01 (-0.7401353E-02) number of electron 1496.0000040 magnetization augmentation part 61.3493720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 2.2170 0.8552 0.8552 0.2605 0.1876 0.1621 0.1316 free energy = -0.318117861838E+04 energy without entropy= -0.318099717950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 9) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.7825102E-03 (-0.1995641E-02) number of electron 1496.0000041 magnetization augmentation part 61.3514593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 2.2732 0.9617 0.9617 0.3696 0.1862 0.1825 0.1589 0.1287 free energy = -0.318117783587E+04 energy without entropy= -0.318101464171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2164485E-02 (-0.1085955E-02) number of electron 1496.0000041 magnetization augmentation part 61.3551682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 2.2965 1.0878 1.0878 0.6668 0.3182 0.1891 0.1686 0.1559 0.1275 free energy = -0.318117567138E+04 energy without entropy= -0.318101307146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 11) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.2850636E-03 (-0.2560525E-03) number of electron 1496.0000041 magnetization augmentation part 61.3548231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 2.3297 1.2266 1.2266 0.7294 0.3354 0.2327 0.1899 0.1668 0.1553 0.1273 free energy = -0.318117595644E+04 energy without entropy= -0.318101709363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5518155E-03 (-0.1024230E-03) number of electron 1496.0000041 magnetization augmentation part 61.3549619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.3536 1.2642 1.2642 0.6901 0.5595 0.3348 0.1275 0.1981 0.1548 0.1685 0.1842 free energy = -0.318117540463E+04 energy without entropy= -0.318101922699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3232879E-03 (-0.9195023E-06) number of electron 1496.0000041 magnetization augmentation part 61.3554948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6216 2.3523 1.2689 1.2689 0.6992 0.5654 0.3325 0.1979 0.1848 0.1682 0.1547 0.1274 0.1393 free energy = -0.318117508134E+04 energy without entropy= -0.318102498764E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 14) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.2295361E-03 ( 0.2277378E-04) number of electron 1496.0000041 magnetization augmentation part 61.3548905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 2.3857 0.8567 1.2613 1.2613 0.8069 0.8069 0.4245 0.3247 0.1274 0.1547 0.1678 0.1971 0.1858 free energy = -0.318117531088E+04 energy without entropy= -0.318102122778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 15) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.2447664E-03 ( 0.7240552E-05) number of electron 1496.0000041 magnetization augmentation part 61.3545268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.4285 1.1557 1.3885 1.1671 1.1671 0.8394 0.5476 0.3740 0.3225 0.1274 0.1547 0.1678 0.1971 0.1858 free energy = -0.318117555564E+04 energy without entropy= -0.318101199562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 16) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.1661620E-03 (-0.9845000E-05) number of electron 1496.0000041 magnetization augmentation part 61.3544905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7356 2.4489 1.2939 1.5610 1.0615 1.0615 0.9488 0.6310 0.5043 0.3682 0.3215 0.1971 0.1858 0.1274 0.1678 0.1547 free energy = -0.318117572181E+04 energy without entropy= -0.318100861405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 17) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.1143795E-03 (-0.4539366E-05) number of electron 1496.0000041 magnetization augmentation part 61.3544963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7786 2.4630 1.4050 1.4123 1.3077 1.0946 1.0946 0.8422 0.8422 0.4851 0.3575 0.3205 0.1274 0.1971 0.1858 0.1678 0.1547 free energy = -0.318117583619E+04 energy without entropy= -0.318100614339E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 18) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.1293802E-03 (-0.3966826E-05) number of electron 1496.0000041 magnetization augmentation part 61.3546902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.4627 1.4065 1.4062 1.3125 1.0976 1.0976 0.8424 0.8424 0.4850 0.3574 0.3205 0.1971 0.1858 0.1678 0.1547 0.1274 0.0118 free energy = -0.318117596557E+04 energy without entropy= -0.318100353906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 19) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.6119259E-04 (-0.6050497E-05) number of electron 1496.0000041 magnetization augmentation part 61.3548031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7851 2.4930 1.1429 1.1429 1.5744 1.2695 1.1542 1.1542 0.8309 0.8309 0.5283 0.4975 0.3600 0.3207 0.1274 0.1971 0.1858 0.1678 0.1547 free energy = -0.318117602676E+04 energy without entropy= -0.318100264142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 20) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.5368931E-04 (-0.2279607E-05) number of electron 1496.0000041 magnetization augmentation part 61.3546119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 1.9401 1.9401 2.5264 1.8404 1.5122 1.2537 1.2537 0.9697 0.7420 0.7420 0.5772 0.4878 0.3594 0.3207 0.1274 0.1971 0.1858 0.1547 0.1678 free energy = -0.318117597307E+04 energy without entropy= -0.318100389926E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 21) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.2279585E-03 (-0.1249968E-04) number of electron 1496.0000041 magnetization augmentation part 61.3544591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 3.0106 2.6173 1.7966 2.0834 1.5160 1.1271 1.1271 1.0112 0.7266 0.7266 0.6888 0.6888 0.4867 0.3594 0.3207 0.1274 0.1971 0.1858 0.1547 0.1678 free energy = -0.318117574511E+04 energy without entropy= -0.318101033086E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 22) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2837270E-03 ( 0.2834463E-04) number of electron 1496.0000041 magnetization augmentation part 61.3551023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 2.6106 1.9770 1.9770 2.0686 1.4484 1.1493 1.1493 0.9927 0.7639 0.7639 0.6989 0.6989 0.4952 0.4863 0.3594 0.3207 0.1274 0.1547 0.1678 0.1971 0.1858 free energy = -0.318117546138E+04 energy without entropy= -0.318101728555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 23) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.3032276E-03 ( 0.9367619E-04) number of electron 1496.0000041 magnetization augmentation part 61.3542041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 2.6396 2.1655 1.6717 1.6717 1.5086 1.2318 1.2187 0.9604 0.9604 0.9054 0.9054 0.6851 0.6851 0.4900 0.4531 0.3594 0.3207 0.1274 0.1547 0.1678 0.1971 0.1858 free energy = -0.318117576461E+04 energy without entropy= -0.318100884700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 24) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.2032554E-03 (-0.1747201E-04) number of electron 1496.0000041 magnetization augmentation part 61.3544195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 2.6600 2.0489 2.0489 1.6118 2.2437 1.3079 1.3079 1.0227 1.0227 1.0141 0.8532 0.7550 0.6524 0.6524 0.5650 0.4861 0.3594 0.3207 0.1274 0.1971 0.1858 0.1547 0.1678 free energy = -0.318117596787E+04 energy without entropy= -0.318100379465E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 25) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.2598820E-03 (-0.3063419E-04) number of electron 1496.0000041 magnetization augmentation part 61.3551156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 2.6715 2.1727 2.1727 1.6221 2.2421 1.3888 1.2205 1.0219 1.0219 0.9286 0.9286 0.6900 0.6900 0.7226 0.5381 0.5381 0.4838 0.3594 0.3207 0.1274 0.1547 0.1678 0.1971 0.1858 free energy = -0.318117622775E+04 energy without entropy= -0.318099998776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 26) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.1944377E-03 (-0.2116053E-04) number of electron 1496.0000041 magnetization augmentation part 61.3556843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.2066 2.2066 2.6710 2.2448 1.6242 1.3783 1.2339 1.0450 1.0450 0.9252 0.9252 0.7251 0.6129 0.6129 0.5009 0.5009 0.1274 0.1547 0.1678 0.1858 0.1971 0.4120 0.3593 0.3206 0.3186 free energy = -0.318117642219E+04 energy without entropy= -0.318099862953E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 27) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.3957216E-04 (-0.3135298E-05) number of electron 1496.0000041 magnetization augmentation part 61.3556704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 2.6704 2.2101 2.2101 2.2426 1.6246 1.3738 1.2390 1.0468 1.0468 0.9246 0.9246 0.7264 0.6176 0.6176 0.5038 0.5038 0.4715 0.3594 0.3207 0.1274 0.1971 0.1858 0.1547 0.1678 0.1412 0.1412 free energy = -0.318117646176E+04 energy without entropy= -0.318099844026E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 28) --------------------------------------- eigenvalue-minimisations : 1179 total energy-change (2. order) :-0.9321418E-05 (-0.1873797E-06) number of electron 1496.0000041 magnetization augmentation part 61.3556704 magnetization free energy = -0.318117647108E+04 energy without entropy= -0.318099839269E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4434 2 -54.3809 3 -54.5416 4 -53.8292 5 -53.8115 6 -54.2166 7 -56.8220 8 -56.6494 9 -56.0774 10 -53.9606 11 -54.9720 12 -53.8309 13 -53.8647 14 -53.7984 15 -54.1449 16 -55.0247 17 -54.9824 18 -55.5581 19 -54.6822 20 -54.4633 21 -54.4697 22 -54.2022 23 -55.7439 24 -55.4481 25 -53.8816 26 -53.8474 27 -53.9767 28 -54.0301 29 -54.3858 30 -54.6364 31 -54.5206 32 -53.9904 33 -54.7054 34 -54.4050 35 -55.8684 36 -55.2364 37 -53.9966 38 -53.7708 39 -53.8523 40 -53.5421 41 -53.8730 42 -53.3090 43 -53.7001 44 -54.7294 45 -54.8233 46 -54.7550 47 -54.5026 48 -54.5058 49 -54.9177 50 -57.0175 51 -56.8645 52 -57.7906 53 -54.2310 54 -53.9317 55 -54.1334 56 -53.7408 57 -53.5256 58 -53.9263 59 -54.7334 60 -54.5737 61 -55.3553 62 -54.2751 63 -54.1852 64 -54.3720 65 -54.2746 66 -55.6446 67 -55.2580 68 -53.8170 69 -53.8541 70 -53.8487 71 -53.8826 72 -54.0496 73 -54.2343 74 -53.5788 75 -53.0313 76 -53.0340 77 -52.9498 78 -55.0271 79 -55.1788 80 -53.7765 81 -53.7143 82 -53.9546 83 -53.7663 84 -53.4532 85 -53.4920 86 -55.0415 87 -54.1457 88 -54.1590 89 -53.4747 90 -54.5423 91 -54.0768 92 -54.1331 93 -56.7962 94 -56.7886 95 -56.4876 96 -54.6951 97 -53.9925 98 -53.9378 99 -54.1399 100 -54.4569 101 -54.2549 102 -54.4386 103 -55.0001 104 -55.3560 105 -54.3298 106 -54.1651 107 -54.4823 108 -54.4116 109 -55.8273 110 -56.0827 111 -55.4054 112 -55.3269 113 -54.6195 114 -54.2101 115 -55.2355 116 -54.6372 117 -54.0182 118 -54.0627 119 -53.5391 120 -54.0924 121 -54.5401 122 -54.7348 123 -53.3296 124 -53.4906 125 -53.4424 126 -53.7058 127 -53.2419 128 -53.3444 129 -55.0166 130 -54.6193 131 -54.4224 132 -54.4057 133 -54.5183 134 -54.3923 135 -54.5371 136 -56.5093 137 -56.9761 138 -55.9316 139 -54.6565 140 -53.9688 141 -54.2325 142 -55.0314 143 -54.1139 144 -54.3182 145 -54.8409 146 -54.7165 147 -55.5410 148 -54.1413 149 -54.3387 150 -54.0503 151 -53.9134 152 -54.5335 153 -54.9674 154 -53.8490 155 -53.8002 156 -53.6548 157 -53.4986 158 -54.0142 159 -54.0577 160 -54.0698 161 -53.4138 162 -53.3330 163 -53.0123 164 -55.4359 165 -55.4485 166 -54.0322 167 -53.9323 168 -54.2294 169 -54.0714 170 -52.9440 171 -53.3041 172 -55.2177 173 -54.4263 174 -54.5635 175 -54.3467 176 -54.1874 177 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-7.5686 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.1576 2.00000 2 -26.1459 2.00000 3 -26.1416 2.00000 4 -25.9139 2.00000 5 -25.5512 2.00000 6 -25.4594 2.00000 7 -25.2333 2.00000 8 -24.7247 2.00000 9 -24.6317 2.00000 10 -24.5687 2.00000 11 -23.9089 2.00000 12 -23.1710 2.00000 13 -22.8932 2.00000 14 -22.7555 2.00000 15 -22.5211 2.00000 16 -22.4560 2.00000 17 -22.3965 2.00000 18 -22.3246 2.00000 19 -22.2307 2.00000 20 -22.1952 2.00000 21 -22.1899 2.00000 22 -22.1583 2.00000 23 -22.0674 2.00000 24 -22.0153 2.00000 25 -21.6713 2.00000 26 -21.6623 2.00000 27 -21.6414 2.00000 28 -21.6182 2.00000 29 -21.5680 2.00000 30 -21.4274 2.00000 31 -21.3201 2.00000 32 -21.2253 2.00000 33 -21.2206 2.00000 34 -21.1302 2.00000 35 -20.7841 2.00000 36 -20.7110 2.00000 37 -20.6574 2.00000 38 -20.5476 2.00000 39 -20.2471 2.00000 40 -20.2049 2.00000 41 -19.6268 2.00000 42 -19.5994 2.00000 43 -19.5140 2.00000 44 -19.3820 2.00000 45 -19.3163 2.00000 46 -19.0461 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0.087502 0.204299 11.89754 6.60257 9.26123 0.139693 -0.001719 0.137462 10.74613 2.83384 10.97006 -0.034558 0.005487 0.005484 12.76732 1.80814 10.14885 -0.072985 0.068138 -0.019023 13.57571 15.72152 9.12188 0.195580 0.132479 0.275746 12.82673 0.67791 8.48923 0.187974 -0.177644 0.133740 16.66080 2.50010 9.10230 -0.287301 -0.076365 0.128569 -0.41352 0.70290 10.76354 0.209972 -0.088735 -0.163099 -0.57950 13.14433 7.51449 0.996724 0.384440 -0.094699 1.50968 14.74836 10.57934 0.546080 -0.218404 0.066341 3.10336 15.96586 9.05229 0.193483 -1.233353 -0.399336 6.10519 15.16760 3.07769 -0.294509 -0.053301 0.125403 5.65145 15.10252 5.46421 0.081646 -0.505634 -0.547036 1.98304 13.02230 4.76574 0.248048 -0.303951 -0.166991 2.37584 13.18396 2.33125 0.207777 0.002435 0.111324 15.29699 12.81949 9.52334 0.099480 0.180123 -0.185600 14.53909 13.57762 8.12180 0.225343 0.197632 0.153571 14.00302 13.95438 9.72763 0.289236 0.205670 -0.228982 0.75121 16.39480 12.32463 -0.100443 0.040145 -0.408664 0.31391 14.68002 11.71410 0.622503 0.496746 0.596825 16.73914 15.37928 13.13115 0.459722 -0.093712 -0.071008 8.44921 15.10497 11.86513 0.088240 0.085925 -0.356208 3.95119 14.79778 10.07117 -0.258018 -0.192018 -0.455453 4.81420 12.98106 11.00800 0.043832 0.191180 0.391570 6.44682 10.66001 15.16671 0.115035 0.002297 0.074126 5.92392 14.37248 14.08447 -0.297681 -0.374306 -0.155828 7.36934 15.39529 16.05915 -0.393481 -0.178727 0.126696 7.13851 10.92366 1.20738 0.080737 -0.076862 -0.245964 8.90489 14.73700 0.78378 0.121322 -0.242296 -0.195991 8.10782 11.37360 5.51166 0.189789 -0.049167 0.080333 7.61324 11.07183 3.17220 0.049705 -0.001312 -0.004756 9.17504 15.03932 2.46725 0.116815 0.005020 -0.090319 9.78799 15.23648 4.85306 0.094752 -0.039275 -0.150088 5.53445 11.25647 7.69516 0.094863 -0.170519 0.115121 7.99575 11.22953 7.22819 -0.073648 0.106182 0.272812 7.64309 15.36929 6.54789 0.085351 0.078939 -0.096916 5.15615 15.37808 7.12215 -0.000452 -0.063896 -0.300028 0.53684 14.68296 5.84375 0.710302 -0.548667 -0.305782 2.54063 11.32886 6.26151 0.154777 0.205767 0.216813 0.75694 10.31245 5.01807 0.333388 0.260340 0.527038 0.88879 9.36248 1.55289 -0.101243 -0.106346 0.073333 16.67272 10.32908 3.33747 0.113091 -0.021020 0.148929 0.39862 14.27697 1.88455 -0.154216 -0.117313 -0.077776 1.54610 13.29142 -0.09238 -0.162000 -0.158121 -0.042495 2.77411 0.12669 7.13377 0.540395 2.252981 -0.683118 3.45854 16.28457 5.77764 -0.183741 0.164747 0.421348 4.03720 16.37105 7.52439 -0.641967 -0.534566 -0.326910 2.42430 11.99378 9.53023 -0.088161 0.139250 0.323445 1.32552 13.25864 9.87396 0.269555 -0.918405 0.642255 3.00581 13.31492 10.57952 -0.389744 -0.062883 -0.313831 6.07014 3.94126 8.96859 0.253384 -0.094865 -0.251104 5.62662 2.21875 10.62117 -0.197733 -0.281954 0.101669 0.12159 4.17811 16.97639 0.250701 -0.295436 -0.428813 16.00531 7.50760 2.89931 0.325360 -0.552314 -0.132497 0.14116 12.06979 13.97814 -0.030910 0.364984 -0.168611 8.90321 16.66932 9.46840 0.058950 0.110466 -0.194289 14.47579 11.43484 12.16960 -0.166447 -0.136638 0.012413 16.04577 7.14947 11.10441 -0.165568 0.603935 0.010914 13.53585 5.47857 5.89318 -0.103409 0.068003 -0.031087 4.52508 4.97273 4.34214 0.192587 0.181954 0.060820 8.37717 2.80013 15.61536 -0.112717 0.066032 -0.316637 10.88693 0.70553 1.73025 -0.092211 -0.576730 -0.793455 14.64030 15.40926 2.44521 0.256079 0.246731 0.010145 16.05968 8.67348 0.31843 0.413673 -0.257202 0.122497 6.57320 15.10887 1.21621 -1.778771 0.038266 -0.558815 2.01485 15.39691 1.24171 0.522773 -0.308491 -0.623715 1.23242 16.54066 10.10263 0.836025 -0.110406 -0.051836 4.82645 0.02117 2.61988 -0.268047 -0.104673 0.489428 3.62342 12.29284 16.16154 0.654981 2.043458 0.113775 1.71556 8.29650 0.21816 0.284465 0.684112 -0.499454 14.38777 3.00383 8.39899 -0.069058 -0.147169 0.191260 4.17118 12.91679 6.30280 0.789050 -0.318325 -0.135104 7.59842 1.39862 11.94205 -0.283766 -0.286092 -0.668121 3.83883 0.63708 9.44620 0.311567 -0.233094 0.194098 9.30734 13.46015 6.65295 -0.352465 0.108946 0.144634 16.79227 12.93532 4.01122 -0.208917 -0.104733 -0.125177 10.34501 6.24634 14.46908 0.014790 0.061661 0.138397 12.22340 5.68253 12.52714 -0.259717 -0.023970 0.471419 12.74580 10.31644 5.76302 -0.264342 0.069557 0.042052 11.23617 11.04887 7.24930 -0.044896 -0.058281 -0.073879 15.34946 5.58054 12.85903 0.238570 0.553888 -0.581713 14.51336 2.59064 11.74080 -0.153038 0.290183 0.486327 4.81839 14.49004 12.41139 -0.096564 -0.478329 0.146574 5.84332 0.66330 13.16426 0.053958 0.674121 0.362701 4.49199 8.30745 11.23265 0.117108 -0.072528 0.032744 6.21132 9.65694 12.08103 -0.288715 -0.101539 0.110543 5.85847 11.79449 12.38847 0.422725 -0.184455 -0.008421 8.04406 11.50250 12.04322 0.171524 0.221806 0.983841 14.59080 16.79292 14.81280 -0.121700 -0.113478 0.351290 16.92598 5.79927 1.47980 -0.258791 -0.244289 0.208145 13.53167 17.03533 6.24746 -0.114171 0.103947 0.037140 15.29207 9.16552 12.14954 0.448551 0.144179 -0.240220 13.07461 11.19387 16.28588 -0.061642 0.419690 -0.274195 9.35334 1.45282 0.16210 -0.274136 0.124813 0.091244 11.88596 15.57012 12.02795 0.368309 0.130739 -0.099219 4.26394 14.53560 1.28432 -0.213732 0.354412 -0.517535 10.05789 5.33235 10.62885 -0.059476 0.019902 0.156270 2.15976 10.60554 16.87728 0.053274 0.154561 0.093931 8.21808 12.77286 1.28501 0.029586 -0.037627 0.235356 5.72150 1.20589 10.69209 0.095701 0.084813 0.094352 ----------------------------------------------------------------------------------- total drift: -0.022423 0.001473 0.078929 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3181.1764710793 eV energy without entropy= -3180.9983926913 energy(sigma->0) = -3181.11711162 d Force = 0.2574324E+01[ 0.159E+01, 0.356E+01] d Energy = 0.2570921E+01 0.340E-02 d Force = 0.2095223E+03[ 0.206E+03, 0.213E+03] d Ewald = 0.2095236E+03-0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -2.570921 1 .order -2.574324 -3.563516 -1.585131 (g-gl).g = 0.116E+02 g.g = 0.135E+02 gl.gl = 0.219E+02 g(Force) = 0.135E+02 g(Stress)= 0.000E+00 ortho =-0.119E+00 gamma = 0.52777 trial = 0.26574 opt step = 0.47867 (harmonic = 0.47867) maximal distance =0.08555667 next E = -3181.814897 (d E = -3.20935) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3884141E+00 (-0.1592517E+02) number of electron 1495.9999920 magnetization augmentation part 61.3828098 magnetization free energy = -0.318156487588E+04 energy without entropy= -0.318142514300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.5292137E+00 (-0.5097322E+00) number of electron 1495.9999917 magnetization augmentation part 61.3038929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2605 0.2605 free energy = -0.318209408956E+04 energy without entropy= -0.318194951367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.2339192E+00 (-0.3082225E+00) number of electron 1495.9999921 magnetization augmentation part 61.3720341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5269 0.8861 0.1677 free energy = -0.318186017039E+04 energy without entropy= -0.318176012273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.1356208E-01 (-0.1442351E-01) number of electron 1495.9999918 magnetization augmentation part 61.3682114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5282 0.9758 0.1680 0.4408 free energy = -0.318184660831E+04 energy without entropy= -0.318174941005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 5) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.4820485E-02 (-0.2724177E-01) number of electron 1495.9999922 magnetization augmentation part 61.3596510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 1.6541 0.9549 0.1806 0.1535 free energy = -0.318184178782E+04 energy without entropy= -0.318169940564E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 6) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1088550E-01 (-0.1986919E-01) number of electron 1495.9999919 magnetization augmentation part 61.3546172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 1.9520 0.9756 0.2372 0.1747 0.1472 free energy = -0.318183090232E+04 energy without entropy= -0.318174811235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 7) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) : 0.1373136E-01 (-0.2432315E-01) number of electron 1495.9999919 magnetization augmentation part 61.3342935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 2.0245 0.9772 0.3057 0.1818 0.1482 0.1315 free energy = -0.318181717096E+04 energy without entropy= -0.318171647662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 8) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1426047E-01 (-0.3101444E-02) number of electron 1495.9999920 magnetization augmentation part 61.3565529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 2.1556 0.8806 0.6996 0.3065 0.1790 0.1541 0.1285 free energy = -0.318180291049E+04 energy without entropy= -0.318169211838E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6849113E-02 (-0.2047464E-02) number of electron 1495.9999920 magnetization augmentation part 61.3099278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6042 2.1719 0.8870 0.8870 0.3612 0.1802 0.1545 0.1297 0.0621 free energy = -0.318180975960E+04 energy without entropy= -0.318166306403E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 10) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.9990588E-02 (-0.8224746E-03) number of electron 1495.9999920 magnetization augmentation part 61.3513931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 2.2161 1.0279 1.0279 0.4901 0.2474 0.1796 0.1537 0.1291 0.0784 free energy = -0.318179976901E+04 energy without entropy= -0.318169188099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 11) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.3590107E-02 (-0.6877595E-03) number of electron 1495.9999919 magnetization augmentation part 61.3411664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 2.2469 1.2375 1.2375 0.6630 0.3043 0.1903 0.1823 0.1534 0.1286 0.0733 free energy = -0.318180335912E+04 energy without entropy= -0.318168407712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 12) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1046672E-02 (-0.3328008E-03) number of electron 1495.9999920 magnetization augmentation part 61.3459098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6350 2.3130 1.2806 1.2806 0.7027 0.3903 0.3089 0.1808 0.1719 0.1533 0.1286 0.0739 free energy = -0.318180231245E+04 energy without entropy= -0.318169080062E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 13) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.3614518E-03 (-0.1996702E-03) number of electron 1495.9999920 magnetization augmentation part 61.3480362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 2.3599 1.2838 1.2838 0.8214 0.6041 0.3157 0.1954 0.1782 0.1287 0.1524 0.1626 0.0738 free energy = -0.318180267390E+04 energy without entropy= -0.318168803919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 14) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.2195429E-03 (-0.7690230E-04) number of electron 1495.9999920 magnetization augmentation part 61.3515219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 2.4849 1.6952 1.1107 1.1107 0.7433 0.4799 0.3133 0.1920 0.1788 0.1287 0.1517 0.1605 0.0739 free energy = -0.318180245436E+04 energy without entropy= -0.318169175724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 15) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.1590730E-03 (-0.1916898E-04) number of electron 1495.9999920 magnetization augmentation part 61.3517619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6961 2.5268 1.6644 1.2048 1.2048 0.7353 0.7353 0.4730 0.3149 0.1924 0.1789 0.1287 0.1518 0.1605 0.0739 free energy = -0.318180261343E+04 energy without entropy= -0.318169187647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 16) --------------------------------------- eigenvalue-minimisations : 1710 total energy-change (2. order) :-0.4195054E-04 (-0.4610066E-05) number of electron 1495.9999920 magnetization augmentation part 61.3529043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 2.5665 1.7189 1.3454 1.0831 1.0831 0.7693 0.5040 0.3951 0.3146 0.1925 0.1789 0.1287 0.1518 0.1605 0.0739 free energy = -0.318180265538E+04 energy without entropy= -0.318169233574E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 17) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.2572413E-04 (-0.2097771E-05) number of electron 1495.9999920 magnetization augmentation part 61.3534517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 2.7709 2.2029 1.3096 1.3096 1.2029 0.8069 0.7171 0.4848 0.3680 0.3149 0.1925 0.1789 0.1287 0.1518 0.1605 0.0739 free energy = -0.318180268111E+04 energy without entropy= -0.318169351081E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 18) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.2421395E-04 (-0.1322860E-05) number of electron 1495.9999920 magnetization augmentation part 61.3533743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7862 2.4541 2.4541 1.7790 1.1384 1.1384 0.8520 0.8520 0.6479 0.4819 0.3659 0.3148 0.1925 0.1789 0.1287 0.1518 0.1605 0.0739 free energy = -0.318180270532E+04 energy without entropy= -0.318169363363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 19) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.7551396E-05 (-0.5196956E-06) number of electron 1495.9999920 magnetization augmentation part 61.3533743 magnetization free energy = -0.318180271287E+04 energy without entropy= -0.318169354526E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4410 2 -54.3808 3 -54.5237 4 -53.8093 5 -53.7886 6 -54.2110 7 -56.8549 8 -56.6700 9 -56.0769 10 -53.9785 11 -55.0358 12 -53.8647 13 -53.8768 14 -53.8202 15 -54.1684 16 -55.0472 17 -54.9979 18 -55.5789 19 -54.7104 20 -54.4849 21 -54.4900 22 -54.2232 23 -55.7756 24 -55.4869 25 -53.9237 26 -53.8921 27 -53.9954 28 -54.0570 29 -54.4210 30 -54.7022 31 -54.5554 32 -54.0211 33 -54.7186 34 -54.4137 35 -55.8714 36 -55.2088 37 -53.9767 38 -53.7460 39 -53.8292 40 -53.5168 41 -53.8947 42 -53.3490 43 -53.6824 44 -54.7672 45 -54.8512 46 -54.7768 47 -54.5185 48 -54.5164 49 -54.9293 50 -57.0243 51 -56.7758 52 -57.7980 53 -54.2421 54 -53.9392 55 -54.1469 56 -53.7486 57 -53.5309 58 -53.9404 59 -54.7479 60 -54.5910 61 -55.3727 62 -54.2894 63 -54.1994 64 -54.3873 65 -54.2869 66 -55.6555 67 -55.2636 68 -53.8173 69 -53.8621 70 -53.8469 71 -53.8880 72 -54.0556 73 -54.2495 74 -53.6146 75 -53.0559 76 -53.0712 77 -52.9790 78 -55.0771 79 -55.1946 80 -53.7831 81 -53.7167 82 -53.9653 83 -53.7700 84 -53.4522 85 -53.5074 86 -55.0334 87 -54.1473 88 -54.1416 89 -53.4633 90 -54.5513 91 -54.0690 92 -54.1141 93 -56.7319 94 -56.7750 95 -56.4792 96 -54.7137 97 -53.9979 98 -53.9426 99 -54.1460 100 -54.4688 101 -54.2602 102 -54.4419 103 -54.9987 104 -55.3695 105 -54.3411 106 -54.1769 107 -54.5029 108 -54.4390 109 -55.8493 110 -56.1603 111 -55.5036 112 -55.4229 113 -54.6912 114 -54.2758 115 -55.2864 116 -54.6568 117 -54.0187 118 -54.0415 119 -53.5387 120 -54.0804 121 -54.5394 122 -54.7347 123 -53.3243 124 -53.4879 125 -53.4387 126 -53.6844 127 -53.2505 128 -53.3374 129 -55.0245 130 -54.6509 131 -54.4417 132 -54.4169 133 -54.5467 134 -54.4100 135 -54.5595 136 -56.5123 137 -57.0225 138 -55.9624 139 -54.6693 140 -53.9946 141 -54.2601 142 -55.0502 143 -54.1423 144 -54.3380 145 -54.8776 146 -54.7609 147 -55.5717 148 -54.1701 149 -54.3476 150 -54.0691 151 -53.9343 152 -54.5713 153 -54.9502 154 -53.8213 155 -53.7513 156 -53.6406 157 -53.4729 158 -54.0004 159 -54.0678 160 -54.0937 161 -53.4479 162 -53.3671 163 -53.0338 164 -55.4570 165 -55.4447 166 -54.0185 167 -53.9125 168 -54.2176 169 -54.0693 170 -52.9542 171 -53.3080 172 -55.2042 173 -54.4145 174 -54.5352 175 -54.3252 176 -54.1733 177 -54.2047 178 -54.4904 179 -57.0263 180 -56.5975 181 -57.3263 182 -53.6392 183 -53.4678 184 -53.3977 185 -53.2842 186 -53.2322 187 -53.2089 188 -53.9318 189 -53.7905 190 -54.6385 191 -53.8950 192 -53.6951 193 -53.7437 194 -53.6112 195 -55.0635 196 -54.9135 197 -54.0775 198 -53.9640 199 -53.5468 200 -53.9815 201 -54.8770 202 -54.1864 203 -54.0113 204 -54.1234 205 -54.5187 206 -53.3081 207 -54.1031 208 -55.6776 209 -53.9969 210 -53.8481 211 -53.8887 212 -53.7300 213 -53.3785 214 -53.4132 215 -54.8383 216 -53.4042 217 -54.6186 218 -54.9048 219 -54.1116 220 -55.7958 221 -55.4657 222 -56.3096 223 -55.4229 224 -58.3431 225 -54.8917 226 -54.4417 227 -54.3772 228 -54.5801 229 -54.4422 230 -53.9280 231 -54.9336 232 -54.6018 233 -55.3434 234 -54.2890 235 -54.1360 236 -54.3500 237 -54.3277 238 -55.5396 239 -55.5755 240 -54.5223 241 -54.9444 242 -54.8952 243 -54.7963 244 -56.1889 245 -53.9563 246 -54.8952 247 -54.1936 248 -54.8565 249 -54.3483 250 -54.7758 251 -55.2561 252 -53.9471 253 -53.6499 254 -53.9846 255 -54.0557 256 -52.7935 257 -52.7584 258 -55.0443 259 -37.4880 260 -37.6187 261 -35.8401 262 -37.3828 263 -36.7670 264 -37.1683 265 -38.3567 266 -38.2525 267 -37.8442 268 -38.1042 269 -38.0377 270 -37.6061 271 -37.5212 272 -37.3517 273 -37.5231 274 -37.3010 275 -37.5310 276 -37.1816 277 -37.3423 278 -36.9502 279 -37.5320 280 -37.1699 281 -36.8075 282 -37.4509 283 -37.5365 284 -37.3331 285 -36.9980 286 -37.5464 287 -37.0288 288 -37.8711 289 -37.6314 290 -37.4306 291 -36.9913 292 -37.0868 293 -36.8984 294 -37.9966 295 -38.1618 296 -37.6288 297 -37.7628 298 -37.8221 299 -37.5542 300 -37.2656 301 -37.2371 302 -37.4209 303 -37.2468 304 -36.8911 305 -36.6943 306 -36.7875 307 -36.9430 308 -37.1965 309 -37.2359 310 -36.8411 311 -36.8954 312 -36.6999 313 -36.8267 314 -37.0043 315 -37.0180 316 -36.8725 317 -34.9995 318 -37.7608 319 -37.6156 320 -37.2655 321 -37.1855 322 -37.6015 323 -37.9752 324 -38.3503 325 -37.4402 326 -37.4622 327 -38.0007 328 -38.0618 329 -38.8118 330 -38.5713 331 -37.8994 332 -37.5903 333 -37.1219 334 -37.3635 335 -37.0635 336 -37.1548 337 -36.8732 338 -36.8997 339 -36.7652 340 -36.7813 341 -37.1029 342 -36.9021 343 -36.7947 344 -36.8485 345 -36.7871 346 -37.8993 347 -38.0002 348 -37.3867 349 -37.1765 350 -37.8715 351 -38.1114 352 -37.9531 353 -38.3259 354 -37.6520 355 -37.7372 356 -37.5543 357 -37.2628 358 -37.6515 359 -36.8713 360 -36.8041 361 -36.8721 362 -36.9886 363 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11.93543 -0.180748 -0.114328 0.086972 0.02485 0.38745 5.79358 0.020178 0.264681 0.108544 16.91196 16.11836 7.71902 0.304774 0.749451 -0.056567 1.89206 1.85197 10.16396 -0.184971 -0.059640 -0.017046 2.40679 3.11920 8.15652 -0.028694 -0.212382 -0.025028 4.46088 2.44338 4.39014 0.115951 -0.468683 0.145242 1.09900 16.80867 4.77442 -0.255907 0.274918 -0.161300 2.73683 15.83267 3.07288 -0.022381 -0.283091 0.216297 6.98616 1.81172 16.48339 0.096042 0.258116 -0.021982 4.89547 1.36268 0.59068 -0.309150 0.167369 -0.193287 7.12350 17.06951 3.90245 0.141893 -0.037842 0.104705 9.29707 0.37633 2.67913 -0.078572 0.116532 0.096144 2.51146 4.41571 5.05193 -0.087117 -0.080928 -0.127145 3.27887 3.67637 6.45927 -0.153846 0.054268 -0.062976 1.59395 4.32175 6.53596 0.200707 0.146075 0.094199 0.08805 1.68101 4.30289 -0.079662 0.045645 -0.077575 0.76966 3.17342 3.66624 0.178615 0.122869 -0.071531 16.94158 3.21820 5.14012 -0.144761 0.206205 -0.092991 5.17411 10.77272 13.87403 0.013933 -0.127552 0.005577 1.89625 7.11304 14.76638 0.205598 -0.083786 0.036576 3.55279 6.96823 12.83127 -0.071172 -0.178417 0.135459 7.59558 8.63094 10.73589 -0.159622 0.055628 0.089437 5.32722 6.06147 13.40629 -0.010309 -0.056187 0.143065 7.03994 4.20922 13.12443 -0.069097 -0.107372 0.223698 10.05798 7.24760 9.65495 0.014013 0.159844 -0.155390 9.50532 3.66236 11.84653 0.075645 -0.040951 0.257212 13.85541 5.41583 8.13710 0.061522 0.086393 0.195511 11.90373 6.60603 9.26958 0.128302 0.023628 0.130689 10.74273 2.83574 10.96621 -0.127120 -0.043776 0.089525 12.76401 1.81022 10.15180 -0.082234 0.033475 0.002371 13.57858 15.72587 9.13721 0.070141 -0.038037 0.225093 12.83263 0.67540 8.49878 0.011586 -0.172863 0.069760 16.65751 2.49794 9.10048 -0.279442 -0.062019 0.137975 -0.41064 0.70648 10.77637 0.208949 -0.165894 -0.476266 -0.56797 13.16026 7.50033 0.962518 0.349413 -0.072098 1.51815 14.74285 10.56800 0.527223 -0.103640 -0.104690 3.09813 15.94006 9.02330 0.580573 -0.721868 -0.117868 6.09826 15.17009 3.07730 -0.306349 -0.079385 0.090508 5.66111 15.09561 5.46395 -0.111079 -0.698422 -0.813061 1.99351 13.00822 4.77009 0.370863 -0.227960 -0.246330 2.36936 13.17891 2.33681 0.419489 0.095055 0.324177 15.29414 12.82419 9.51793 0.142781 0.166429 -0.173787 14.54915 13.59428 8.11745 0.233918 0.195661 0.153815 14.00456 13.95718 9.72103 0.226868 0.221032 -0.189840 0.74178 16.40748 12.31501 -0.003166 0.220049 -0.412165 0.33342 14.68340 11.71952 0.403042 0.871874 0.666541 16.75060 15.38426 13.13773 0.528808 0.040127 -0.373716 8.45411 15.10293 11.85460 0.231246 0.097121 -0.133319 3.94505 14.81254 10.06040 0.003467 -0.196732 -0.357311 4.82183 12.99270 11.02246 -0.061586 -0.044809 0.238240 6.44510 10.65561 15.15640 0.128123 0.002368 0.098628 5.92278 14.34379 14.10687 -0.893909 -0.054979 -0.327961 7.35156 15.38739 16.06854 -0.356795 -0.206688 0.159415 7.13922 10.92270 1.20328 0.087091 -0.099862 -0.215289 8.91558 14.73134 0.78018 0.081397 -0.331256 -0.238956 8.11668 11.37652 5.51226 0.194999 -0.032119 0.082047 7.61215 11.07223 3.17627 0.045140 -0.029965 -0.029782 9.17766 15.03756 2.46255 0.124973 0.033317 -0.129264 9.79307 15.23703 4.84364 0.142025 0.070518 -0.112669 5.55141 11.25529 7.70938 -0.029251 -0.387144 0.057679 8.00882 11.23461 7.22618 -0.155423 0.226993 0.306904 7.64778 15.37057 6.54902 0.024541 -0.038875 0.029155 5.15631 15.37515 7.11682 -0.026116 -0.018635 -0.297777 0.55457 14.66885 5.83846 0.516626 -0.438869 -0.582774 2.54347 11.34029 6.27197 0.078499 0.258789 0.233276 0.76245 10.32005 5.03389 0.317241 0.272889 0.516413 0.88964 9.35898 1.55068 -0.064631 -0.146708 0.043110 16.67004 10.32222 3.33657 0.134623 -0.013142 0.142204 0.38954 14.27230 1.87942 -0.158208 -0.138068 -0.084871 1.53544 13.28595 -0.09876 -0.155144 -0.174010 -0.041491 2.78914 0.15125 7.10771 0.439777 2.301519 -0.622616 3.46216 16.27734 5.76209 -0.309108 0.151019 0.568411 4.03257 16.36326 7.50774 -0.790761 -0.467661 -0.411014 2.42724 11.98150 9.54978 -0.057775 0.320855 0.215430 1.32055 13.24036 9.89037 0.413329 -0.898903 0.561839 3.00851 13.30432 10.58494 -0.452269 -0.009726 -0.556514 6.07490 3.94251 8.95813 0.244453 -0.114917 -0.258029 5.62257 2.21839 10.63355 -0.205304 -0.016564 0.076490 0.12274 4.17958 16.96487 0.588738 -0.658397 -0.523930 16.00620 7.49672 2.90486 0.179490 -0.331197 -0.027522 0.14226 12.07891 13.97242 -0.014593 0.291523 -0.125946 8.91401 16.67120 9.45551 -0.127298 0.090583 -0.107350 14.47662 11.43560 12.17039 -0.169497 -0.411948 -0.210536 16.07917 7.14759 11.09732 -1.780383 2.800405 -0.118656 13.53208 5.47949 5.89986 -0.037496 -0.001474 -0.026575 4.52562 4.97579 4.33863 0.215155 0.068291 0.042121 8.36580 2.79678 15.60693 0.471677 0.018024 -0.023698 10.87360 0.68634 1.71634 0.037087 -0.550929 -0.899073 14.64682 15.40624 2.44119 0.215074 0.453938 0.013654 16.07023 8.67289 0.31244 0.368817 -0.296043 0.277391 6.56651 15.11002 1.21215 -1.608126 0.018332 -0.532934 2.00882 15.38635 1.23780 0.722374 -0.349849 -0.638573 1.24663 16.53952 10.08430 0.808415 -0.135629 0.292724 4.82515 0.02376 2.62520 -0.486091 -0.094620 0.658923 3.61325 12.27505 16.15634 1.690736 4.771567 0.353479 1.72328 8.28503 0.23451 0.611840 1.432941 -1.232491 14.38397 3.00566 8.40186 0.021739 -0.448829 0.280193 4.17810 12.91536 6.30076 0.912846 -0.532113 0.091162 7.61365 1.40937 11.93243 -1.168851 -1.056061 -1.266481 3.83088 0.63099 9.46030 1.159333 -0.493847 0.714791 9.31294 13.46807 6.65311 -0.422450 0.087790 0.043095 16.78793 12.92975 4.00854 -0.213704 -0.078173 -0.200708 10.33908 6.24740 14.47459 0.117626 -0.012622 0.241902 12.20975 5.67786 12.54041 -0.197185 -0.048827 0.513120 12.73717 10.31459 5.76292 -0.230836 0.075873 0.023437 11.23313 11.04809 7.24781 -0.039206 -0.033606 -0.047466 15.35030 5.59439 12.84576 0.101646 0.528943 -0.435144 14.52016 2.56863 11.75336 -0.151300 0.370578 0.430311 4.82062 14.48501 12.41940 0.052174 -0.475258 -0.118795 5.84802 0.68524 13.18000 0.084093 0.876933 0.106173 4.49157 8.29915 11.23684 0.075170 -0.053867 -0.030719 6.20230 9.65275 12.08769 -0.202793 0.062717 0.041785 5.87260 11.80062 12.39655 0.201406 -0.268855 -0.085107 8.05615 11.49575 12.04910 0.022469 0.425396 0.938741 14.59197 16.79210 14.82342 -0.126733 0.025292 0.280654 16.91815 5.79191 1.48213 -0.077079 -0.244994 0.148633 13.52816 17.03527 6.24702 -0.263450 0.092084 0.083340 15.30230 9.16711 12.14950 0.076570 0.282277 -0.853573 13.07228 11.19577 16.28568 -0.215226 0.467418 -0.413697 9.34500 1.45629 0.15205 -0.314038 -0.018546 0.398423 11.88142 15.57442 12.02086 0.291016 0.009977 -0.049250 4.27905 14.53523 1.28404 -1.149612 0.164487 -0.405661 10.05824 5.33529 10.63170 -0.164984 -0.026321 0.253198 2.16169 10.59838 16.88022 0.002496 0.329736 0.134983 8.22660 12.77072 1.28581 -0.081059 -0.224070 0.155060 5.73350 1.21247 10.68040 0.044610 -0.079589 0.159443 ----------------------------------------------------------------------------------- total drift: -0.042600 -0.016943 0.051279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3181.8027128710 eV energy without entropy= -3181.6935452642 energy(sigma->0) = -3181.76632367 d Force = 0.6380687E+00[ 0.609E-02, 0.127E+01] d Energy = 0.6262418E+00 0.118E-01 d Force = 0.1632464E+03[ 0.161E+03, 0.165E+03] d Ewald = 0.1632492E+03-0.280E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1637582E+01 (-0.2550737E+02) number of electron 1495.9999833 magnetization augmentation part 61.4099112 magnetization free energy = -0.318344028737E+04 energy without entropy= -0.318335451115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.7268052E+00 (-0.7282094E+00) number of electron 1495.9999832 magnetization augmentation part 61.1270729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1075 0.1075 free energy = -0.318416709258E+04 energy without entropy= -0.318388934538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1975947E+00 (-0.3434395E+00) number of electron 1495.9999834 magnetization augmentation part 61.4166514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3804 0.6710 0.0897 free energy = -0.318396949785E+04 energy without entropy= -0.318377368314E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 2673 total energy-change (2. order) :-0.7458392E-01 (-0.9167052E-01) number of electron 1495.9999834 magnetization augmentation part 61.4104465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3968 0.8932 0.0991 0.1982 free energy = -0.318404408177E+04 energy without entropy= -0.318403637327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.9547941E-01 (-0.7247056E-01) number of electron 1495.9999835 magnetization augmentation part 61.4257427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4780 1.0837 0.5899 0.1016 0.1365 free energy = -0.318394860237E+04 energy without entropy= -0.318386804009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 6) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) : 0.2664212E-02 (-0.3327003E-01) number of electron 1495.9999833 magnetization augmentation part 61.3833640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.9419 0.9370 0.1990 0.1011 0.1337 free energy = -0.318394593815E+04 energy without entropy= -0.318371105259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 7) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2486556E-01 (-0.3527594E-01) number of electron 1495.9999833 magnetization augmentation part 61.4058830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6450 2.1398 0.9544 0.3579 0.1834 0.1011 0.1332 free energy = -0.318392107259E+04 energy without entropy= -0.318378372582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1623424E-01 (-0.1034609E-01) number of electron 1495.9999835 magnetization augmentation part 61.4018179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6277 2.2048 0.9319 0.5854 0.1011 0.1330 0.1902 0.2478 free energy = -0.318390483835E+04 energy without entropy= -0.318375946406E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1126435E-02 (-0.2568069E-02) number of electron 1495.9999834 magnetization augmentation part 61.3978643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6299 2.2696 0.9160 0.9160 0.3246 0.1011 0.1331 0.1991 0.1797 free energy = -0.318390371192E+04 energy without entropy= -0.318374292151E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1879914E-02 (-0.5295396E-03) number of electron 1495.9999835 magnetization augmentation part 61.4000665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6175 2.2857 0.9856 0.9856 0.4153 0.2809 0.1011 0.1330 0.1949 0.1753 free energy = -0.318390183200E+04 energy without entropy= -0.318373749194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 11) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.2075728E-03 (-0.2298135E-03) number of electron 1495.9999834 magnetization augmentation part 61.3986791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.3093 1.1888 1.1888 0.7188 0.3228 0.1011 0.1330 0.2056 0.1806 0.1542 free energy = -0.318390162443E+04 energy without entropy= -0.318373746994E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 12) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.4432469E-03 (-0.1253080E-03) number of electron 1495.9999834 magnetization augmentation part 61.3991645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 2.3295 1.2614 1.2614 0.7646 0.3571 0.3152 0.1011 0.1985 0.1827 0.1330 0.1528 free energy = -0.318390118118E+04 energy without entropy= -0.318373348241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 13) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.6151869E-04 (-0.1039985E-03) number of electron 1495.9999834 magnetization augmentation part 61.3988967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 2.3782 1.5412 1.1281 0.8436 0.6068 0.3249 0.1011 0.2041 0.1330 0.1842 0.1650 0.1484 free energy = -0.318390111966E+04 energy without entropy= -0.318373563420E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3098847E-03 (-0.5484431E-04) number of electron 1495.9999834 magnetization augmentation part 61.3994104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6797 2.4946 1.4365 1.4365 0.9848 0.7712 0.4641 0.3207 0.1011 0.2028 0.1831 0.1330 0.1621 0.1451 free energy = -0.318390080978E+04 energy without entropy= -0.318373653575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 15) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.2631260E-03 ( 0.4750089E-07) number of electron 1495.9999834 magnetization augmentation part 61.3998815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 2.5249 1.6251 1.2538 1.0373 0.7440 0.7440 0.4589 0.3214 0.1011 0.2033 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390054665E+04 energy without entropy= -0.318373929953E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 16) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) : 0.2171724E-03 ( 0.1680134E-06) number of electron 1495.9999834 magnetization augmentation part 61.4001213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6533 2.5240 1.6120 1.2788 1.0404 0.7541 0.7541 0.4578 0.3213 0.1011 0.2032 0.1830 0.1330 0.1620 0.1452 0.1294 free energy = -0.318390032948E+04 energy without entropy= -0.318374094283E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 17) --------------------------------------- eigenvalue-minimisations : 1332 total energy-change (2. order) : 0.1781993E-04 (-0.1108776E-05) number of electron 1495.9999834 magnetization augmentation part 61.4001507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.5233 1.6099 1.2843 1.0367 0.7495 0.7495 0.4581 0.3213 0.2409 0.2033 0.1011 0.1830 0.1330 0.1620 0.1452 0.1057 free energy = -0.318390031166E+04 energy without entropy= -0.318374101104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 18) --------------------------------------- eigenvalue-minimisations : 1098 total energy-change (2. order) :-0.1236971E-04 (-0.1066651E-06) number of electron 1495.9999834 magnetization augmentation part 61.4001207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 2.5379 1.4304 1.6877 1.1737 0.9937 0.7522 0.7522 0.5957 0.5957 0.4574 0.3209 0.1011 0.2032 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390032403E+04 energy without entropy= -0.318374086202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 19) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.1432601E-03 (-0.3844331E-06) number of electron 1495.9999834 magnetization augmentation part 61.3998464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8307 3.2696 2.5472 1.7143 1.1733 1.0720 0.8444 0.8444 0.7034 0.7034 0.4562 0.3756 0.3206 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390046729E+04 energy without entropy= -0.318373953710E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 20) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.4316417E-03 ( 0.1814410E-04) number of electron 1495.9999834 magnetization augmentation part 61.3993223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 5.6546 2.5544 1.7931 1.1577 1.1577 0.7355 0.7355 0.9699 0.8469 0.7016 0.4567 0.3206 0.3483 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390089893E+04 energy without entropy= -0.318373524498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 21) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4900376E-03 ( 0.2992388E-05) number of electron 1495.9999834 magnetization augmentation part 61.3989610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 7.1559 2.5636 1.8296 1.1571 1.1571 1.0017 0.8017 0.8017 0.7564 0.7564 0.4642 0.4320 0.3206 0.3532 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390138897E+04 energy without entropy= -0.318373095606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 22) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.1454548E-03 (-0.6161177E-05) number of electron 1495.9999834 magnetization augmentation part 61.3989218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 7.2005 2.5626 1.8276 1.1633 1.1633 1.0246 0.8128 0.8128 0.7643 0.7643 0.4953 0.4521 0.3206 0.3514 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.1155 free energy = -0.318390153442E+04 energy without entropy= -0.318372994701E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 23) --------------------------------------- eigenvalue-minimisations : 1197 total energy-change (2. order) :-0.1772174E-04 (-0.4566210E-06) number of electron 1495.9999834 magnetization augmentation part 61.3988879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 6.8993 2.5637 1.8290 0.8065 1.1745 1.1745 1.0367 0.8519 0.8519 0.7281 0.7281 0.5155 0.5155 0.4566 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390155215E+04 energy without entropy= -0.318372984567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 24) --------------------------------------- eigenvalue-minimisations : 1287 total energy-change (2. order) : 0.3108547E-04 (-0.2475411E-06) number of electron 1495.9999834 magnetization augmentation part 61.3988592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 5.5237 2.5624 1.9905 1.8390 1.1832 1.1832 0.8973 0.8973 1.0296 0.7405 0.7405 0.5184 0.5184 0.5295 0.4548 0.3206 0.3505 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390152106E+04 energy without entropy= -0.318373011441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 25) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.4702405E-03 ( 0.8917221E-05) number of electron 1495.9999834 magnetization augmentation part 61.3990670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 3.7251 3.7251 2.5619 1.8418 1.1888 1.1888 1.0302 0.8920 0.8920 0.7296 0.7296 0.5105 0.5105 0.5301 0.5301 0.4562 0.3206 0.3509 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390105082E+04 energy without entropy= -0.318373447455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 26) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.6299345E-03 ( 0.5361168E-04) number of electron 1495.9999834 magnetization augmentation part 61.3998440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 6.7171 2.5732 2.0194 2.0194 1.9493 1.1684 1.1684 1.2378 1.2378 0.7618 0.7618 0.9064 0.8319 0.7789 0.7789 0.5515 0.4553 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390042089E+04 energy without entropy= -0.318374072697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 27) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5564302E-03 ( 0.6660082E-04) number of electron 1495.9999834 magnetization augmentation part 61.3988046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 12.1498 2.6123 1.7485 1.7485 2.0598 1.4779 1.4779 1.1390 1.1390 0.7821 0.7821 0.9058 0.8739 0.8064 0.8064 0.5940 0.5309 0.4552 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 free energy = -0.318390097732E+04 energy without entropy= -0.318373376872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 28) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.1252577E-02 ( 0.1072402E-04) number of electron 1495.9999834 magnetization augmentation part 61.3991366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 12.5154 2.6152 1.7416 1.7416 2.0581 1.5000 1.5000 1.1283 1.1283 0.7824 0.7824 0.9174 0.8661 0.8090 0.8090 0.5877 0.5277 0.4552 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.0502 free energy = -0.318390222989E+04 energy without entropy= -0.318372320620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 29) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.1355535E-03 (-0.4056113E-04) number of electron 1495.9999834 magnetization augmentation part 61.3991932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 13.2958 2.6420 2.0958 1.7188 1.7188 1.4722 1.4722 1.2011 1.2011 0.7857 0.7857 0.9932 0.8137 0.8137 0.7859 0.6068 0.5415 0.4552 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.0196 0.0511 free energy = -0.318390236545E+04 energy without entropy= -0.318372331255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 30) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.3227052E-03 (-0.5290049E-05) number of electron 1495.9999834 magnetization augmentation part 61.3995581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 13.3656 2.6422 2.0961 1.7174 1.7174 1.4677 1.4677 1.2034 1.2034 0.9916 0.7860 0.7860 0.8138 0.8138 0.7854 0.6085 0.5410 0.4552 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.0420 0.0420 0.0636 free energy = -0.318390268815E+04 energy without entropy= -0.318372214931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 31) --------------------------------------- eigenvalue-minimisations : 1431 total energy-change (2. order) :-0.2012670E-04 (-0.1301587E-05) number of electron 1495.9999834 magnetization augmentation part 61.3995979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 13.6744 2.6601 2.1675 1.6467 1.6467 1.4258 1.4258 1.2203 1.2203 0.7855 0.7855 0.8789 0.8789 0.8406 0.8193 0.6599 0.5502 0.2672 0.2672 0.4553 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.0854 0.1731 free energy = -0.318390270828E+04 energy without entropy= -0.318372213563E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 32) --------------------------------------- eigenvalue-minimisations : 1854 total energy-change (2. order) :-0.1743881E-03 (-0.3172731E-05) number of electron 1495.9999834 magnetization augmentation part 61.3998402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 13.9660 2.6269 2.0236 1.6176 1.6176 1.7386 1.7386 1.2655 1.2655 0.8998 0.8998 0.8018 0.8018 0.8048 0.8048 0.6849 0.6849 0.6617 0.5571 0.4553 0.2282 0.3206 0.3507 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.2447 0.0830 free energy = -0.318390288267E+04 energy without entropy= -0.318372184905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 33) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2545293E-03 (-0.2470827E-04) number of electron 1495.9999834 magnetization augmentation part 61.4003622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 13.8958 2.6247 2.0776 2.0776 1.9722 1.5949 1.5949 1.3008 1.3008 0.9148 0.9148 0.7799 0.7799 0.8605 0.8605 0.8657 0.7632 0.6820 0.5506 0.2348 0.4552 0.3507 0.3206 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.3037 0.3037 0.0829 free energy = -0.318390313720E+04 energy without entropy= -0.318372070772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 34) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2041917E-03 (-0.3521725E-04) number of electron 1495.9999834 magnetization augmentation part 61.4004887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 13.6185 2.6246 2.0066 2.0066 1.9901 1.6158 1.6158 1.2819 1.2819 0.8769 0.8769 0.7713 0.7713 0.8638 0.8638 0.8812 0.7561 0.7008 0.3261 0.5489 0.2407 0.4552 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.3206 0.3515 0.3429 0.3071 0.0829 free energy = -0.318390334139E+04 energy without entropy= -0.318372024834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 35) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) : 0.1457448E-03 (-0.4808190E-05) number of electron 1495.9999834 magnetization augmentation part 61.4002812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 14.0869 2.6046 2.1686 2.1686 1.9607 1.6089 1.6089 1.3386 1.3386 0.6924 0.9164 0.9164 0.7659 0.7659 0.8960 0.8262 0.8262 0.7320 0.7320 0.5400 0.2368 0.4538 0.4406 0.3506 0.3206 0.1011 0.1330 0.1452 0.1620 0.1830 0.2031 0.2920 0.0829 0.2106 free energy = -0.318390319564E+04 energy without entropy= -0.318372047333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 36) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.2582651E-03 (-0.2171293E-05) number of electron 1495.9999834 magnetization augmentation part 61.4005781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 13.8550 2.6062 2.1195 2.1195 1.9626 1.6017 1.6017 1.3307 1.3307 0.6602 0.6602 0.8851 0.8851 0.7551 0.7551 0.9002 0.8249 0.8249 0.7395 0.7395 0.2364 0.5208 0.5208 0.4557 0.3506 0.3206 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.2729 0.2729 0.0829 free energy = -0.318390345391E+04 energy without entropy= -0.318372000518E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 37) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) : 0.3380088E-03 (-0.2929633E-05) number of electron 1495.9999834 magnetization augmentation part 61.4002789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 13.3080 2.7077 2.7077 2.5769 2.1672 2.1672 1.6300 1.6300 1.7290 1.7290 1.1484 0.9464 0.9464 0.7908 0.7908 0.9696 0.8687 0.8687 0.6429 0.6429 0.7342 0.6387 0.5661 0.2365 0.4554 0.3507 0.3206 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.2845 0.2845 0.0829 free energy = -0.318390311590E+04 energy without entropy= -0.318372069589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 38) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.3881048E-03 (-0.7336167E-04) number of electron 1495.9999834 magnetization augmentation part 61.4009583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 12.5724 3.2296 3.2296 2.5745 1.6675 1.6675 1.8988 1.8988 1.7611 1.7611 1.1705 0.9544 0.9544 0.7912 0.7912 0.9346 0.8722 0.8722 0.6353 0.6353 0.7253 0.6724 0.2365 0.5630 0.4554 0.1011 0.1330 0.1452 0.1620 0.1830 0.2031 0.3507 0.3206 0.0829 0.2858 0.2858 0.2397 free energy = -0.318390350400E+04 energy without entropy= -0.318372142217E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 39) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2618282E-03 (-0.4236766E-04) number of electron 1495.9999834 magnetization augmentation part 61.4002944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 12.5208 3.3977 3.3977 2.5874 1.6718 1.6718 1.8949 1.7658 1.7658 1.4272 1.4272 0.9359 0.9359 0.7902 0.7902 0.9519 0.8654 0.8654 0.6379 0.6379 0.7233 0.6719 0.5631 0.2365 0.4554 0.3507 0.3206 0.1011 0.2031 0.1830 0.1330 0.1620 0.1452 0.2630 0.2630 0.2849 0.2849 0.0829 free energy = -0.318390324218E+04 energy without entropy= -0.318372302603E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 40) --------------------------------------- eigenvalue-minimisations : 1881 total energy-change (2. order) :-0.7304479E-06 (-0.4371595E-05) number of electron 1495.9999834 magnetization augmentation part 61.4002944 magnetization free energy = -0.318390324291E+04 energy without entropy= -0.318372312077E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4531 2 -54.4208 3 -54.5307 4 -53.8238 5 -53.8299 6 -54.1880 7 -56.8788 8 -56.7194 9 -56.0563 10 -53.9190 11 -55.0748 12 -53.8443 13 -53.8555 14 -53.7608 15 -54.1272 16 -55.0010 17 -54.9316 18 -55.5396 19 -54.6762 20 -54.4377 21 -54.4557 22 -54.1926 23 -55.7512 24 -55.4574 25 -53.8724 26 -53.8626 27 -53.9589 28 -54.0159 29 -54.3837 30 -54.6631 31 -54.5232 32 -54.0039 33 -54.6860 34 -54.3878 35 -55.7945 36 -55.1916 37 -53.9707 38 -53.7402 39 -53.8325 40 -53.5235 41 -53.8651 42 -53.3368 43 -53.6837 44 -54.7354 45 -54.8261 46 -54.7599 47 -54.5021 48 -54.4975 49 -54.9083 50 -57.0015 51 -56.7627 52 -57.7835 53 -54.2328 54 -53.9242 55 -54.1367 56 -53.7363 57 -53.5215 58 -53.9314 59 -54.7337 60 -54.5801 61 -55.3719 62 -54.2882 63 -54.2010 64 -54.3898 65 -54.2869 66 -55.6578 67 -55.2756 68 -53.8245 69 -53.8755 70 -53.8533 71 -53.8983 72 -54.0614 73 -54.2440 74 -53.5863 75 -53.0590 76 -53.0587 77 -52.9670 78 -55.0629 79 -55.2107 80 -53.7918 81 -53.7227 82 -53.9750 83 -53.7828 84 -53.4539 85 -53.5021 86 -55.0314 87 -54.1821 88 -54.2042 89 -53.5452 90 -54.6078 91 -54.0975 92 -54.1459 93 -56.7816 94 -56.7755 95 -56.4656 96 -54.7069 97 -54.0006 98 -53.9482 99 -54.1489 100 -54.4643 101 -54.2648 102 -54.4466 103 -55.0016 104 -55.3688 105 -54.3449 106 -54.1773 107 -54.4963 108 -54.4414 109 -55.8465 110 -56.1681 111 -55.5069 112 -55.4466 113 -54.6686 114 -54.2802 115 -55.2703 116 -54.6774 117 -54.0298 118 -54.0734 119 -53.5552 120 -54.0846 121 -54.5867 122 -54.7408 123 -53.3272 124 -53.4814 125 -53.4572 126 -53.6847 127 -53.2577 128 -53.3441 129 -55.0131 130 -54.6076 131 -54.3715 132 -54.3606 133 -54.5038 134 -54.3567 135 -54.5155 136 -56.5546 137 -57.0293 138 -55.9139 139 -54.6256 140 -53.9558 141 -54.2300 142 -55.0156 143 -54.1202 144 -54.2939 145 -54.8228 146 -54.7202 147 -55.5399 148 -54.1431 149 -54.3215 150 -54.0281 151 -53.8957 152 -54.5604 153 -54.9381 154 -53.8017 155 -53.6854 156 -53.6288 157 -53.4475 158 -53.9700 159 -54.0472 160 -54.0530 161 -53.4133 162 -53.3547 163 -53.0109 164 -55.4402 165 -55.4651 166 -54.0527 167 -53.9370 168 -54.2451 169 -54.0985 170 -52.9512 171 -53.2914 172 -55.2254 173 -54.4613 174 -54.6184 175 -54.3779 176 -54.2162 177 -54.2572 178 -54.5221 179 -56.8631 180 -56.7069 181 -57.3659 182 -53.6986 183 -53.5258 184 -53.4616 185 -53.3544 186 -53.3040 187 -53.2805 188 -54.0034 189 -53.8636 190 -54.6690 191 -53.9271 192 -53.7188 193 -53.7684 194 -53.6297 195 -55.0803 196 -54.9013 197 -54.0659 198 -53.9436 199 -53.5437 200 -53.9861 201 -54.8636 202 -54.1646 203 -53.9692 204 -54.0885 205 -54.4797 206 -53.2668 207 -54.0440 208 -55.6672 209 -53.9903 210 -53.8489 211 -53.8905 212 -53.7359 213 -53.3388 214 -53.3823 215 -54.8116 216 -53.3675 217 -54.5974 218 -54.8443 219 -54.1036 220 -55.7484 221 -55.4391 222 -56.3163 223 -55.3993 224 -58.2902 225 -54.7872 226 -54.3861 227 -54.3364 228 -54.5110 229 -54.3880 230 -53.9008 231 -54.8881 232 -54.5566 233 -55.3312 234 -54.2768 235 -54.1256 236 -54.3349 237 -54.3152 238 -55.5270 239 -55.5541 240 -54.4937 241 -54.9170 242 -54.8626 243 -54.7738 244 -56.1714 245 -53.9001 246 -54.8235 247 -54.1519 248 -54.8573 249 -54.3447 250 -54.7970 251 -55.2792 252 -53.9726 253 -53.6924 254 -53.9940 255 -54.0562 256 -52.7666 257 -52.7270 258 -55.0884 259 -37.5678 260 -37.5633 261 -35.9292 262 -37.3773 263 -36.7939 264 -37.1025 265 -38.2978 266 -38.2755 267 -37.8572 268 -38.0914 269 -38.0006 270 -37.6034 271 -37.4897 272 -37.2512 273 -37.4988 274 -37.2625 275 -37.5760 276 -37.0946 277 -37.3369 278 -36.9882 279 -37.5339 280 -37.1693 281 -36.8168 282 -37.4385 283 -37.4714 284 -37.3433 285 -37.0170 286 -37.5563 287 -37.0440 288 -37.8293 289 -37.6598 290 -37.4216 291 -36.9839 292 -37.1010 293 -36.8838 294 -38.0123 295 -38.1504 296 -37.6394 297 -37.7348 298 -37.8293 299 -37.5574 300 -37.2714 301 -37.2790 302 -37.4489 303 -37.2497 304 -36.8132 305 -36.6467 306 -36.7303 307 -36.9006 308 -37.2122 309 -37.2048 310 -36.8213 311 -36.8997 312 -36.7077 313 -36.8110 314 -36.9899 315 -37.0097 316 -36.8580 317 -35.1325 318 -37.2918 319 -37.6872 320 -37.2166 321 -37.2155 322 -37.5349 323 -37.9589 324 -38.3353 325 -37.4378 326 -37.4913 327 -37.9937 328 -38.0623 329 -38.7682 330 -38.5380 331 -37.8438 332 -37.5932 333 -37.3747 334 -37.3571 335 -37.0557 336 -37.0981 337 -36.8630 338 -36.9399 339 -36.7783 340 -36.8023 341 -37.0847 342 -36.9212 343 -36.8173 344 -36.8505 345 -36.8389 346 -37.9409 347 -37.9404 348 -37.4054 349 -37.1353 350 -38.0328 351 -37.9379 352 -38.0540 353 -38.2975 354 -37.6445 355 -37.7545 356 -37.5332 357 -37.2439 358 -37.5756 359 -36.8129 360 -36.8162 361 -36.8824 362 -37.0595 363 -37.3419 364 -36.9773 365 -37.2650 366 -37.5879 367 -37.7631 368 -37.3296 369 -36.5462 370 -36.4864 371 -36.4990 372 -36.8941 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-0.229059 5.61586 2.21780 10.64782 -0.216003 0.201724 0.063982 0.13068 4.17369 16.94644 0.057908 0.168140 -0.192076 16.00922 7.48117 2.91057 0.104365 0.247089 0.363627 0.14328 12.09212 13.96479 0.012010 0.127278 -0.083845 8.92426 16.67427 9.44034 -0.330222 0.040508 -0.050059 14.47558 11.43174 12.16886 -0.183848 -0.249747 -0.153141 16.09508 7.17743 11.08830 -1.104416 1.794599 -0.128163 13.52758 5.48047 5.90679 0.030175 -0.058639 0.002177 4.52866 4.97987 4.33530 0.119228 -0.068410 -0.049200 8.35885 2.79336 15.59755 0.252834 0.206878 -0.206606 10.85958 0.65928 1.69104 0.156671 -0.576540 -0.961491 14.65634 15.40813 2.43698 0.168990 0.348835 -0.068779 16.08585 8.66887 0.30912 0.387242 -0.244963 0.127151 6.54096 15.11147 1.20169 1.182742 -0.205189 0.416883 2.01052 15.37094 1.22630 -0.186323 -0.215638 -0.105235 1.27122 16.53673 10.06779 0.610731 0.145057 0.534855 4.81821 0.02548 2.63846 0.094540 -0.082596 0.165962 3.62148 12.31009 16.15474 -0.713808 -1.674885 -0.247708 1.73861 8.28892 0.23819 0.126072 0.350980 -0.216712 14.38011 3.00253 8.40814 0.002232 -0.427964 0.309764 4.19600 12.90775 6.29960 0.584418 -0.594324 -0.117478 7.61684 1.40900 11.90761 -0.555215 -0.500385 -0.653559 3.83547 0.61876 9.48369 0.918124 -0.346227 0.530049 9.31420 13.47765 6.65378 -0.250804 0.129267 -0.126391 16.78079 12.92284 4.00335 -0.172580 -0.087083 -0.198245 10.33400 6.24840 14.48332 -0.019174 0.092520 0.161818 12.19273 5.67224 12.56062 -0.187754 -0.023086 0.529464 12.72519 10.31346 5.76309 -0.175005 0.076295 -0.005836 11.22939 11.04685 7.24565 -0.059715 0.002899 -0.002797 15.35237 5.61541 12.82643 -0.009118 0.495764 -0.280903 14.52579 2.54901 11.77187 -0.107350 0.408349 0.281959 4.82362 14.47416 12.42673 0.128435 -0.338328 -0.187000 5.85407 0.71897 13.19825 0.155987 1.054104 -0.083429 4.49198 8.28955 11.24104 0.037154 -0.070071 -0.061324 6.19023 9.64892 12.09537 -0.121431 0.130408 0.007214 5.89019 11.80419 12.40433 -0.002659 -0.295793 -0.146775 8.06951 11.49327 12.06615 -0.033058 0.513729 0.777322 14.59180 16.79149 14.83811 -0.028749 0.116131 0.200643 16.90880 5.78116 1.48634 0.010724 -0.238093 -0.033904 13.52137 17.03627 6.24749 -0.256895 -0.019080 0.094700 15.31425 9.17206 12.13975 0.021385 0.355897 -0.649502 13.06732 11.20316 16.28077 -0.269923 0.326516 -0.284668 9.33239 1.45983 0.14570 -0.171393 0.046842 0.283463 11.87983 15.57918 12.01262 -0.195422 0.060745 0.027135 4.28232 14.53670 1.27911 -1.216524 -0.054130 0.022510 10.05675 5.33818 10.63767 -0.054589 -0.042803 0.181772 2.16382 10.59439 16.88494 0.122797 -0.019914 -0.014518 8.23490 12.76585 1.28843 -0.055592 -0.065210 -0.150897 5.74700 1.21870 10.66955 -0.075004 -0.182254 0.160738 ----------------------------------------------------------------------------------- total drift: 0.029355 -0.005273 0.093097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3183.9032429060 eV energy without entropy= -3183.7231207686 energy(sigma->0) = -3183.84320219 d Force = 0.2111823E+01[ 0.106E+01, 0.316E+01] d Energy = 0.2100530E+01 0.113E-01 d Force = 0.1672589E+03[ 0.164E+03, 0.170E+03] d Ewald = 0.1672104E+03 0.485E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -2.100530 1 .order -2.111823 -3.159108 -1.064538 (g-gl).g = 0.132E+02 g.g = 0.134E+02 gl.gl = 0.135E+02 g(Force) = 0.134E+02 g(Stress)= 0.000E+00 ortho = 0.286E-01 gamma = 0.97719 trial = 0.23593 opt step = 0.36210 (harmonic = 0.35584) maximal distance =0.08101799 next E = -3184.186167 (d E = -2.38345) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1635422E+00 (-0.7285116E+01) number of electron 1495.9999879 magnetization augmentation part 61.4279500 magnetization free energy = -0.318406678442E+04 energy without entropy= -0.318389490915E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1839487E+00 (-0.2096544E+00) number of electron 1495.9999877 magnetization augmentation part 61.4236181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3841 0.3841 free energy = -0.318425073311E+04 energy without entropy= -0.318406673436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1472292E-01 (-0.7853960E-01) number of electron 1495.9999882 magnetization augmentation part 61.4226629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4940 0.8396 0.1484 free energy = -0.318423601019E+04 energy without entropy= -0.318411675280E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2326669E-01 (-0.2353002E-01) number of electron 1495.9999879 magnetization augmentation part 61.4396368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4884 0.9751 0.3535 0.1365 free energy = -0.318421274350E+04 energy without entropy= -0.318411482822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 5) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1732864E-01 (-0.8862514E-02) number of electron 1495.9999879 magnetization augmentation part 61.4230786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 1.4617 0.8995 0.1953 0.1312 free energy = -0.318419541486E+04 energy without entropy= -0.318403714666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1703072E-01 (-0.2527830E-01) number of electron 1495.9999880 magnetization augmentation part 61.3397086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5936 1.6237 0.9405 0.1986 0.1314 0.0737 free energy = -0.318421244559E+04 energy without entropy= -0.318404703660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 7) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.3471016E-01 (-0.4004172E-01) number of electron 1495.9999879 magnetization augmentation part 61.4332059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6172 2.0288 0.9591 0.2979 0.1852 0.1300 0.1019 free energy = -0.318417773542E+04 energy without entropy= -0.318406330608E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 8) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.6004522E-02 (-0.2997421E-02) number of electron 1495.9999879 magnetization augmentation part 61.4119303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5734 2.0695 0.9423 0.3881 0.2182 0.1745 0.1301 0.0910 free energy = -0.318418373994E+04 energy without entropy= -0.318405578155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 9) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.2791219E-02 (-0.7802019E-03) number of electron 1495.9999879 magnetization augmentation part 61.4024124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5706 2.1087 0.7804 0.7054 0.3471 0.2178 0.1778 0.1300 0.0972 free energy = -0.318418094872E+04 energy without entropy= -0.318404067673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 10) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.2173824E-03 (-0.1994931E-03) number of electron 1495.9999879 magnetization augmentation part 61.3968653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6196 2.2128 0.9787 0.9787 0.5259 0.2909 0.1959 0.1676 0.1301 0.0958 free energy = -0.318418073134E+04 energy without entropy= -0.318403770638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 11) --------------------------------------- eigenvalue-minimisations : 2673 total energy-change (2. order) : 0.8645832E-03 (-0.6918376E-03) number of electron 1495.9999879 magnetization augmentation part 61.4146519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 2.2887 1.0877 1.0877 0.6586 0.3115 0.2040 0.0958 0.1730 0.1300 0.1479 free energy = -0.318417986676E+04 energy without entropy= -0.318405419310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 12) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1302433E-03 (-0.2621434E-03) number of electron 1495.9999879 magnetization augmentation part 61.4236041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6345 2.3206 1.2522 1.2522 0.7718 0.3370 0.2995 0.2006 0.0958 0.1741 0.1300 0.1459 free energy = -0.318417973651E+04 energy without entropy= -0.318405814826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 13) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.7514622E-03 (-0.6856500E-04) number of electron 1495.9999879 magnetization augmentation part 61.4224470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 2.3428 1.5244 1.0822 0.8077 0.3164 0.2684 0.2684 0.2013 0.0958 0.1721 0.1300 0.1440 free energy = -0.318418048798E+04 energy without entropy= -0.318405754005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 14) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2476902E-04 (-0.2803785E-04) number of electron 1495.9999879 magnetization augmentation part 61.4210344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 2.4423 1.2792 1.1589 1.1589 0.7085 0.4617 0.3110 0.0958 0.2015 0.1300 0.1737 0.1437 0.1612 free energy = -0.318418046321E+04 energy without entropy= -0.318405601775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 15) --------------------------------------- eigenvalue-minimisations : 1935 total energy-change (2. order) :-0.1122587E-04 (-0.1128353E-04) number of electron 1495.9999879 magnetization augmentation part 61.4198602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 2.4718 1.4532 1.4532 1.0337 0.7714 0.5010 0.3769 0.3129 0.0958 0.2015 0.1300 0.1740 0.1433 0.1598 free energy = -0.318418047443E+04 energy without entropy= -0.318405558703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 16) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) : 0.1887471E-05 (-0.5887356E-05) number of electron 1495.9999879 magnetization augmentation part 61.4198602 magnetization free energy = -0.318418047255E+04 energy without entropy= -0.318405506982E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4401 2 -54.4224 3 -54.5193 4 -53.7995 5 -53.7760 6 -54.1822 7 -56.8825 8 -56.7412 9 -56.0333 10 -53.9261 11 -55.1171 12 -53.8512 13 -53.8459 14 -53.7764 15 -54.1289 16 -55.0004 17 -54.9276 18 -55.5363 19 -54.6738 20 -54.4279 21 -54.4529 22 -54.1912 23 -55.7535 24 -55.4632 25 -53.8642 26 -53.8685 27 -53.9594 28 -54.0173 29 -54.3884 30 -54.6766 31 -54.5230 32 -54.0094 33 -54.6912 34 -54.3906 35 -55.7729 36 -55.1830 37 -53.9672 38 -53.7362 39 -53.8297 40 -53.5166 41 -53.8716 42 -53.3444 43 -53.6787 44 -54.7504 45 -54.8412 46 -54.7718 47 -54.5167 48 -54.5095 49 -54.9225 50 -57.0191 51 -56.8005 52 -57.7933 53 -54.2442 54 -53.9333 55 -54.1481 56 -53.7487 57 -53.5344 58 -53.9437 59 -54.7425 60 -54.5911 61 -55.3795 62 -54.2960 63 -54.2082 64 -54.3978 65 -54.2922 66 -55.6652 67 -55.2777 68 -53.8232 69 -53.8764 70 -53.8500 71 -53.8978 72 -54.0608 73 -54.2464 74 -53.5976 75 -53.0805 76 -53.0766 77 -52.9833 78 -55.0870 79 -55.2302 80 -53.8072 81 -53.7334 82 -53.9921 83 -53.7985 84 -53.4446 85 -53.5071 86 -55.0382 87 -54.1440 88 -54.1347 89 -53.4316 90 -54.5891 91 -54.0611 92 -54.1008 93 -56.7390 94 -56.7563 95 -56.4582 96 -54.7228 97 -54.0003 98 -53.9504 99 -54.1504 100 -54.4761 101 -54.2676 102 -54.4456 103 -55.0066 104 -55.3841 105 -54.3620 106 -54.1945 107 -54.5089 108 -54.4603 109 -55.8641 110 -56.2007 111 -55.5448 112 -55.4712 113 -54.6992 114 -54.3040 115 -55.2948 116 -54.6889 117 -54.0223 118 -54.0820 119 -53.5459 120 -54.0712 121 -54.5964 122 -54.7384 123 -53.3274 124 -53.4778 125 -53.4624 126 -53.6820 127 -53.2610 128 -53.3286 129 -55.0019 130 -54.6006 131 -54.3492 132 -54.3471 133 -54.4954 134 -54.3435 135 -54.5111 136 -56.5946 137 -57.0478 138 -55.9136 139 -54.6208 140 -53.9576 141 -54.2381 142 -55.0172 143 -54.1303 144 -54.2910 145 -54.8190 146 -54.7250 147 -55.5349 148 -54.1448 149 -54.3225 150 -54.0226 151 -53.8899 152 -54.5699 153 -54.9592 154 -53.8138 155 -53.6800 156 -53.6450 157 -53.4557 158 -53.9778 159 -54.0546 160 -54.0616 161 -53.4192 162 -53.3769 163 -53.0258 164 -55.4600 165 -55.4797 166 -54.0735 167 -53.9460 168 -54.2640 169 -54.1134 170 -52.9635 171 -53.2950 172 -55.2330 173 -54.4780 174 -54.6466 175 -54.3953 176 -54.2299 177 -54.2725 178 -54.5261 179 -56.8000 180 -56.7563 181 -57.3546 182 -53.6635 183 -53.4895 184 -53.4140 185 -53.3198 186 -53.2704 187 -53.2247 188 -53.9593 189 -53.8217 190 -54.6634 191 -53.9224 192 -53.7191 193 -53.7624 194 -53.6291 195 -55.0733 196 -54.9106 197 -54.0729 198 -53.9473 199 -53.5571 200 -54.0121 201 -54.8738 202 -54.1761 203 -53.9696 204 -54.0933 205 -54.4791 206 -53.2686 207 -54.0370 208 -55.6856 209 -54.0109 210 -53.8725 211 -53.9161 212 -53.7614 213 -53.3371 214 -53.3830 215 -54.8193 216 -53.3789 217 -54.6017 218 -54.8280 219 -54.1240 220 -55.7433 221 -55.4354 222 -56.3305 223 -55.4127 224 -58.2678 225 -54.7390 226 -54.3861 227 -54.3353 228 -54.4933 229 -54.3790 230 -53.9090 231 -54.8890 232 -54.5540 233 -55.3415 234 -54.2860 235 -54.1358 236 -54.3435 237 -54.3248 238 -55.5385 239 -55.5587 240 -54.4940 241 -54.9262 242 -54.8634 243 -54.7903 244 -56.1901 245 -53.8982 246 -54.8083 247 -54.1575 248 -54.8745 249 -54.3603 250 -54.8203 251 -55.2994 252 -53.9958 253 -53.7223 254 -54.0103 255 -54.0663 256 -52.7839 257 -52.7384 258 -55.1201 259 -37.6050 260 -37.5223 261 -35.8185 262 -37.3874 263 -36.7702 264 -37.0850 265 -38.2822 266 -38.3087 267 -37.8771 268 -38.0950 269 -37.9943 270 -37.6122 271 -37.4890 272 -37.2126 273 -37.5011 274 -37.2577 275 -37.6093 276 -37.0641 277 -37.3479 278 -37.0146 279 -37.5403 280 -37.1697 281 -36.8013 282 -37.4461 283 -37.4493 284 -37.3635 285 -37.0294 286 -37.5731 287 -37.0600 288 -37.8232 289 -37.6888 290 -37.4305 291 -36.9921 292 -37.1194 293 -36.8850 294 -38.0322 295 -38.1581 296 -37.6526 297 -37.7311 298 -37.8396 299 -37.5626 300 -37.2699 301 -37.2997 302 -37.4582 303 -37.2486 304 -36.7826 305 -36.6323 306 -36.7134 307 -36.8812 308 -37.2263 309 -37.1962 310 -36.8148 311 -36.8993 312 -36.6997 313 -36.7988 314 -36.9875 315 -37.0123 316 -36.8583 317 -34.9635 318 -37.0833 319 -37.6943 320 -37.2098 321 -37.2244 322 -37.5009 323 -37.9457 324 -38.3306 325 -37.4433 326 -37.5117 327 -37.9998 328 -38.0743 329 -38.7704 330 -38.5398 331 -37.8337 332 -37.6063 333 -37.5184 334 -37.3366 335 -37.0441 336 -37.0717 337 -36.8576 338 -36.9567 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14.26212 1.86942 -0.166440 -0.273861 -0.087162 1.51502 13.27382 -0.11009 -0.097861 -0.200456 -0.044230 2.82179 0.23227 7.05353 0.666241 0.879685 -0.798729 3.46278 16.26796 5.74619 -0.442738 0.055632 0.480199 4.01105 16.34215 7.47288 -0.842218 -0.363314 -0.351484 2.43112 11.96670 9.58603 0.029921 0.330934 -0.113183 1.31950 13.19427 9.92745 0.115899 -0.611331 0.380363 3.00510 13.28653 10.58424 -0.559015 0.053593 -0.879675 6.08706 3.94258 8.93625 0.155258 -0.046223 -0.212587 5.61227 2.21749 10.65545 -0.221411 0.309028 0.061647 0.13493 4.17054 16.93658 -0.196344 0.573078 -0.019798 16.01083 7.47286 2.91361 0.073353 0.566978 0.587125 0.14382 12.09918 13.96071 0.031928 0.044935 -0.071484 8.92974 16.67591 9.43222 -0.436871 0.011734 -0.016903 14.47502 11.42967 12.16804 -0.196004 -0.193243 -0.134928 16.10359 7.19338 11.08348 -0.718266 1.233829 -0.135329 13.52517 5.48099 5.91049 0.073464 -0.094666 0.017576 4.53029 4.98206 4.33353 0.080054 -0.127582 -0.095438 8.35513 2.79152 15.59253 0.080144 0.307166 -0.325425 10.85208 0.64481 1.67752 0.229523 -0.613486 -0.966371 14.66142 15.40914 2.43474 0.135362 0.303547 -0.121459 16.09420 8.66673 0.30734 0.400551 -0.213465 0.050448 6.52730 15.11225 1.19610 3.109286 -0.354496 1.068881 2.01143 15.36270 1.22015 -0.714775 -0.145752 0.194700 1.28437 16.53525 10.05896 0.503974 0.299397 0.658776 4.81450 0.02640 2.64555 0.398034 -0.079016 -0.085665 3.62589 12.32883 16.15388 -1.434624 -3.693333 -0.438419 1.74680 8.29101 0.24015 -0.170262 -0.334674 0.419735 14.37805 3.00086 8.41151 0.012147 -0.433549 0.317212 4.20557 12.90369 6.29898 0.414662 -0.622638 -0.233040 7.61854 1.40880 11.89434 -0.180597 -0.170935 -0.291403 3.83792 0.61223 9.49621 0.801054 -0.277783 0.443638 9.31487 13.48277 6.65414 -0.160368 0.150281 -0.219864 16.77698 12.91915 4.00058 -0.141609 -0.109948 -0.193697 10.33129 6.24893 14.48798 0.072317 0.009536 0.264915 12.18363 5.66924 12.57143 -0.132856 -0.040187 0.529512 12.71878 10.31285 5.76317 -0.142765 0.078597 -0.016507 11.22739 11.04620 7.24450 -0.064361 0.022450 0.021574 15.35348 5.62666 12.81610 -0.074631 0.479477 -0.199189 14.52880 2.53852 11.78177 -0.086735 0.430392 0.203061 4.82523 14.46836 12.43064 0.168667 -0.264103 -0.218301 5.85730 0.73700 13.20801 0.201133 1.129269 -0.173912 4.49220 8.28441 11.24328 0.000407 -0.069444 -0.089800 6.18378 9.64688 12.09948 -0.080009 0.182469 -0.016800 5.89960 11.80610 12.40849 -0.116621 -0.312501 -0.181474 8.07665 11.49195 12.07527 -0.060649 0.566095 0.695335 14.59171 16.79117 14.84596 0.015903 0.159762 0.158887 16.90380 5.77541 1.48859 0.075322 -0.235115 -0.124812 13.51774 17.03680 6.24774 -0.253480 -0.081136 0.100572 15.32064 9.17470 12.13453 -0.015096 0.401095 -0.551463 13.06466 11.20711 16.27814 -0.298446 0.246243 -0.217120 9.32565 1.46172 0.14231 -0.087842 0.036456 0.267471 11.87897 15.58173 12.00821 -0.449996 0.088698 0.068011 4.28407 14.53749 1.27648 -1.266133 -0.175273 0.252220 10.05595 5.33972 10.64086 0.010994 -0.069672 0.142232 2.16496 10.59225 16.88747 0.132617 -0.221006 -0.048695 8.23934 12.76325 1.28984 -0.049015 0.009994 -0.319764 5.75422 1.22203 10.66375 -0.160818 -0.226718 0.144201 ----------------------------------------------------------------------------------- total drift: 0.047660 -0.023712 0.071221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3184.1804725463 eV energy without entropy= -3184.0550698230 energy(sigma->0) = -3184.13867164 d Force = 0.2944375E+00[ 0.196E-01, 0.569E+00] d Energy = 0.2772296E+00 0.172E-01 d Force = 0.8693879E+02[ 0.861E+02, 0.878E+02] d Ewald = 0.8693385E+02 0.495E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1443154E+01 (-0.1969773E+02) number of electron 1495.9999981 magnetization augmentation part 61.4759376 magnetization free energy = -0.318562362885E+04 energy without entropy= -0.318548813367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.5428698E+00 (-0.5720592E+00) number of electron 1495.9999983 magnetization augmentation part 61.2811101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1221 0.1221 free energy = -0.318616649868E+04 energy without entropy= -0.318599005819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1180448E+00 (-0.2716628E+00) number of electron 1495.9999981 magnetization augmentation part 61.5042635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4029 0.7089 0.0970 free energy = -0.318604845391E+04 energy without entropy= -0.318590056661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 2610 total energy-change (2. order) :-0.5021095E-01 (-0.4492893E-01) number of electron 1495.9999980 magnetization augmentation part 61.4621794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4043 0.9111 0.1942 0.1077 free energy = -0.318609866486E+04 energy without entropy= -0.318593194450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 5) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.8807954E-01 (-0.1155644E+00) number of electron 1495.9999980 magnetization augmentation part 61.4885495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6154 1.3517 0.8624 0.1134 0.1341 free energy = -0.318601058532E+04 energy without entropy= -0.318585768172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 6) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.4217841E-01 (-0.4877973E-01) number of electron 1495.9999983 magnetization augmentation part 61.4807843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 1.9618 0.9253 0.2380 0.1198 0.1198 free energy = -0.318605276373E+04 energy without entropy= -0.318593311829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 7) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.3665439E-01 (-0.2349371E-01) number of electron 1495.9999979 magnetization augmentation part 61.4773787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6344 2.1337 0.9396 0.3082 0.1190 0.1190 0.1870 free energy = -0.318601610934E+04 energy without entropy= -0.318582978687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 8) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2025729E-01 (-0.9178881E-02) number of electron 1495.9999981 magnetization augmentation part 61.4757214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 2.2222 0.8870 0.6511 0.2825 0.1190 0.1190 0.1658 free energy = -0.318599585205E+04 energy without entropy= -0.318582027255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 9) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.3058142E-03 (-0.1449581E-02) number of electron 1495.9999981 magnetization augmentation part 61.4766706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.2675 0.9376 0.9376 0.3339 0.2294 0.1190 0.1190 0.1659 free energy = -0.318599615786E+04 energy without entropy= -0.318583467135E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 10) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1676338E-02 (-0.5259067E-03) number of electron 1495.9999981 magnetization augmentation part 61.4747601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6248 2.2804 1.0008 1.0008 0.4043 0.3275 0.1189 0.1189 0.2074 0.1647 free energy = -0.318599448153E+04 energy without entropy= -0.318581803440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1388046E-04 (-0.2752385E-03) number of electron 1495.9999981 magnetization augmentation part 61.4729950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 2.3021 1.1835 1.1835 0.6877 0.3461 0.2229 0.1189 0.1189 0.1665 0.1498 free energy = -0.318599449541E+04 energy without entropy= -0.318581613142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4423578E-03 (-0.1238815E-03) number of electron 1495.9999981 magnetization augmentation part 61.4745666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 2.3300 1.2634 1.2634 0.7260 0.4927 0.3355 0.2236 0.1189 0.1189 0.1649 0.1468 free energy = -0.318599405305E+04 energy without entropy= -0.318581815501E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 13) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.4389645E-04 (-0.5600707E-04) number of electron 1495.9999981 magnetization augmentation part 61.4745473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6450 2.3593 1.2994 1.2994 0.7266 0.7266 0.3422 0.2200 0.2180 0.1189 0.1189 0.1649 0.1462 free energy = -0.318599400915E+04 energy without entropy= -0.318581925721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 14) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1042049E-03 (-0.3602793E-04) number of electron 1495.9999981 magnetization augmentation part 61.4747789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6625 2.4497 1.3964 1.3964 0.8549 0.8549 0.3912 0.3342 0.2240 0.1189 0.1189 0.1661 0.1611 0.1450 free energy = -0.318599390495E+04 energy without entropy= -0.318582122082E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1523661E-03 (-0.1038232E-04) number of electron 1495.9999981 magnetization augmentation part 61.4750993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.5087 1.4801 1.4801 0.9242 0.8291 0.5469 0.3623 0.3099 0.2240 0.1189 0.1189 0.1451 0.1656 0.1599 free energy = -0.318599375258E+04 energy without entropy= -0.318582203058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 16) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1330855E-03 (-0.3304758E-05) number of electron 1495.9999981 magnetization augmentation part 61.4751659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 2.5481 1.4750 1.4750 0.8843 0.8843 0.7087 0.4798 0.3372 0.3138 0.2242 0.1189 0.1189 0.1451 0.1657 0.1598 free energy = -0.318599361950E+04 energy without entropy= -0.318582377500E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 17) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) : 0.1371283E-03 (-0.8593157E-06) number of electron 1495.9999981 magnetization augmentation part 61.4753378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 2.5451 1.4892 1.4892 0.9242 0.8093 0.8093 0.4675 0.2973 0.3432 0.3097 0.2241 0.1189 0.1189 0.1451 0.1657 0.1598 free energy = -0.318599348237E+04 energy without entropy= -0.318582528104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 18) --------------------------------------- eigenvalue-minimisations : 1287 total energy-change (2. order) :-0.1742784E-04 (-0.6868910E-06) number of electron 1495.9999981 magnetization augmentation part 61.4753146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6251 2.5438 1.4896 1.4896 0.8859 0.8859 0.7681 0.4674 0.2551 0.2551 0.3437 0.3094 0.2241 0.1189 0.1189 0.1657 0.1598 0.1451 free energy = -0.318599349979E+04 energy without entropy= -0.318582503384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 19) --------------------------------------- eigenvalue-minimisations : 1161 total energy-change (2. order) : 0.3079951E-04 (-0.4487964E-07) number of electron 1495.9999981 magnetization augmentation part 61.4753716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7672 2.5535 2.3336 1.5988 1.3884 0.8884 0.8884 0.8010 0.8010 0.4858 0.4858 0.3446 0.3077 0.2241 0.1189 0.1189 0.1451 0.1657 0.1598 free energy = -0.318599346900E+04 energy without entropy= -0.318582540041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 20) --------------------------------------- eigenvalue-minimisations : 1071 total energy-change (2. order) :-0.1652035E-05 (-0.5997391E-07) number of electron 1495.9999981 magnetization augmentation part 61.4753716 magnetization free energy = -0.318599347065E+04 energy without entropy= -0.318582536388E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4550 2 -54.4359 3 -54.5449 4 -53.8223 5 -53.7940 6 -54.1833 7 -56.8993 8 -56.7307 9 -56.0181 10 -53.9010 11 -55.1648 12 -53.8397 13 -53.8230 14 -53.7523 15 -54.1024 16 -54.9744 17 -54.8991 18 -55.5160 19 -54.6509 20 -54.4079 21 -54.4361 22 -54.1778 23 -55.7458 24 -55.4690 25 -53.8736 26 -53.8732 27 -53.9519 28 -54.0038 29 -54.3737 30 -54.6502 31 -54.4698 32 -53.9968 33 -54.6748 34 -54.3706 35 -55.7240 36 -55.1852 37 -53.9732 38 -53.7492 39 -53.8436 40 -53.5295 41 -53.8358 42 -53.3299 43 -53.6873 44 -54.7109 45 -54.8141 46 -54.7522 47 -54.5061 48 -54.4951 49 -54.9084 50 -57.0048 51 -56.8934 52 -57.7769 53 -54.2211 54 -53.9087 55 -54.1214 56 -53.7158 57 -53.4930 58 -53.9150 59 -54.7222 60 -54.5684 61 -55.3760 62 -54.2978 63 -54.2057 64 -54.3976 65 -54.2902 66 -55.6655 67 -55.2855 68 -53.8289 69 -53.8841 70 -53.8565 71 -53.9022 72 -54.0639 73 -54.2378 74 -53.5930 75 -53.0859 76 -53.0775 77 -52.9904 78 -55.0811 79 -55.2280 80 -53.8070 81 -53.7316 82 -53.9763 83 -53.7769 84 -53.4468 85 -53.5024 86 -55.0278 87 -54.1395 88 -54.1423 89 -53.4038 90 -54.6109 91 -54.0706 92 -54.1055 93 -56.7750 94 -56.7448 95 -56.4596 96 -54.7245 97 -54.0033 98 -53.9591 99 -54.1636 100 -54.4952 101 -54.2846 102 -54.4588 103 -55.0277 104 -55.3848 105 -54.3593 106 -54.1872 107 -54.5003 108 -54.4540 109 -55.8530 110 -56.1808 111 -55.5116 112 -55.4266 113 -54.6676 114 -54.2845 115 -55.2569 116 -54.6959 117 -54.0171 118 -54.0976 119 -53.5754 120 -54.0942 121 -54.6254 122 -54.7181 123 -53.3284 124 -53.4690 125 -53.4680 126 -53.6879 127 -53.2713 128 -53.3317 129 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0.179414 0.005007 0.066078 7.61237 11.07336 3.18532 0.196363 0.133114 0.027530 9.18905 15.03433 2.44612 0.147472 -0.014216 -0.118385 9.81108 15.24153 4.81636 0.146099 0.085359 -0.110158 5.59195 11.23850 7.74551 0.118075 -0.012903 -0.025367 8.03513 11.25558 7.23305 0.018388 0.022986 0.268459 7.65969 15.37198 6.55313 0.022287 0.086207 -0.097285 5.15727 15.36600 7.09408 0.161764 -0.207267 -0.076981 0.61615 14.61969 5.80396 0.348855 -0.253023 -0.318267 2.55215 11.37859 6.30740 0.012969 0.262233 0.375768 0.78773 10.34963 5.09171 0.302793 0.258935 0.431747 0.88878 9.34589 1.54782 -0.096775 -0.158894 0.126179 16.66884 10.30489 3.33977 0.131571 -0.031373 0.166806 0.36124 14.25391 1.86365 -0.170812 -0.252863 -0.075446 1.50425 13.26563 -0.11593 -0.102183 -0.154047 -0.028923 2.84543 0.28118 7.01817 0.689751 0.166706 -0.782802 3.45749 16.26428 5.74481 -0.522564 0.035270 0.525832 3.99039 16.32771 7.45217 -0.654267 -0.318781 -0.104209 2.43331 11.96396 9.60153 0.095369 0.166027 -0.283601 1.32047 13.16505 9.94956 -0.150804 -0.392744 0.259484 2.99647 13.27890 10.57282 -0.455043 0.113240 -0.744450 6.09470 3.94203 8.92335 0.120256 -0.014064 -0.177877 5.60466 2.22096 10.66646 -0.176620 0.132715 0.061397 0.13815 4.17354 16.92311 -0.191799 0.579219 0.016196 16.01391 7.46886 2.92510 -0.108176 -0.218807 -0.030419 0.14495 12.10921 13.95434 0.018444 -0.070515 -0.020260 8.93157 16.67826 9.42114 -0.441573 -0.072441 0.016958 14.47181 11.42446 12.16524 -0.210225 0.155482 0.072009 16.10594 7.23032 11.07530 1.547055 -1.821328 -0.084075 13.52286 5.48049 5.91568 0.096570 -0.076915 0.042310 4.53347 4.98338 4.32995 0.050393 -0.111006 -0.124112 8.35116 2.79294 15.58170 -0.183753 0.374214 -0.430412 10.84493 0.61769 1.64721 0.274739 -0.711781 -0.901195 14.66995 15.41432 2.43020 0.093119 0.043858 -0.223067 16.11044 8.66116 0.30559 0.378619 -0.123760 -0.159206 6.54817 15.10883 1.20207 -0.446951 -0.055498 -0.194453 2.00364 15.34982 1.21436 0.392004 -0.236256 -0.378872 1.30835 16.53702 10.05542 0.338613 0.427817 0.587032 4.81455 0.02665 2.65398 0.448430 -0.158300 -0.207275 3.61371 12.30741 16.14720 -0.800167 -1.967071 -0.268193 1.75564 8.28958 0.24807 -0.358596 -0.786532 0.781960 14.37543 2.99316 8.42001 0.004542 -0.128032 0.187810 4.22361 12.89040 6.29521 0.234980 -0.477014 -0.426584 7.61855 1.40638 11.87287 1.118295 0.949569 0.775790 3.85131 0.59997 9.51857 -0.465739 0.135484 -0.330179 9.31375 13.49153 6.65185 0.042444 0.193170 -0.234768 16.77008 12.91281 3.99442 -0.108662 -0.090137 -0.158863 10.32856 6.24976 14.49757 -0.043427 0.097918 0.202579 12.16976 5.66471 12.59259 -0.101274 0.010531 0.507221 12.70839 10.31303 5.76308 -0.098622 0.068509 -0.033567 11.22390 11.04559 7.24323 -0.108405 0.044951 0.061193 15.35402 5.64776 12.79974 -0.121051 0.430398 -0.125422 14.53175 2.52989 11.79759 -0.027761 0.416081 0.041141 4.82951 14.45726 12.43314 0.051220 -0.010280 0.073439 5.86417 0.77541 13.21891 0.320004 0.927392 -0.052330 4.49249 8.27666 11.24515 -0.019813 -0.103630 -0.079723 6.17412 9.64643 12.10477 -0.098665 0.036138 0.012229 5.91074 11.80473 12.41178 -0.125292 -0.229195 -0.233321 8.08546 11.49732 12.09626 -0.002269 0.518125 0.531678 14.59178 16.79275 14.85849 0.197321 0.075194 0.150504 16.89805 5.76474 1.49004 -0.005315 -0.141041 -0.060219 13.50968 17.03648 6.24935 -0.105651 -0.046081 0.064499 15.32902 9.18329 12.12059 0.213366 0.314462 0.162481 13.05734 11.21550 16.27188 -0.238341 0.067437 0.023299 9.31551 1.46472 0.14113 -0.016084 0.175529 -0.088936 11.87216 15.58626 12.00316 -0.279577 0.013478 0.008139 4.27047 14.53633 1.27612 -0.725489 0.164911 -0.131726 10.05502 5.34091 10.64693 0.029662 -0.039475 0.111070 2.16815 10.58660 16.89024 0.080349 -0.077475 0.009596 8.24468 12.75988 1.28769 0.016372 0.006049 -0.284729 5.76187 1.22364 10.65780 -0.167781 -0.054266 0.168125 ----------------------------------------------------------------------------------- total drift: 0.043017 -0.010624 0.057802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3185.9934706471 eV energy without entropy= -3185.8253638782 energy(sigma->0) = -3185.93743506 d Force = 0.1794193E+01[ 0.102E+01, 0.257E+01] d Energy = 0.1812998E+01-0.188E-01 d Force = 0.1442536E+03[ 0.142E+03, 0.146E+03] d Ewald = 0.1442676E+03-0.140E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.812998 1 .order -1.794193 -2.569475 -1.018911 (g-gl).g = 0.865E+01 g.g = 0.974E+01 gl.gl = 0.134E+02 g(Force) = 0.974E+01 g(Stress)= 0.000E+00 ortho = 0.155E+00 gamma = 0.64746 trial = 0.26116 opt step = 0.41499 (harmonic = 0.43278) maximal distance =0.07772984 next E = -3186.297390 (d E = -2.11692) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1979786E+00 (-0.6847172E+01) number of electron 1496.0000078 magnetization augmentation part 61.5042969 magnetization free energy = -0.318619144756E+04 energy without entropy= -0.318601031908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1596710E+00 (-0.1796049E+00) number of electron 1496.0000081 magnetization augmentation part 61.5279258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5135 0.5135 free energy = -0.318635111853E+04 energy without entropy= -0.318625806500E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.1295240E-01 (-0.2356419E-01) number of electron 1496.0000077 magnetization augmentation part 61.4997093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5266 0.9009 0.1522 free energy = -0.318636407093E+04 energy without entropy= -0.318621886278E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.4840865E-01 (-0.4258751E-01) number of electron 1496.0000079 magnetization augmentation part 61.4944951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 0.9895 0.3723 0.1356 free energy = -0.318631566229E+04 energy without entropy= -0.318617292495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 5) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.4516372E-02 (-0.1008149E-01) number of electron 1496.0000080 magnetization augmentation part 61.5155480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6499 1.1284 1.1284 0.2091 0.1338 free energy = -0.318631114591E+04 energy without entropy= -0.318622685841E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 6) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.2536609E-02 (-0.4675762E-02) number of electron 1496.0000079 magnetization augmentation part 61.4970401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 1.5504 1.0749 0.4350 0.1779 0.1304 free energy = -0.318630860930E+04 energy without entropy= -0.318617429489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.1219545E-02 (-0.2757425E-02) number of electron 1496.0000079 magnetization augmentation part 61.5050638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 2.1806 0.8855 0.7705 0.1311 0.2019 0.1687 free energy = -0.318630738976E+04 energy without entropy= -0.318618402559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2395121E-02 (-0.4790094E-02) number of electron 1496.0000080 magnetization augmentation part 61.4470459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6264 2.1741 0.8403 0.8403 0.1312 0.2022 0.1712 0.0254 free energy = -0.318630978488E+04 energy without entropy= -0.318615011617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 9) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.8776119E-02 (-0.2301722E-02) number of electron 1496.0000079 magnetization augmentation part 61.4966541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6147 2.2590 0.8576 0.8576 0.3996 0.1311 0.1942 0.1700 0.0482 free energy = -0.318630100876E+04 energy without entropy= -0.318618155094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 10) --------------------------------------- eigenvalue-minimisations : 2790 total energy-change (2. order) :-0.6635053E-03 (-0.2989706E-03) number of electron 1496.0000079 magnetization augmentation part 61.4918622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6327 2.2781 0.9709 0.9709 0.6288 0.3060 0.1947 0.1311 0.1675 0.0463 free energy = -0.318630167227E+04 energy without entropy= -0.318617165506E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3463712E-04 (-0.1682252E-03) number of electron 1496.0000079 magnetization augmentation part 61.4972297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 2.2988 1.1577 1.1577 0.7192 0.3419 0.1946 0.1310 0.1701 0.1584 0.0463 free energy = -0.318630163763E+04 energy without entropy= -0.318617781741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3586968E-03 (-0.9388932E-04) number of electron 1496.0000079 magnetization augmentation part 61.5023477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6409 2.3146 1.2369 1.2369 0.7586 0.4748 0.3387 0.1952 0.1310 0.1676 0.1498 0.0463 free energy = -0.318630127893E+04 energy without entropy= -0.318618082008E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 13) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.8164412E-04 (-0.3213819E-04) number of electron 1496.0000079 magnetization augmentation part 61.5036539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 2.3240 1.2519 1.2519 0.7920 0.5591 0.3480 0.2090 0.1924 0.1310 0.1675 0.1482 0.0463 free energy = -0.318630136058E+04 energy without entropy= -0.318618209229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 14) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.2742989E-04 (-0.1826638E-04) number of electron 1496.0000079 magnetization augmentation part 61.5039107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 2.3789 1.3048 1.3048 0.8599 0.7246 0.5272 0.3348 0.1950 0.1310 0.1680 0.1603 0.1455 0.0463 free energy = -0.318630133315E+04 energy without entropy= -0.318618262077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 15) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.3084235E-05 (-0.4137724E-05) number of electron 1496.0000079 magnetization augmentation part 61.5039107 magnetization free energy = -0.318630133623E+04 energy without entropy= -0.318618258677E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4552 2 -54.4362 3 -54.5575 4 -53.8184 5 -53.7637 6 -54.1907 7 -56.9060 8 -56.7216 9 -56.0057 10 -53.9075 11 -55.2056 12 -53.8446 13 -53.8111 14 -53.7608 15 -54.1004 16 -54.9716 17 -54.8979 18 -55.5137 19 -54.6467 20 -54.4052 21 -54.4354 22 -54.1781 23 -55.7503 24 -55.4836 25 -53.8895 26 -53.8874 27 -53.9573 28 -54.0079 29 -54.3773 30 -54.6518 31 -54.4506 32 -54.0004 33 -54.6789 34 -54.3708 35 -55.7070 36 -55.1908 37 -53.9809 38 -53.7609 39 -53.8539 40 -53.5369 41 -53.8255 42 -53.3301 43 -53.6944 44 -54.6893 45 -54.8021 46 -54.7440 47 -54.5022 48 -54.4898 49 -54.9037 50 -57.0006 51 -56.9673 52 -57.7712 53 -54.2131 54 -53.9002 55 -54.1123 56 -53.7018 57 -53.4735 58 -53.9047 59 -54.7172 60 -54.5620 61 -55.3792 62 -54.3044 63 -54.2088 64 -54.4018 65 -54.2928 66 -55.6695 67 -55.2900 68 -53.8315 69 -53.8877 70 -53.8593 71 -53.9045 72 -54.0663 73 -54.2369 74 -53.6030 75 -53.0999 76 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0.173591 -0.184795 5.15794 15.36366 7.08897 0.198371 -0.256532 -0.022286 0.62975 14.60906 5.79481 0.315042 -0.237188 -0.168747 2.55368 11.38730 6.31563 0.032421 0.239488 0.412972 0.79396 10.35681 5.10497 0.306744 0.220527 0.405748 0.88811 9.34311 1.54787 -0.094488 -0.215581 0.132084 16.66937 10.30153 3.34107 0.121491 -0.036972 0.182065 0.35509 14.24908 1.86025 -0.173865 -0.241238 -0.068401 1.49790 13.26081 -0.11938 -0.104860 -0.127285 -0.020252 2.85936 0.31000 6.99734 0.685377 -0.274512 -0.759888 3.45438 16.26211 5.74399 -0.572929 0.027021 0.551866 3.97822 16.31920 7.43997 -0.540643 -0.292013 0.040981 2.43460 11.96235 9.61067 0.135037 0.071878 -0.381255 1.32105 13.14784 9.96259 -0.302923 -0.271455 0.194386 2.99138 13.27440 10.56610 -0.392670 0.150372 -0.663985 6.09920 3.94170 8.91576 0.100060 0.005135 -0.156996 5.60018 2.22301 10.67294 -0.145539 0.025159 0.058571 0.14005 4.17530 16.91518 -0.185959 0.582632 0.039231 16.01573 7.46650 2.93186 -0.213195 -0.640984 -0.367964 0.14562 12.11511 13.95059 0.013187 -0.136210 0.004812 8.93266 16.67964 9.41460 -0.446362 -0.124084 0.039630 14.46992 11.42140 12.16359 -0.226384 0.361854 0.195255 16.10733 7.25207 11.07049 3.325061 -4.198640 -0.073114 13.52150 5.48020 5.91874 0.110975 -0.070173 0.056766 4.53535 4.98415 4.32783 0.042460 -0.098702 -0.134897 8.34882 2.79377 15.57532 -0.346550 0.407848 -0.485967 10.84071 0.60172 1.62936 0.301679 -0.776572 -0.848040 14.67497 15.41737 2.42752 0.068913 -0.100869 -0.280853 16.12001 8.65788 0.30456 0.367849 -0.067402 -0.279660 6.56046 15.10681 1.20558 -2.027142 0.101429 -0.769762 1.99905 15.34223 1.21095 0.981601 -0.270351 -0.678603 1.32247 16.53807 10.05334 0.240438 0.497577 0.539884 4.81457 0.02679 2.65894 0.476972 -0.206574 -0.274809 3.60654 12.29480 16.14327 -0.321415 -0.651032 -0.156134 1.76084 8.28874 0.25274 -0.470981 -1.060623 1.008536 14.37389 2.98862 8.42502 0.006548 0.049281 0.105426 4.23424 12.88257 6.29298 0.130810 -0.391747 -0.540018 7.61856 1.40495 11.86023 2.027358 1.743859 1.517154 3.85919 0.59275 9.53174 -1.335591 0.407348 -0.852631 9.31309 13.49668 6.65050 0.162985 0.219124 -0.244818 16.76601 12.90907 3.99079 -0.090092 -0.079722 -0.139628 10.32695 6.25026 14.50322 0.036525 0.003229 0.302418 12.16159 5.66204 12.60505 -0.032256 0.006573 0.499239 12.70228 10.31314 5.76302 -0.070871 0.063859 -0.043235 11.22184 11.04524 7.24248 -0.134231 0.059439 0.084672 15.35434 5.66019 12.79010 -0.150651 0.402402 -0.081924 14.53348 2.52480 11.80691 0.006368 0.407719 -0.055988 4.83203 14.45072 12.43462 -0.026195 0.148611 0.268151 5.86822 0.79802 13.22532 0.395851 0.797388 0.021229 4.49267 8.27209 11.24626 -0.040205 -0.118574 -0.080480 6.16843 9.64617 12.10789 -0.110992 -0.043196 0.027028 5.91730 11.80392 12.41371 -0.132206 -0.180949 -0.263848 8.09065 11.50047 12.10862 0.030884 0.492156 0.441102 14.59183 16.79368 14.86588 0.300214 0.019632 0.149593 16.89466 5.75846 1.49089 -0.043748 -0.085069 -0.019870 13.50493 17.03630 6.25029 -0.018266 -0.024214 0.042556 15.33395 9.18836 12.11238 0.343179 0.276044 0.577145 13.05303 11.22044 16.26819 -0.200713 -0.045051 0.163746 9.30953 1.46648 0.14044 0.042151 0.239637 -0.277492 11.86815 15.58893 12.00019 -0.174448 -0.031452 -0.027197 4.26246 14.53565 1.27591 -0.400000 0.352547 -0.348701 10.05447 5.34161 10.65050 0.039904 -0.032361 0.095809 2.17003 10.58328 16.89187 0.042168 0.007015 0.052778 8.24782 12.75790 1.28643 0.048733 -0.004720 -0.267560 5.76638 1.22458 10.65429 -0.190254 0.056068 0.178477 ----------------------------------------------------------------------------------- total drift: 0.046772 -0.054956 0.081026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3186.3013362316 eV energy without entropy= -3186.1825867656 energy(sigma->0) = -3186.26175308 d Force = 0.3181241E+00[ 0.361E-01, 0.600E+00] d Energy = 0.3078656E+00 0.103E-01 d Force = 0.8316712E+02[ 0.825E+02, 0.839E+02] d Ewald = 0.8317075E+02-0.364E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1117675E+01 (-0.1989860E+02) number of electron 1496.0000174 magnetization augmentation part 61.4959159 magnetization free energy = -0.318741900847E+04 energy without entropy= -0.318729513678E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.6504239E+00 (-0.6735556E+00) number of electron 1496.0000169 magnetization augmentation part 61.5034173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3104 0.3104 free energy = -0.318806943236E+04 energy without entropy= -0.318803126908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1849022E+00 (-0.2039941E+00) number of electron 1496.0000174 magnetization augmentation part 61.5329796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4562 0.7387 0.1737 free energy = -0.318788453018E+04 energy without entropy= -0.318784320821E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1085452E+00 (-0.6100074E-01) number of electron 1496.0000176 magnetization augmentation part 61.1429230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3507 0.8348 0.1735 0.0439 free energy = -0.318799307535E+04 energy without entropy= -0.318770598111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.1718390E+00 (-0.2463286E+00) number of electron 1496.0000173 magnetization augmentation part 61.5059825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4020 0.9956 0.3952 0.1747 0.0425 free energy = -0.318782123634E+04 energy without entropy= -0.318770094475E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 6) --------------------------------------- eigenvalue-minimisations : 2871 total energy-change (2. order) :-0.1033659E-01 (-0.4965734E-01) number of electron 1496.0000172 magnetization augmentation part 61.5122922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5572 1.5023 0.8838 0.1814 0.1751 0.0434 free energy = -0.318783157293E+04 energy without entropy= -0.318773690232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 7) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) :-0.1535773E-01 (-0.3927330E-01) number of electron 1496.0000174 magnetization augmentation part 61.5122056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6066 2.0217 0.9799 0.2585 0.0434 0.1860 0.1503 free energy = -0.318784693066E+04 energy without entropy= -0.318777017965E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 8) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2153326E-01 (-0.2743854E-01) number of electron 1496.0000170 magnetization augmentation part 61.4895237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5760 2.1489 0.9988 0.3317 0.0434 0.2064 0.1630 0.1400 free energy = -0.318782539740E+04 energy without entropy= -0.318767936263E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 9) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.2117026E-01 (-0.1012323E-01) number of electron 1496.0000172 magnetization augmentation part 61.4969982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5754 2.2306 0.9605 0.6093 0.2835 0.0434 0.1748 0.1695 0.1315 free energy = -0.318780422713E+04 energy without entropy= -0.318764910689E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 10) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.6746040E-03 (-0.1580333E-02) number of electron 1496.0000172 magnetization augmentation part 61.5007003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 2.3036 0.9365 0.9365 0.3196 0.0434 0.2114 0.1858 0.1587 0.1317 free energy = -0.318780490174E+04 energy without entropy= -0.318767687317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 11) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1907117E-02 (-0.5462935E-03) number of electron 1496.0000173 magnetization augmentation part 61.4998305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5999 2.3351 1.0777 1.0777 0.4810 0.3196 0.0434 0.1881 0.1881 0.1567 0.1318 free energy = -0.318780299462E+04 energy without entropy= -0.318765629130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 12) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5841459E-05 (-0.2412836E-03) number of electron 1496.0000172 magnetization augmentation part 61.4996029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5975 2.3517 1.1922 1.1922 0.5829 0.3348 0.0434 0.2210 0.1318 0.1921 0.1570 0.1734 free energy = -0.318780300046E+04 energy without entropy= -0.318766054530E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 13) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4595500E-03 (-0.1047451E-03) number of electron 1496.0000173 magnetization augmentation part 61.5014302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6066 2.3520 1.4439 1.1464 0.7011 0.4569 0.3090 0.0434 0.1318 0.1929 0.1836 0.1558 0.1629 free energy = -0.318780254091E+04 energy without entropy= -0.318766547483E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4924127E-03 (-0.2822360E-04) number of electron 1496.0000173 magnetization augmentation part 61.5007507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 2.3853 1.6255 1.0542 0.7768 0.7768 0.4046 0.3113 0.0434 0.1915 0.1882 0.1318 0.1553 0.1615 free energy = -0.318780204850E+04 energy without entropy= -0.318766551690E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 15) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.4471215E-03 (-0.1010947E-04) number of electron 1496.0000173 magnetization augmentation part 61.5011842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 2.4622 1.7358 1.0536 1.0536 0.8559 0.4708 0.3576 0.3065 0.0434 0.1913 0.1882 0.1318 0.1553 0.1616 free energy = -0.318780160138E+04 energy without entropy= -0.318766595048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 16) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) : 0.6363476E-03 ( 0.3000351E-05) number of electron 1496.0000172 magnetization augmentation part 61.5016258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 2.4627 1.4639 1.2952 1.0368 1.0368 0.7499 0.4399 0.3361 0.3117 0.0434 0.1918 0.1877 0.1318 0.1616 0.1553 free energy = -0.318780096503E+04 energy without entropy= -0.318766841715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 17) --------------------------------------- eigenvalue-minimisations : 1755 total energy-change (2. order) : 0.6349910E-03 ( 0.1377575E-05) number of electron 1496.0000172 magnetization augmentation part 61.5021642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.4372 1.3853 1.3853 0.9729 0.9729 0.6828 0.4408 0.4408 0.0434 0.3460 0.3056 0.1915 0.1879 0.1318 0.1616 0.1553 free energy = -0.318780033004E+04 energy without entropy= -0.318767097696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 18) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) : 0.1598407E-03 (-0.9505043E-06) number of electron 1496.0000172 magnetization augmentation part 61.5022806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6562 2.4469 1.3904 1.3904 1.0133 1.0133 0.7276 0.7276 0.4814 0.4458 0.0434 0.3388 0.3092 0.1318 0.1916 0.1879 0.1553 0.1616 free energy = -0.318780017020E+04 energy without entropy= -0.318767150639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 19) --------------------------------------- eigenvalue-minimisations : 1161 total energy-change (2. order) :-0.1628235E-03 ( 0.1249036E-06) number of electron 1496.0000172 magnetization augmentation part 61.5021334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7686 2.0030 2.4664 1.3738 1.3738 1.2743 1.2743 0.8109 0.8109 0.4880 0.4403 0.3373 0.3099 0.0434 0.1916 0.1878 0.1318 0.1616 0.1553 free energy = -0.318780033302E+04 energy without entropy= -0.318767091153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 20) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) :-0.8727395E-03 ( 0.8713230E-05) number of electron 1496.0000172 magnetization augmentation part 61.5013137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 4.2925 2.5210 1.5427 1.5427 1.2001 1.2001 0.8200 0.8200 0.7077 0.6256 0.4421 0.3378 0.3097 0.0434 0.1916 0.1878 0.1318 0.1616 0.1553 free energy = -0.318780120576E+04 energy without entropy= -0.318766763877E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 21) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.1533552E-02 ( 0.3810052E-04) number of electron 1496.0000173 magnetization augmentation part 61.4996378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 6.6213 2.5526 1.7558 1.3640 1.0401 1.0401 0.8571 0.8571 0.7844 0.7844 0.4707 0.4407 0.0434 0.3377 0.3098 0.1318 0.1916 0.1878 0.1616 0.1553 free energy = -0.318780273931E+04 energy without entropy= -0.318766090221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 22) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1405535E-02 ( 0.6127680E-04) number of electron 1496.0000173 magnetization augmentation part 61.4980946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 6.5660 2.5517 1.7306 1.4231 1.0453 1.0453 0.9711 0.9711 0.8082 0.8082 0.4882 0.4412 0.3377 0.3098 0.0434 0.1916 0.1878 0.1318 0.1616 0.1553 0.1936 free energy = -0.318780414485E+04 energy without entropy= -0.318765343714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 23) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.9208296E-04 (-0.7664802E-05) number of electron 1496.0000173 magnetization augmentation part 61.4980835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 7.1460 2.5895 1.8070 1.4410 1.1113 1.1113 0.5930 0.8655 0.8655 0.7693 0.7693 0.5989 0.5482 0.4416 0.0434 0.3377 0.3098 0.1318 0.1916 0.1878 0.1616 0.1553 free energy = -0.318780423693E+04 energy without entropy= -0.318765311221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 24) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) :-0.3981511E-03 (-0.6828344E-06) number of electron 1496.0000172 magnetization augmentation part 61.4978215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 7.2367 2.5944 1.3074 1.9112 1.5682 1.2395 1.2395 0.9293 0.9293 0.8944 0.7868 0.6430 0.6430 0.4993 0.4414 0.0434 0.3377 0.3098 0.1318 0.1916 0.1878 0.1616 0.1553 free energy = -0.318780463508E+04 energy without entropy= -0.318765151626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 25) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.1628180E-03 (-0.9167072E-05) number of electron 1496.0000172 magnetization augmentation part 61.4981437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 8.5037 2.6025 2.0571 1.5413 0.8192 0.8192 1.2168 1.2168 0.9707 0.8737 0.8737 0.7616 0.7063 0.7063 0.5011 0.4414 0.0434 0.3377 0.3098 0.1318 0.1916 0.1878 0.1616 0.1553 free energy = -0.318780479790E+04 energy without entropy= -0.318765243497E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 26) --------------------------------------- eigenvalue-minimisations : 1917 total energy-change (2. order) :-0.2405530E-03 (-0.6622118E-06) number of electron 1496.0000172 magnetization augmentation part 61.4979095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 8.6359 2.5987 2.0558 1.5624 0.9271 0.9271 1.2164 1.2164 0.9820 0.8749 0.8749 0.7637 0.7009 0.7009 0.5011 0.4414 0.3377 0.3098 0.0434 0.1916 0.1878 0.1318 0.1553 0.1616 0.0920 free energy = -0.318780503845E+04 energy without entropy= -0.318765109227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 27) --------------------------------------- eigenvalue-minimisations : 1206 total energy-change (2. order) : 0.3558744E-05 (-0.4257781E-06) number of electron 1496.0000172 magnetization augmentation part 61.4979095 magnetization free energy = -0.318780503490E+04 energy without entropy= -0.318765086433E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4435 2 -54.4094 3 -54.5673 4 -53.8429 5 -53.7936 6 -54.2056 7 -56.8986 8 -56.7184 9 -56.0052 10 -53.9135 11 -55.2532 12 -53.8598 13 -53.8091 14 -53.7730 15 -54.1092 16 -54.9782 17 -54.9070 18 -55.5164 19 -54.6452 20 -54.4156 21 -54.4358 22 -54.1825 23 -55.7642 24 -55.5169 25 -53.9226 26 -53.9139 27 -53.9665 28 -54.0169 29 -54.3868 30 -54.6766 31 -54.4334 32 -54.0203 33 -54.6765 34 -54.3660 35 -55.7195 36 -55.1668 37 -53.9576 38 -53.7409 39 -53.8221 40 -53.5102 41 -53.8234 42 -53.3457 43 -53.6713 44 -54.7257 45 -54.8078 46 -54.7471 47 -54.5144 48 -54.4898 49 -54.9030 50 -57.0006 51 -56.7879 52 -57.7732 53 -54.2135 54 -53.9005 55 -54.1108 56 -53.7012 57 -53.4637 58 -53.9031 59 -54.7176 60 -54.5638 61 -55.3841 62 -54.3143 63 -54.2094 64 -54.4061 65 -54.2948 66 -55.6733 67 -55.3033 68 -53.8488 69 -53.9044 70 -53.8711 71 -53.9141 72 -54.0788 73 -54.2442 74 -53.6302 75 -53.1085 76 -53.1040 77 -53.0198 78 -55.1024 79 -55.2204 80 -53.8051 81 -53.7191 82 -53.9502 83 -53.7438 84 -53.4635 85 -53.5192 86 -55.0018 87 -54.1196 88 -54.1229 89 -53.3452 90 -54.6172 91 -54.0798 92 -54.1042 93 -56.7558 94 -56.7313 95 -56.4370 96 -54.7196 97 -54.0008 98 -53.9659 99 -54.1691 100 -54.5141 101 -54.3034 102 -54.4807 103 -55.0487 104 -55.3919 105 -54.3625 106 -54.1865 107 -54.4979 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-0.112762 0.035840 3.27912 3.70390 6.44288 -0.030521 -0.005267 -0.071079 1.62303 4.36370 6.54788 0.107731 0.067569 -0.037685 0.09538 1.71112 4.28463 -0.081986 0.102139 -0.055193 0.80502 3.19329 3.65529 0.149037 0.072558 0.047025 16.93024 3.25312 5.10163 -0.058787 0.201981 -0.111702 5.17257 10.72878 13.87139 -0.042820 -0.121987 0.026890 1.89081 7.08005 14.78595 0.045478 -0.323662 0.106793 3.53966 6.91922 12.85689 -0.092297 -0.182138 0.052678 7.54803 8.62401 10.76959 -0.093119 -0.128438 0.124109 5.31957 6.02540 13.44617 0.015293 -0.037185 0.098689 7.04014 4.18755 13.15633 -0.023689 0.154289 0.110383 10.02060 7.24960 9.66106 -0.183646 -0.098380 0.117106 9.50949 3.67688 11.89828 0.127306 0.030835 0.177223 13.87831 5.42873 8.19043 0.161514 0.076409 0.104372 11.93541 6.62223 9.30843 0.111040 0.071424 0.087824 10.72157 2.84246 10.95905 0.019651 0.146731 -0.014349 12.74644 1.81686 10.16361 -0.066857 0.002576 0.015227 13.58795 15.72986 9.20600 0.067894 -0.025634 0.122269 12.84518 0.65421 8.53475 -0.130017 -0.090708 0.011370 16.62748 2.48773 9.10527 0.030815 0.102496 0.151845 -0.38011 0.70294 10.77827 0.368529 -0.216723 -0.304115 -0.49168 13.22733 7.43713 -0.821784 -0.297393 -0.278538 1.58207 14.71587 10.52036 0.156150 -0.269856 0.452169 3.13113 15.81000 8.92447 0.161964 -0.454977 0.223145 6.06597 15.18154 3.07545 0.274975 0.204659 -0.168997 5.70583 15.03004 5.42285 0.816125 0.023628 0.312552 2.04170 12.93235 4.78112 0.256545 -0.293097 0.007543 2.36133 13.16251 2.36243 -0.056242 -0.001056 -0.127295 15.29796 12.85208 9.48699 0.221633 0.105421 -0.087541 14.60198 13.66800 8.10716 0.138690 0.140956 -0.196853 14.01958 13.98621 9.68890 -0.005152 0.223712 -0.015270 0.71166 16.47523 12.24934 -0.064220 0.107018 -0.317223 0.43163 14.74979 11.77609 0.570840 -0.444377 -0.214977 16.83052 15.40836 13.13201 0.175238 -0.051402 0.512814 8.48970 15.10354 11.81291 0.136681 0.133386 0.011528 3.93058 14.85133 10.00049 0.133710 -0.119911 -0.084942 4.84104 13.01967 11.08154 -0.030007 -0.200298 -0.108959 6.44949 10.64270 15.12768 0.210953 0.253218 0.100838 5.86184 14.24103 14.16656 0.324132 0.031638 0.098234 7.26317 15.34771 16.11891 -0.230214 -0.091511 0.306856 7.15011 10.91219 1.17358 0.116540 -0.131884 -0.062563 8.96455 14.69846 0.75468 0.157797 -0.122921 -0.138690 8.16325 11.38581 5.52031 0.147473 -0.010064 0.090548 7.61670 11.07661 3.18988 0.205286 0.086971 0.047087 9.19768 15.03271 2.43577 0.151624 -0.086192 -0.073212 9.82277 15.24570 4.80134 0.139266 0.085507 -0.084054 5.61245 11.22868 7.76153 0.246632 0.330738 -0.055832 8.04675 11.26679 7.24269 0.175199 -0.189521 0.211437 7.66546 15.37384 6.55355 0.039501 0.217154 -0.204309 5.16109 15.35749 7.08140 0.076047 -0.097038 -0.051475 0.65272 14.59121 5.77982 0.124688 -0.205194 -0.215187 2.55624 11.40242 6.33196 0.104524 0.153902 0.446283 0.80626 10.36953 5.12844 0.286491 0.164805 0.334384 0.88611 9.33676 1.54938 -0.058912 -0.236739 0.103160 16.67146 10.29631 3.34495 0.104880 -0.052949 0.203285 0.34437 14.23949 1.85463 -0.185079 -0.134351 -0.045429 1.48765 13.25249 -0.12454 -0.104269 -0.094112 -0.018951 2.88686 0.34830 6.95911 0.526662 -0.517399 -0.590670 3.44361 16.25930 5.74890 -0.587919 0.035134 0.494163 3.95483 16.30380 7.42293 -0.314858 -0.189626 0.253043 2.43794 11.96082 9.61957 0.199351 -0.081338 -0.473915 1.31854 13.12017 9.98340 -0.298396 -0.146803 0.053896 2.97977 13.26961 10.54916 -0.128099 0.257065 -0.333020 6.10675 3.94130 8.90314 0.068179 0.013432 -0.161104 5.59216 2.22622 10.68288 -0.081909 -0.141350 0.056246 0.14072 4.18424 16.90424 0.136038 0.132674 -0.100592 16.01599 7.45608 2.93752 0.032142 -0.163377 0.051631 0.14672 12.12209 13.94526 -0.016829 -0.171271 0.054981 8.92930 16.68026 9.40567 -0.292743 -0.185574 0.115876 14.46472 11.42098 12.16337 -0.151845 0.037456 -0.003324 16.14587 7.23711 11.06278 -0.544605 1.063882 -0.112031 13.52078 5.47902 5.92374 0.087467 -0.011133 0.059748 4.53850 4.98418 4.32333 0.043879 -0.003617 -0.122109 8.34166 2.79945 15.56083 0.222539 0.196719 -0.010066 10.83799 0.57027 1.59444 0.258394 -0.909738 -0.683334 14.68292 15.42064 2.42060 0.060812 -0.203727 -0.264740 16.13777 8.65244 0.30001 0.268747 -0.043959 -0.105561 6.55580 15.10503 1.20217 -1.533540 0.025173 -0.574195 2.00326 15.32837 1.19860 0.238849 -0.140789 -0.336214 1.34536 16.54504 10.05628 0.113955 0.204123 0.337344 4.81985 0.02472 2.66304 -0.054522 -0.263343 0.065295 3.59273 12.26955 16.13591 0.900347 2.723928 0.089907 1.76313 8.27588 0.27052 0.084508 0.259365 -0.247332 14.37175 2.98266 8.43336 0.133262 0.206846 -0.028971 4.25093 12.86703 6.28386 0.311300 -0.306415 -0.326189 7.64085 1.42207 11.85878 0.182059 0.038192 0.023686 3.85581 0.58687 9.54125 -0.482900 0.169010 -0.356562 9.31393 13.50649 6.64587 0.184324 0.217178 -0.125645 16.75920 12.90284 3.98406 -0.053886 -0.084764 0.062496 10.32504 6.25100 14.51465 -0.083838 0.120786 0.222123 12.14952 5.65829 12.62841 -0.012239 0.043393 0.476395 12.69273 10.31399 5.76247 -0.044622 0.053992 -0.062922 11.21742 11.04539 7.24234 -0.163771 0.082308 0.103997 15.35314 5.68245 12.77538 -0.281687 0.312422 0.071592 14.53604 2.52198 11.81966 0.061211 0.357749 -0.199012 4.83535 14.44297 12.43968 -0.182370 0.372561 0.561231 5.87837 0.83923 13.23475 0.471475 0.389561 0.249880 4.49248 8.26423 11.24696 -0.056096 -0.145980 -0.037110 6.15905 9.64533 12.11266 -0.146209 -0.182543 0.069605 5.92526 11.80076 12.41359 -0.095591 -0.099090 -0.289443 8.09843 11.51041 12.13119 0.132180 0.384670 0.256882 14.59519 16.79523 14.87810 0.261963 0.015786 0.125248 16.88932 5.74851 1.49189 0.033970 0.029814 0.188531 13.49792 17.03577 6.25212 -0.007888 0.039760 0.019274 15.34480 9.19865 12.10695 0.182508 0.124061 0.311835 13.04464 11.22704 16.26470 -0.162618 -0.164991 0.225301 9.30143 1.47165 0.13639 -0.118552 0.198221 -0.363914 11.86047 15.59241 11.99562 -0.048786 -0.265293 -0.045133 4.24657 14.53855 1.27178 0.407806 0.385391 -0.243891 10.05413 5.34226 10.65669 -0.045621 0.048705 0.120099 2.17319 10.57858 16.89479 -0.030643 0.061912 0.083575 8.25286 12.75501 1.28167 0.104467 -0.072028 -0.093501 5.77075 1.22655 10.65122 -0.000603 0.146764 0.282985 ----------------------------------------------------------------------------------- total drift: 0.076469 -0.069455 0.048358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3187.8050348954 eV energy without entropy= -3187.6508643339 energy(sigma->0) = -3187.75364471 d Force = 0.1510935E+01[ 0.658E+00, 0.236E+01] d Energy = 0.1503699E+01 0.724E-02 d Force = 0.1966401E+03[ 0.194E+03, 0.199E+03] d Ewald = 0.1966037E+03 0.365E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.503699 1 .order -1.510935 -2.363661 -0.658209 (g-gl).g = 0.943E+01 g.g = 0.101E+02 gl.gl = 0.974E+01 g(Force) = 0.101E+02 g(Stress)= 0.000E+00 ortho = 0.235E+00 gamma = 0.96814 trial = 0.22786 opt step = 0.31905 (harmonic = 0.31579) maximal distance =0.06336466 next E = -3187.936282 (d E = -1.63495) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7929133E-01 (-0.3181205E+01) number of electron 1496.0000183 magnetization augmentation part 61.4987041 magnetization free energy = -0.318788432979E+04 energy without entropy= -0.318772888376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.9642572E-01 (-0.1002412E+00) number of electron 1496.0000182 magnetization augmentation part 61.4879627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2782 0.2782 free energy = -0.318798075551E+04 energy without entropy= -0.318787401723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3683964E-01 (-0.1674744E-01) number of electron 1496.0000183 magnetization augmentation part 61.4941945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4622 0.7682 0.1563 free energy = -0.318794391588E+04 energy without entropy= -0.318783836588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.5313580E-02 (-0.3417014E-02) number of electron 1496.0000183 magnetization augmentation part 61.4712743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3525 0.7288 0.1671 0.1617 free energy = -0.318793860230E+04 energy without entropy= -0.318780802649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 5) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.8574852E-02 (-0.3584446E-02) number of electron 1496.0000183 magnetization augmentation part 61.5004131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 1.4355 0.8025 0.1635 0.1339 free energy = -0.318793002744E+04 energy without entropy= -0.318781692614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.4081335E-01 (-0.2055821E-01) number of electron 1496.0000185 magnetization augmentation part 61.3562070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 1.6014 0.9260 0.1779 0.1474 0.0585 free energy = -0.318797084079E+04 energy without entropy= -0.318777524764E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 7) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.4164976E-01 (-0.4889794E-01) number of electron 1496.0000183 magnetization augmentation part 61.5092125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5565 1.8482 0.9028 0.2124 0.1757 0.1432 0.0567 free energy = -0.318792919103E+04 energy without entropy= -0.318785029467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2837416E-03 (-0.5265922E-02) number of electron 1496.0000182 magnetization augmentation part 61.4976618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 2.1151 0.9366 0.5155 0.2009 0.1544 0.1320 0.0573 free energy = -0.318792947478E+04 energy without entropy= -0.318782028389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 9) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) :-0.2383668E-03 (-0.9287149E-03) number of electron 1496.0000183 magnetization augmentation part 61.4988933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5670 2.2454 0.9333 0.6115 0.2294 0.1739 0.1551 0.1303 0.0572 free energy = -0.318792971314E+04 energy without entropy= -0.318781590622E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 10) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.1514963E-02 (-0.2797500E-03) number of electron 1496.0000183 magnetization augmentation part 61.4966062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5607 2.3177 0.8615 0.6898 0.4534 0.2174 0.1707 0.1474 0.1312 0.0572 free energy = -0.318792819818E+04 energy without entropy= -0.318782163077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3690643E-03 (-0.6118037E-04) number of electron 1496.0000183 magnetization augmentation part 61.4921880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.3236 1.0178 1.0178 0.6169 0.3290 0.1961 0.1709 0.1485 0.1308 0.0572 free energy = -0.318792782912E+04 energy without entropy= -0.318781339246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 12) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1173710E-03 (-0.4154658E-04) number of electron 1496.0000183 magnetization augmentation part 61.4879904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 2.3153 1.1767 1.1767 0.6243 0.3759 0.0572 0.2318 0.1951 0.1308 0.1484 0.1686 free energy = -0.318792771174E+04 energy without entropy= -0.318781085643E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 13) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4615955E-05 (-0.2218978E-04) number of electron 1496.0000183 magnetization augmentation part 61.4866158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6081 2.3198 1.4423 1.1587 0.5937 0.5937 0.3216 0.0572 0.1984 0.1308 0.1484 0.1714 0.1610 free energy = -0.318792771636E+04 energy without entropy= -0.318781034715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 14) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) : 0.1902934E-04 (-0.8950417E-05) number of electron 1496.0000183 magnetization augmentation part 61.4853985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 2.4157 1.6258 1.0191 1.0191 0.6596 0.4697 0.3029 0.0572 0.1978 0.1308 0.1720 0.1483 0.1573 free energy = -0.318792769733E+04 energy without entropy= -0.318780854064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 15) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9652606E-05 (-0.4244041E-05) number of electron 1496.0000183 magnetization augmentation part 61.4853985 magnetization free energy = -0.318792768768E+04 energy without entropy= -0.318780928814E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4313 2 -54.3924 3 -54.5695 4 -53.8348 5 -53.7657 6 -54.2162 7 -56.8940 8 -56.7157 9 -56.0009 10 -53.9309 11 -55.2820 12 -53.8745 13 -53.8077 14 -53.7922 15 -54.1215 16 -54.9893 17 -54.9201 18 -55.5244 19 -54.6510 20 -54.4257 21 -54.4423 22 -54.1897 23 -55.7761 24 -55.5375 25 -53.9423 26 -53.9319 27 -53.9773 28 -54.0287 29 -54.3988 30 -54.6965 31 -54.4344 32 -54.0349 33 -54.6843 34 -54.3720 35 -55.7332 36 -55.1628 37 -53.9538 38 -53.7382 39 -53.8136 40 -53.5023 41 -53.8329 42 -53.3576 43 -53.6660 44 -54.7439 45 -54.8146 46 -54.7517 47 -54.5227 48 -54.4937 49 -54.9069 50 -57.0037 51 -56.7349 52 -57.7786 53 -54.2200 54 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5.71237 15.02424 5.41999 0.823908 0.029329 0.323467 2.04486 12.92436 4.78274 0.383516 -0.236939 -0.059093 2.36007 13.16089 2.36304 0.004972 0.037201 -0.058999 15.29945 12.85477 9.48407 0.221231 0.104967 -0.081111 14.60690 13.67437 8.10594 0.128464 0.135145 -0.217697 14.02071 13.98979 9.68640 -0.001122 0.211253 -0.019292 0.70961 16.48172 12.24239 -0.086045 0.069551 -0.296718 0.44130 14.75563 11.78091 0.593529 -0.554040 -0.277006 16.83858 15.41050 13.13087 0.119288 -0.078537 0.690263 8.49318 15.10416 11.80969 0.159217 0.144561 0.040624 3.93027 14.85343 9.99510 0.146513 -0.118956 -0.059806 4.84190 13.02012 11.08554 -0.013529 -0.180029 -0.112563 6.45074 10.64248 15.12612 0.219388 0.274617 0.100820 5.85629 14.23335 14.17057 0.386450 0.067207 0.124341 7.25504 15.34449 16.12434 -0.204468 -0.128725 0.288107 7.15162 10.91093 1.17059 0.111561 -0.148477 -0.041144 8.96919 14.69581 0.75220 0.150607 -0.144604 -0.147065 8.16769 11.38652 5.52127 0.138492 -0.016832 0.100888 7.61814 11.07768 3.19104 0.194732 0.053941 0.046248 9.19999 15.03227 2.43314 0.152946 -0.107784 -0.058558 9.82578 15.24682 4.79760 0.139012 0.090437 -0.074454 5.61762 11.22665 7.76523 0.269373 0.397273 -0.061948 8.04968 11.26926 7.24541 0.203669 -0.226284 0.198927 7.66690 15.37459 6.55332 0.038252 0.234625 -0.211868 5.16235 15.35502 7.07837 0.027179 -0.033202 -0.063940 0.66192 14.58406 5.77383 0.052842 -0.192825 -0.224965 2.55727 11.40848 6.33850 0.134014 0.119463 0.460912 0.81119 10.37462 5.13784 0.277576 0.143548 0.305479 0.88531 9.33421 1.54999 -0.044826 -0.245820 0.091030 16.67230 10.29422 3.34650 0.097957 -0.059636 0.211399 0.34007 14.23566 1.85238 -0.189561 -0.091212 -0.036316 1.48355 13.24917 -0.12661 -0.104069 -0.080939 -0.018499 2.89787 0.36363 6.94381 0.463691 -0.634174 -0.524184 3.43931 16.25817 5.75086 -0.593816 0.041540 0.470461 3.94547 16.29763 7.41611 -0.225044 -0.148120 0.334066 2.43927 11.96021 9.62313 0.226492 -0.142721 -0.510537 1.31753 13.10910 9.99173 -0.288963 -0.097859 -0.004185 2.97513 13.26769 10.54238 -0.017506 0.302314 -0.193850 6.10977 3.94113 8.89809 0.056184 0.016297 -0.162189 5.58895 2.22750 10.68686 -0.054809 -0.210062 0.054439 0.14099 4.18781 16.89987 0.273289 -0.054902 -0.159657 16.01609 7.45190 2.93978 0.134370 0.037702 0.229877 0.14716 12.12488 13.94313 -0.028289 -0.184469 0.075068 8.92796 16.68051 9.40210 -0.230883 -0.213465 0.146179 14.46263 11.42081 12.16328 -0.126474 -0.087930 -0.081803 16.16129 7.23112 11.05970 -1.579248 2.456379 -0.138059 13.52049 5.47854 5.92575 0.080168 0.009629 0.061054 4.53977 4.98419 4.32152 0.040434 0.029704 -0.119969 8.33879 2.80173 15.55503 0.440644 0.109713 0.185492 10.83689 0.55769 1.58047 0.238709 -0.965055 -0.614888 14.68611 15.42194 2.41783 0.058233 -0.242042 -0.257170 16.14488 8.65026 0.29819 0.234644 -0.033486 -0.034753 6.55393 15.10432 1.20080 -1.317679 -0.008420 -0.488944 2.00494 15.32283 1.19365 -0.074887 -0.089982 -0.196386 1.35453 16.54783 10.05746 0.063367 0.084613 0.256567 4.82197 0.02389 2.66468 -0.270018 -0.290465 0.199596 3.58720 12.25945 16.13297 1.515790 4.441285 0.195938 1.76405 8.27073 0.27763 0.277545 0.717494 -0.692737 14.37090 2.98027 8.43670 0.190612 0.264769 -0.086918 4.25760 12.86081 6.28021 0.371760 -0.270791 -0.247384 7.64978 1.42893 11.85820 -0.425538 -0.528127 -0.461028 3.85445 0.58452 9.54506 -0.172047 0.084509 -0.178838 9.31427 13.51041 6.64402 0.191609 0.216496 -0.077061 16.75647 12.90035 3.98136 -0.038699 -0.088439 0.151145 10.32428 6.25129 14.51922 -0.013291 0.039563 0.295837 12.14469 5.65678 12.63776 0.037799 0.025646 0.475830 12.68890 10.31433 5.76225 -0.033512 0.050202 -0.070320 11.21565 11.04544 7.24228 -0.175474 0.092285 0.111404 15.35266 5.69135 12.76949 -0.339594 0.277484 0.133704 14.53706 2.52086 11.82476 0.082565 0.336693 -0.257316 4.83668 14.43987 12.44170 -0.251711 0.467497 0.694304 5.88243 0.85572 13.23853 0.501562 0.225751 0.336912 4.49240 8.26109 11.24723 -0.065899 -0.154667 -0.022903 6.15530 9.64499 12.11456 -0.162608 -0.235754 0.084899 5.92844 11.79950 12.41354 -0.081021 -0.066173 -0.299800 8.10154 11.51439 12.14022 0.174121 0.343385 0.183772 14.59654 16.79585 14.88300 0.243063 0.012902 0.118577 16.88718 5.74453 1.49230 0.071248 0.074906 0.274774 13.49512 17.03556 6.25284 -0.004359 0.064990 0.010457 15.34914 9.20277 12.10478 0.116639 0.090425 0.231320 13.04129 11.22968 16.26331 -0.146687 -0.220129 0.248820 9.29819 1.47372 0.13477 -0.171586 0.169904 -0.383346 11.85740 15.59380 11.99380 0.007807 -0.359588 -0.052652 4.24021 14.53971 1.27013 0.725065 0.382977 -0.190839 10.05399 5.34252 10.65916 -0.083319 0.073279 0.134258 2.17446 10.57671 16.89596 -0.066465 0.086338 0.103979 8.25488 12.75385 1.27977 0.124254 -0.102662 -0.026356 5.77250 1.22734 10.64999 0.066487 0.188362 0.321771 ----------------------------------------------------------------------------------- total drift: 0.062270 -0.054411 0.036730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3187.9276876788 eV energy without entropy= -3187.8092881365 energy(sigma->0) = -3187.88822116 d Force = 0.1377450E+00[ 0.121E-01, 0.263E+00] d Energy = 0.1226528E+00 0.151E-01 d Force = 0.7737555E+02[ 0.770E+02, 0.777E+02] d Ewald = 0.7737377E+02 0.178E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1039227E+01 (-0.1856610E+02) number of electron 1496.0000318 magnetization augmentation part 61.4852260 magnetization free energy = -0.318896692401E+04 energy without entropy= -0.318886112405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.4883156E+00 (-0.5690609E+00) number of electron 1496.0000320 magnetization augmentation part 61.5043786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 0.3579 free energy = -0.318945523962E+04 energy without entropy= -0.318936291031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.6461971E-01 (-0.1625573E+00) number of electron 1496.0000316 magnetization augmentation part 61.4747450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4875 0.8112 0.1639 free energy = -0.318939061991E+04 energy without entropy= -0.318930996988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2489054E-01 (-0.7657532E-01) number of electron 1496.0000318 magnetization augmentation part 61.4953151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4772 0.9565 0.3077 0.1673 free energy = -0.318936572937E+04 energy without entropy= -0.318922517991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 5) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1982528E-01 (-0.2106955E-01) number of electron 1496.0000317 magnetization augmentation part 61.5064719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 1.1433 0.7297 0.1623 0.1623 free energy = -0.318934590410E+04 energy without entropy= -0.318924880239E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 6) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.3254436E-01 (-0.2802139E-02) number of electron 1496.0000318 magnetization augmentation part 61.4798804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 1.7656 0.9574 0.3286 0.1895 0.1369 free energy = -0.318931335974E+04 energy without entropy= -0.318920243168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 7) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.2670860E-01 (-0.2316552E-01) number of electron 1496.0000318 magnetization augmentation part 61.4333086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 2.1174 0.9577 0.2839 0.2147 0.1353 0.1587 free energy = -0.318934006834E+04 energy without entropy= -0.318917111805E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 8) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3559060E-01 (-0.3035023E-01) number of electron 1496.0000317 magnetization augmentation part 61.4962560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6427 2.2145 0.9176 0.6211 0.2355 0.2127 0.1358 0.1619 free energy = -0.318930447774E+04 energy without entropy= -0.318917450508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 9) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.7989320E-03 (-0.7603277E-03) number of electron 1496.0000318 magnetization augmentation part 61.5003798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.2663 0.9331 0.9331 0.2631 0.2069 0.2069 0.1362 0.1641 free energy = -0.318930367881E+04 energy without entropy= -0.318920578942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 10) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.2132581E-02 (-0.5687307E-03) number of electron 1496.0000318 magnetization augmentation part 61.4710801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.3081 1.0283 1.0283 0.3617 0.1902 0.1902 0.1969 0.1359 0.1610 free energy = -0.318930154623E+04 energy without entropy= -0.318917066953E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1634034E-02 (-0.3986884E-03) number of electron 1496.0000318 magnetization augmentation part 61.4778107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 2.3167 1.1758 1.1758 0.6771 0.2949 0.2144 0.2144 0.1362 0.1777 0.1587 free energy = -0.318929991220E+04 energy without entropy= -0.318917933686E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 12) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.5806023E-03 (-0.2884736E-03) number of electron 1496.0000318 magnetization augmentation part 61.4959335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6252 2.3147 1.2354 1.2354 0.6874 0.3191 0.2001 0.2001 0.1362 0.1576 0.2014 0.1895 free energy = -0.318930049280E+04 energy without entropy= -0.318919268694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 13) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) : 0.3493636E-03 (-0.5213772E-04) number of electron 1496.0000317 magnetization augmentation part 61.4925005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 2.3201 1.3909 1.1883 0.6548 0.3936 0.2843 0.2110 0.2110 0.2085 0.1363 0.1709 0.1580 free energy = -0.318930014343E+04 energy without entropy= -0.318918818794E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3316067E-03 (-0.3110447E-04) number of electron 1496.0000318 magnetization augmentation part 61.4860185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 2.3923 1.4991 1.0865 1.0865 0.7389 0.3638 0.2458 0.2202 0.2202 0.1800 0.1362 0.1567 0.1520 free energy = -0.318929981183E+04 energy without entropy= -0.318918359287E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 15) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.6675938E-05 (-0.1471576E-04) number of electron 1496.0000318 magnetization augmentation part 61.4874564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 2.5820 1.8680 1.1276 1.0411 1.0411 0.7029 0.3505 0.2409 0.2196 0.2196 0.1797 0.1362 0.1567 0.1519 free energy = -0.318929981850E+04 energy without entropy= -0.318918302698E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 16) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1162515E-04 (-0.1567196E-04) number of electron 1496.0000318 magnetization augmentation part 61.4812685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.5524 1.7967 1.2721 1.0196 1.0196 0.7181 0.4124 0.3124 0.2182 0.2182 0.2333 0.1797 0.1362 0.1566 0.1519 free energy = -0.318929980688E+04 energy without entropy= -0.318917709083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 17) --------------------------------------- eigenvalue-minimisations : 1350 total energy-change (2. order) : 0.2769116E-04 (-0.3291065E-05) number of electron 1496.0000318 magnetization augmentation part 61.4835102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 2.6121 1.8973 1.2913 1.0410 1.0410 0.8115 0.6869 0.4457 0.3377 0.2188 0.2188 0.2372 0.1797 0.1362 0.1566 0.1519 free energy = -0.318929977919E+04 energy without entropy= -0.318917931995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 18) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.2472400E-05 (-0.6431136E-06) number of electron 1496.0000318 magnetization augmentation part 61.4835102 magnetization free energy = -0.318929978166E+04 energy without entropy= -0.318917924143E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4285 2 -54.3789 3 -54.5793 4 -53.8480 5 -53.7695 6 -54.2144 7 -56.8915 8 -56.7222 9 -55.9948 10 -53.9237 11 -55.3142 12 -53.8845 13 -53.7959 14 -53.7900 15 -54.1243 16 -54.9906 17 -54.9126 18 -55.5109 19 -54.6311 20 -54.4140 21 -54.4265 22 -54.1818 23 -55.7675 24 -55.5334 25 -53.9147 26 -53.9169 27 -53.9663 28 -54.0262 29 -54.3876 30 -54.6946 31 -54.4303 32 -54.0518 33 -54.6784 34 -54.3582 35 -55.7340 36 -55.1609 37 -53.9426 38 -53.7321 39 -53.7973 40 -53.4946 41 -53.8418 42 -53.3666 43 -53.6569 44 -54.7647 45 -54.8358 46 -54.7630 47 -54.5456 48 -54.5086 49 -54.9185 50 -57.0106 51 -56.7686 52 -57.7934 53 -54.2329 54 -53.9162 55 -54.1300 56 -53.7269 57 -53.4799 58 -53.9234 59 -54.7334 60 -54.5836 61 -55.3963 62 -54.3312 63 -54.2142 64 -54.4164 65 -54.3003 66 -55.6809 67 -55.3171 68 -53.8688 69 -53.9210 70 -53.8853 71 -53.9225 72 -54.0901 73 -54.2487 74 -53.6501 75 -53.1037 76 -53.1027 77 -53.0188 78 -55.0924 79 -55.2178 80 -53.8078 81 -53.7132 82 -53.9385 83 -53.7327 84 -53.4687 85 -53.5326 86 -54.9926 87 -54.1044 88 -54.1014 89 -53.3659 90 -54.5926 91 -54.0825 92 -54.1116 93 -56.7108 94 -56.7271 95 -56.4271 96 -54.7097 97 -53.9990 98 -53.9656 99 -54.1756 100 -54.5203 101 -54.3124 102 -54.4995 103 -55.0482 104 -55.3907 105 -54.3654 106 -54.1841 107 -54.4926 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0.096405 12.84338 0.64618 8.54307 -0.104666 -0.032016 0.004829 16.61931 2.48739 9.11073 0.098246 0.070834 0.154221 -0.36297 0.69553 10.76656 0.303922 -0.191779 -0.170794 -0.49071 13.23599 7.41454 -0.681049 -0.134951 -0.051045 1.60313 14.70356 10.51738 0.035671 -0.121616 0.321966 3.14857 15.76832 8.90795 0.383844 -0.067350 0.376649 6.06529 15.18973 3.07053 0.127432 0.093776 -0.095720 5.73585 15.01245 5.41784 0.513766 -0.224787 0.002671 2.05604 12.90480 4.78545 0.517415 -0.176872 -0.159883 2.35748 13.15792 2.36363 0.097204 0.097215 0.009608 15.30518 12.86166 9.47698 0.201854 0.098767 -0.064744 14.61873 13.68932 8.10081 0.103943 0.112683 -0.198788 14.02308 13.99981 9.68095 -0.014363 0.171678 -0.018207 0.70430 16.49615 12.22429 0.023605 0.217700 -0.221605 0.46861 14.76128 11.78772 0.312367 -0.135976 -0.146846 16.85690 15.41406 13.13667 0.142425 0.006427 0.642234 8.50236 15.10718 11.80343 0.377375 0.178226 0.245310 3.93137 14.85643 9.98309 0.307403 -0.143867 0.035512 4.84353 13.01891 11.09258 -0.055547 -0.214053 -0.084954 6.45595 10.64526 15.12403 0.182883 0.224622 0.090553 5.84923 14.21806 14.18047 0.013316 0.269356 0.053168 7.23558 15.33623 16.13915 -0.113572 -0.271254 0.212119 7.15611 10.90652 1.16384 0.103094 -0.158557 -0.033160 8.98072 14.68853 0.74528 0.200690 0.002904 -0.069076 8.17864 11.38782 5.52448 0.106570 -0.048387 0.138816 7.62347 11.08056 3.19403 0.140250 -0.057813 0.020878 9.20663 15.03008 2.42691 0.159225 -0.142445 -0.027512 9.83373 15.25023 4.78887 0.124486 0.079037 -0.059349 5.63165 11.22712 7.77226 0.213420 0.305949 -0.053824 8.05825 11.27175 7.25345 0.143459 -0.127067 0.190849 7.67037 15.37896 6.55031 -0.025295 0.130135 -0.060660 5.16532 15.34946 7.07126 -0.176180 0.242106 -0.182894 0.68181 14.56680 5.75858 -0.131630 -0.137051 -0.487817 2.56101 11.42258 6.35767 0.177338 0.028151 0.448390 0.82481 10.38700 5.16116 0.224243 0.068939 0.192405 0.88311 9.32597 1.55234 -0.048214 -0.076802 0.113265 16.67522 10.28914 3.35226 0.108905 -0.069019 0.190529 0.32883 14.22654 1.84723 -0.192051 -0.026941 -0.029406 1.47372 13.24123 -0.13116 -0.071478 -0.115843 -0.006308 2.92645 0.38823 6.90553 0.235944 -0.430228 -0.317872 3.42322 16.25631 5.76055 -0.441162 0.019246 0.082443 3.92317 16.28295 7.40578 -0.049981 0.009218 0.375081 2.44476 11.95724 9.62454 0.271505 -0.272006 -0.512384 1.31200 13.08472 10.00914 -0.140707 -0.051228 -0.130800 2.96518 13.26726 10.52587 0.239460 0.391085 0.106544 6.11677 3.94098 8.88557 0.059501 -0.017063 -0.185530 5.58157 2.22770 10.69584 -0.043187 -0.169564 0.054905 0.14480 4.19466 16.88879 0.152882 0.089232 -0.095671 16.01790 7.44361 2.94725 0.348836 0.438951 0.583297 0.14775 12.12854 13.93955 -0.066597 -0.154770 0.110769 8.92241 16.67849 9.39634 0.022792 -0.150306 0.191369 14.45677 11.41941 12.16212 -0.162575 0.100014 -0.063487 16.17487 7.24774 11.05160 -1.277480 2.028472 -0.176606 13.52083 5.47766 5.93067 0.019247 0.064718 0.057669 4.54290 4.98457 4.31631 -0.038878 0.084701 -0.153514 8.33801 2.80779 15.54508 0.342561 0.085887 0.199587 10.83744 0.51985 1.54387 0.109665 -1.033279 -0.500340 14.69348 15.42181 2.40897 0.091031 -0.141900 -0.149096 16.16257 8.64530 0.29396 0.171739 -0.049076 0.232652 6.53438 15.10273 1.19212 1.304841 -0.283918 0.437030 2.00759 15.31014 1.18096 -1.048930 0.017996 0.256231 1.37448 16.55468 10.06298 -0.024469 -0.229463 0.110770 4.82319 0.01871 2.67048 -0.407949 -0.230826 0.294022 3.59361 12.29100 16.12912 -0.515148 -1.273047 -0.178030 1.76926 8.26845 0.28432 0.189464 0.502331 -0.458521 14.37137 2.97841 8.44267 0.321361 0.188273 -0.076243 4.27601 12.84457 6.26963 0.448392 -0.408644 0.085103 7.66343 1.43702 11.85151 -0.564068 -0.747031 -0.619877 3.84958 0.58059 9.55092 0.380000 -0.083329 0.122459 9.31726 13.52121 6.63923 0.051895 0.178050 0.053298 16.75029 12.89407 3.97750 -0.021199 -0.062576 0.277129 10.32253 6.25238 14.53232 -0.047009 0.066118 0.285626 12.13501 5.65394 12.66300 -0.016841 0.058226 0.407296 12.68049 10.31564 5.76095 -0.031492 0.051546 -0.075706 11.20986 11.04666 7.24349 -0.158508 0.109425 0.103354 15.34763 5.71331 12.75873 -0.323957 0.220998 0.100742 14.54018 2.52250 11.83240 0.132015 0.275596 -0.355000 4.83649 14.43893 12.45419 -0.257807 0.454849 0.535419 5.89690 0.89296 13.25044 0.494936 0.015532 0.451906 4.49146 8.25266 11.24755 -0.081215 -0.171071 0.037957 6.14550 9.64148 12.11957 -0.165096 -0.264792 0.112091 5.93415 11.79607 12.40988 -0.051104 -0.046518 -0.267406 8.11013 11.52680 12.16134 0.241585 0.241317 -0.024874 14.60225 16.79731 14.89466 -0.010498 0.114546 0.070945 16.88354 5.73708 1.49640 0.096960 0.133896 0.305168 13.48919 17.03589 6.25450 -0.084311 0.058378 0.010537 15.35962 9.21248 12.10297 -0.025898 -0.071346 -0.177607 13.03251 11.23260 16.26333 -0.174108 -0.211180 0.074237 9.28935 1.48007 0.12683 -0.362374 -0.105369 -0.108684 11.85106 15.59246 11.98934 -0.177982 -0.270756 -0.065605 4.23549 14.54669 1.26440 0.912948 0.117227 0.243955 10.05271 5.34393 10.66594 -0.057038 0.092589 0.114478 2.17632 10.57379 16.89964 -0.036173 -0.225853 0.047076 8.26058 12.75021 1.27547 0.156273 -0.138544 0.051895 5.77696 1.23124 10.65124 0.170628 -0.076460 0.326425 ----------------------------------------------------------------------------------- total drift: 0.033698 -0.006554 0.056911 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3189.2997816600 eV energy without entropy= -3189.1792414304 energy(sigma->0) = -3189.25960158 d Force = 0.1391535E+01[ 0.713E+00, 0.207E+01] d Energy = 0.1372094E+01 0.194E-01 d Force = 0.2070739E+03[ 0.205E+03, 0.209E+03] d Ewald = 0.2070347E+03 0.392E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.372094 1 .order -1.391535 -2.069657 -0.713413 (g-gl).g = 0.788E+01 g.g = 0.831E+01 gl.gl = 0.101E+02 g(Force) = 0.831E+01 g(Stress)= 0.000E+00 ortho = 0.132E+00 gamma = 0.77670 trial = 0.24609 opt step = 0.39636 (harmonic = 0.37554) maximal distance =0.05998394 next E = -3189.513162 (d E = -1.58547) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.8367947E-01 (-0.6903329E+01) number of electron 1496.0000326 magnetization augmentation part 61.4844994 magnetization free energy = -0.318938345866E+04 energy without entropy= -0.318927030095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1818105E+00 (-0.2025202E+00) number of electron 1496.0000330 magnetization augmentation part 61.4965788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3456 0.3456 free energy = -0.318956526920E+04 energy without entropy= -0.318945109739E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2322531E-01 (-0.5227927E-01) number of electron 1496.0000327 magnetization augmentation part 61.4590989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4331 0.7229 0.1434 free energy = -0.318954204388E+04 energy without entropy= -0.318942066150E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3222854E-02 (-0.3868200E-01) number of electron 1496.0000327 magnetization augmentation part 61.4994051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4595 0.9349 0.2876 0.1562 free energy = -0.318953882103E+04 energy without entropy= -0.318939571540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 5) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1040006E-01 (-0.3395541E-02) number of electron 1496.0000328 magnetization augmentation part 61.5075034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4364 0.9875 0.4101 0.1740 0.1740 free energy = -0.318952842097E+04 energy without entropy= -0.318942757824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1536788E-01 (-0.2684037E-02) number of electron 1496.0000329 magnetization augmentation part 61.4901060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6490 1.7464 0.9018 0.2792 0.1844 0.1331 free energy = -0.318951305309E+04 energy without entropy= -0.318939777643E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1926592E-01 (-0.8029016E-02) number of electron 1496.0000328 magnetization augmentation part 61.4128111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 2.0294 0.9245 0.2081 0.2081 0.1335 0.1667 free energy = -0.318953231901E+04 energy without entropy= -0.318933306050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2611880E-01 (-0.1332109E-01) number of electron 1496.0000327 magnetization augmentation part 61.4922401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5981 2.1471 0.9176 0.4117 0.2109 0.2109 0.1574 0.1310 free energy = -0.318950620021E+04 energy without entropy= -0.318938758630E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 9) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.2633406E-02 (-0.8691525E-03) number of electron 1496.0000328 magnetization augmentation part 61.4805571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6057 2.2296 0.8395 0.8395 0.2805 0.1832 0.1832 0.1326 0.1574 free energy = -0.318950883361E+04 energy without entropy= -0.318939146093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1406809E-03 (-0.4438710E-03) number of electron 1496.0000328 magnetization augmentation part 61.4874453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6145 2.2966 1.0116 1.0116 0.3468 0.2030 0.2030 0.1804 0.1462 0.1316 free energy = -0.318950869293E+04 energy without entropy= -0.318938679753E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1626996E-04 (-0.2772998E-03) number of electron 1496.0000328 magnetization augmentation part 61.4945386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 2.3157 1.2013 1.2013 0.5755 0.3272 0.1961 0.1961 0.1746 0.1322 0.1471 free energy = -0.318950870920E+04 energy without entropy= -0.318939824119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.6573960E-03 (-0.1038478E-03) number of electron 1496.0000328 magnetization augmentation part 61.4837595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6213 2.3180 1.2461 1.2461 0.6477 0.3159 0.2230 0.1912 0.1912 0.1760 0.1321 0.1466 free energy = -0.318950805181E+04 energy without entropy= -0.318938618664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 13) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1967137E-04 (-0.5095819E-04) number of electron 1496.0000328 magnetization augmentation part 61.4821620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6079 2.3295 1.2070 1.2070 0.7093 0.4952 0.3490 0.1945 0.1945 0.1769 0.1321 0.1465 0.1535 free energy = -0.318950803214E+04 energy without entropy= -0.318938454412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 14) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) :-0.3533870E-04 (-0.2982338E-04) number of electron 1496.0000328 magnetization augmentation part 61.4890471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 2.4025 1.7115 1.0120 1.0120 0.7408 0.3355 0.3355 0.1930 0.1930 0.1761 0.1321 0.1459 0.1524 free energy = -0.318950806747E+04 energy without entropy= -0.318938990695E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 15) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) : 0.9102779E-04 (-0.1378093E-04) number of electron 1496.0000328 magnetization augmentation part 61.4832180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 2.4946 1.5319 1.5319 0.9903 0.7101 0.7101 0.3191 0.3191 0.1926 0.1926 0.1760 0.1321 0.1456 0.1526 free energy = -0.318950797645E+04 energy without entropy= -0.318938440696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 16) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.1010514E-04 (-0.4216677E-05) number of electron 1496.0000328 magnetization augmentation part 61.4858099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.5932 1.7610 1.3453 0.9249 0.9249 0.7206 0.5191 0.3179 0.3179 0.1926 0.1926 0.1761 0.1321 0.1456 0.1526 free energy = -0.318950798655E+04 energy without entropy= -0.318938663616E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 17) --------------------------------------- eigenvalue-minimisations : 1422 total energy-change (2. order) : 0.6906193E-05 (-0.1159207E-05) number of electron 1496.0000328 magnetization augmentation part 61.4858099 magnetization free energy = -0.318950797965E+04 energy without entropy= -0.318938531048E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4279 2 -54.3700 3 -54.5851 4 -53.8567 5 -53.7725 6 -54.2127 7 -56.8884 8 -56.7270 9 -55.9908 10 -53.9178 11 -55.3327 12 -53.8900 13 -53.7879 14 -53.7871 15 -54.1253 16 -54.9909 17 -54.9075 18 -55.5023 19 -54.6184 20 -54.4062 21 -54.4164 22 -54.1765 23 -55.7619 24 -55.5308 25 -53.8984 26 -53.9080 27 -53.9594 28 -54.0250 29 -54.3810 30 -54.6932 31 -54.4282 32 -54.0623 33 -54.6757 34 -54.3500 35 -55.7349 36 -55.1598 37 -53.9357 38 -53.7285 39 -53.7876 40 -53.4903 41 -53.8481 42 -53.3720 43 -53.6515 44 -54.7773 45 -54.8483 46 -54.7697 47 -54.5595 48 -54.5175 49 -54.9255 50 -57.0140 51 -56.7890 52 -57.8029 53 -54.2420 54 -53.9230 55 -54.1393 56 -53.7404 57 -53.4902 58 -53.9335 59 -54.7400 60 -54.5923 61 -55.4003 62 -54.3369 63 -54.2151 64 -54.4195 65 -54.3014 66 -55.6829 67 -55.3221 68 -53.8771 69 -53.9276 70 -53.8913 71 -53.9253 72 -54.0937 73 -54.2479 74 -53.6511 75 -53.0946 76 -53.0938 77 -53.0105 78 -55.0783 79 -55.2157 80 -53.8080 81 -53.7103 82 -53.9333 83 -53.7291 84 -53.4694 85 -53.5349 86 -54.9900 87 -54.0962 88 -54.0883 89 -53.3643 90 -54.5766 91 -54.0811 92 -54.1104 93 -56.6939 94 -56.7264 95 -56.4261 96 -54.7029 97 -54.0015 98 -53.9675 99 -54.1806 100 -54.5229 101 -54.3179 102 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14.76473 11.79188 0.141344 0.103508 -0.077088 16.86809 15.41623 13.14022 0.157013 0.060378 0.608889 8.50797 15.10902 11.79960 0.516469 0.198434 0.374586 3.93203 14.85827 9.97576 0.407940 -0.160695 0.097206 4.84452 13.01817 11.09688 -0.080578 -0.234673 -0.068010 6.45913 10.64697 15.12276 0.161365 0.195121 0.084060 5.84492 14.20872 14.18651 -0.229769 0.389752 0.007461 7.22369 15.33118 16.14819 -0.052308 -0.359062 0.160287 7.15886 10.90383 1.15971 0.098184 -0.163834 -0.028692 8.98776 14.68409 0.74105 0.232568 0.095013 -0.021415 8.18533 11.38862 5.52644 0.087625 -0.067213 0.161812 7.62673 11.08232 3.19585 0.106151 -0.126998 0.005163 9.21069 15.02873 2.42311 0.163000 -0.163268 -0.008479 9.83859 15.25231 4.78355 0.115282 0.071877 -0.050236 5.64023 11.22740 7.77655 0.180380 0.249641 -0.048098 8.06347 11.27326 7.25837 0.106613 -0.066916 0.185172 7.67249 15.38162 6.54847 -0.063462 0.069296 0.029130 5.16713 15.34606 7.06692 -0.305636 0.417655 -0.260634 0.69396 14.55626 5.74928 -0.238112 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12.16142 -0.184881 0.214627 -0.051407 16.18316 7.25788 11.04665 -1.077695 1.748382 -0.201012 13.52104 5.47712 5.93368 -0.018175 0.098262 0.055392 4.54481 4.98480 4.31313 -0.086436 0.118667 -0.171840 8.33754 2.81150 15.53900 0.286128 0.071213 0.211904 10.83777 0.49675 1.52153 0.025575 -1.061822 -0.443462 14.69797 15.42173 2.40356 0.112792 -0.083017 -0.084641 16.17337 8.64227 0.29138 0.131452 -0.058915 0.399155 6.52244 15.10176 1.18683 3.341621 -0.498393 1.155522 2.00920 15.30239 1.17321 -1.696263 0.079534 0.551290 1.38667 16.55887 10.06635 -0.081494 -0.418254 0.023208 4.82394 0.01555 2.67403 -0.493585 -0.188675 0.354621 3.59752 12.31026 16.12678 -1.257898 -3.425922 -0.311778 1.77245 8.26707 0.28841 0.131876 0.358065 -0.305324 14.37166 2.97727 8.44631 0.401795 0.141834 -0.069967 4.28725 12.83465 6.26316 0.497587 -0.493894 0.296236 7.67176 1.44196 11.84742 -0.643413 -0.877216 -0.713503 3.84660 0.57819 9.55450 0.696663 -0.177616 0.289521 9.31908 13.52780 6.63630 -0.032378 0.153290 0.134942 16.74652 12.89024 3.97515 -0.008807 -0.049243 0.362790 10.32146 6.25305 14.54031 -0.067204 0.080835 0.282923 12.12910 5.65220 12.67841 -0.042358 0.075103 0.365887 12.67536 10.31644 5.76016 -0.030422 0.053446 -0.079144 11.20632 11.04740 7.24422 -0.147535 0.120258 0.098584 15.34455 5.72672 12.75216 -0.314739 0.188554 0.083748 14.54209 2.52350 11.83706 0.164896 0.236198 -0.423020 4.83636 14.43835 12.46181 -0.262682 0.446187 0.437108 5.90574 0.91570 13.25771 0.488474 -0.128671 0.516698 4.49088 8.24752 11.24774 -0.090043 -0.182186 0.074903 6.13952 9.63933 12.12263 -0.165486 -0.282244 0.128509 5.93764 11.79398 12.40765 -0.030301 -0.034798 -0.248597 8.11538 11.53438 12.17423 0.282550 0.180008 -0.152259 14.60573 16.79819 14.90179 -0.163124 0.179531 0.042766 16.88132 5.73253 1.49890 0.114353 0.168916 0.325233 13.48557 17.03609 6.25551 -0.132776 0.053636 0.010619 15.36603 9.21841 12.10186 -0.113873 -0.163065 -0.422106 13.02715 11.23438 16.26335 -0.188868 -0.207144 -0.028059 9.28396 1.48394 0.12198 -0.469615 -0.281782 0.064263 11.84719 15.59163 11.98662 -0.290862 -0.216515 -0.072495 4.23261 14.55095 1.26090 1.012506 -0.050270 0.509248 10.05193 5.34480 10.67008 -0.040625 0.104916 0.102476 2.17746 10.57201 16.90189 -0.077790 -0.446612 0.059868 8.26407 12.74798 1.27285 0.176705 -0.157018 0.100613 5.77968 1.23361 10.65200 0.231994 -0.235081 0.327245 ----------------------------------------------------------------------------------- total drift: 0.001578 -0.022647 0.034311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3189.5079796460 eV energy without entropy= -3189.3853104810 energy(sigma->0) = -3189.46708992 d Force = 0.2107508E+00[-0.141E-01, 0.436E+00] d Energy = 0.2081980E+00 0.255E-02 d Force = 0.1249140E+03[ 0.124E+03, 0.125E+03] d Ewald = 0.1249071E+03 0.695E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9409640E+00 (-0.1923311E+02) number of electron 1496.0000271 magnetization augmentation part 61.4852588 magnetization free energy = -0.319044895060E+04 energy without entropy= -0.319032999733E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7746943E+00 (-0.7068497E+00) number of electron 1496.0000270 magnetization augmentation part 61.2830931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1308 0.1308 free energy = -0.319122364492E+04 energy without entropy= -0.319100812541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.2950413E+00 (-0.6196783E+00) number of electron 1496.0000273 magnetization augmentation part 61.5317659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3053 0.4860 0.1246 free energy = -0.319092860365E+04 energy without entropy= -0.319077785151E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) : 0.5591908E-01 (-0.3696183E-01) number of electron 1496.0000274 magnetization augmentation part 61.5052702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4040 0.8597 0.1761 0.1761 free energy = -0.319087268457E+04 energy without entropy= -0.319075916760E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 5) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2770169E-01 (-0.3440894E-01) number of electron 1496.0000273 magnetization augmentation part 61.4874415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5079 1.1212 0.6013 0.1546 0.1546 free energy = -0.319084498288E+04 energy without entropy= -0.319065338387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1489295E-01 (-0.4100811E-01) number of electron 1496.0000273 magnetization augmentation part 61.5082048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 1.8330 0.9085 0.2033 0.1507 0.1507 free energy = -0.319085987583E+04 energy without entropy= -0.319075319968E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3170819E-01 (-0.2632196E-01) number of electron 1496.0000273 magnetization augmentation part 61.4888178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 2.0926 0.9377 0.3593 0.1562 0.1562 0.1581 free energy = -0.319082816764E+04 energy without entropy= -0.319070059799E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 8) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.8678107E-02 (-0.3483289E-02) number of electron 1496.0000273 magnetization augmentation part 61.4838109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 2.1973 0.8988 0.6664 0.1549 0.1549 0.1839 0.1649 free energy = -0.319081948954E+04 energy without entropy= -0.319062964379E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5465217E-02 (-0.5125674E-02) number of electron 1496.0000272 magnetization augmentation part 61.4864570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6139 2.2504 0.8751 0.8751 0.2731 0.1552 0.1552 0.1747 0.1521 free energy = -0.319081402432E+04 energy without entropy= -0.319064604787E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 10) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1151497E-02 (-0.1895376E-02) number of electron 1496.0000273 magnetization augmentation part 61.4931703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 2.2897 0.9836 0.9836 0.4246 0.1555 0.1555 0.1831 0.1738 0.1425 free energy = -0.319081287282E+04 energy without entropy= -0.319066022680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1016034E-02 (-0.3774067E-03) number of electron 1496.0000273 magnetization augmentation part 61.4922052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.2930 1.1387 1.1387 0.6934 0.3147 0.1988 0.1557 0.1557 0.1603 0.1396 free energy = -0.319081185679E+04 energy without entropy= -0.319065226902E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1205915E-02 (-0.4985543E-04) number of electron 1496.0000273 magnetization augmentation part 61.4932476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6471 2.3039 1.2460 1.2460 0.8321 0.3876 0.2872 0.2045 0.1560 0.1560 0.1584 0.1402 free energy = -0.319081065087E+04 energy without entropy= -0.319065772921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 13) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1150928E-02 (-0.6127903E-04) number of electron 1496.0000273 magnetization augmentation part 61.4934349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6442 2.3331 1.5966 1.0818 0.7708 0.6319 0.3259 0.2030 0.1558 0.1558 0.1399 0.1584 0.1770 free energy = -0.319080949995E+04 energy without entropy= -0.319065769805E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1039936E-02 (-0.2753412E-04) number of electron 1496.0000273 magnetization augmentation part 61.4938671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.3565 1.3569 1.3569 0.8156 0.8156 0.4536 0.2990 0.1558 0.1558 0.1401 0.1579 0.1960 0.1960 free energy = -0.319080846001E+04 energy without entropy= -0.319066297132E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 15) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1275683E-02 ( 0.2488167E-04) number of electron 1496.0000273 magnetization augmentation part 61.4935948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6029 2.3384 1.3339 1.3339 0.7555 0.7555 0.4280 0.2606 0.2606 0.2020 0.1559 0.1559 0.1398 0.1578 0.1629 free energy = -0.319080718433E+04 energy without entropy= -0.319066652734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 16) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.5090478E-05 (-0.6083044E-05) number of electron 1496.0000273 magnetization augmentation part 61.4935948 magnetization free energy = -0.319080718942E+04 energy without entropy= -0.319066684813E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the 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5.72851 -0.208214 -0.038221 -0.590791 2.56886 11.44359 6.39144 0.128925 -0.059039 0.422137 0.84745 10.40597 5.19772 0.129574 -0.094198 -0.016069 0.87923 9.31377 1.55725 -0.044735 0.037602 0.142297 16.68088 10.28064 3.36289 0.122838 -0.078231 0.155727 0.30974 14.21290 1.83918 -0.179972 -0.049499 -0.036754 1.45830 13.22776 -0.13802 -0.062219 -0.163550 0.054167 2.97080 0.42202 6.84553 -0.052837 -0.089091 -0.045520 3.39516 16.25350 5.77353 -0.120786 -0.105678 -0.670844 3.88997 16.26200 7.39440 0.217566 0.244377 0.361634 2.45629 11.94896 9.62110 0.313949 -0.491382 -0.455882 1.30315 13.04769 10.03313 -0.117068 0.009784 -0.243617 2.95452 13.27150 10.50417 0.408941 0.410480 0.306164 6.12801 3.94035 8.86451 0.103855 -0.084930 -0.208427 5.57003 2.22639 10.71002 0.010770 -0.141062 0.061762 0.15141 4.20691 16.87144 -0.106639 0.376592 0.005030 16.02583 7.43854 2.96730 0.199780 -0.272778 -0.014442 0.14767 12.13258 13.93558 -0.075857 -0.106511 0.123350 8.91594 16.67426 9.39000 0.358550 0.013876 0.183433 14.44590 11.41963 12.15982 -0.223686 0.430310 0.034470 16.18369 7.29180 11.03717 1.386983 -1.488327 -0.192031 13.52115 5.47739 5.93871 -0.074377 0.102745 0.058397 4.54668 4.98643 4.30658 -0.115084 0.107564 -0.183443 8.33994 2.81773 15.53234 -0.230005 0.159397 -0.081516 10.83854 0.45118 1.48379 -0.072639 -0.915181 -0.550873 14.70583 15.42071 2.39467 0.151129 0.071427 -0.031877 16.19071 8.63717 0.29190 0.112967 0.003551 0.160283 6.54110 15.09492 1.19156 -0.259889 -0.086878 -0.199624 1.99317 15.29184 1.16777 0.009299 -0.071575 -0.221577 1.40374 16.56049 10.07157 -0.129961 -0.351939 -0.035338 4.81968 0.00884 2.68310 -0.051462 -0.002476 0.085518 3.58964 12.30148 16.11993 -1.072085 -2.944449 -0.262187 1.77857 8.26891 0.29111 -0.298627 -0.708976 0.668600 14.37644 2.97714 8.45092 0.333606 0.076125 0.075790 4.30921 12.81467 6.25685 0.266757 -0.569343 0.258731 7.67706 1.43973 11.83366 0.458525 0.094444 0.094364 3.84977 0.57273 9.56291 -0.023397 0.085789 -0.131594 9.32141 13.53918 6.63345 -0.138459 0.109143 0.139026 16.74086 12.88406 3.97561 -0.025060 0.038968 0.261728 10.31915 6.25491 14.55517 -0.133415 0.140497 0.256607 12.11993 5.65046 12.70510 -0.163686 0.115078 0.242112 12.66746 10.31820 5.75813 -0.044997 0.065162 -0.065518 11.19951 11.04980 7.24637 -0.113615 0.123821 0.075738 15.33661 5.74853 12.74339 -0.197518 0.153986 -0.052369 14.54669 2.52753 11.83935 0.209489 0.184566 -0.441270 4.83334 14.44234 12.47779 -0.165109 0.270335 0.017823 5.92406 0.94782 13.27404 0.453812 -0.092440 0.475259 4.48906 8.23796 11.24883 -0.091979 -0.193901 0.102177 6.12890 9.63311 12.12853 -0.113618 -0.197281 0.113363 5.94245 11.79052 12.40166 0.000175 -0.062058 -0.163947 8.12618 11.54751 12.19158 0.236068 0.165915 -0.291769 14.60910 16.80145 14.91275 -0.220383 0.172469 0.036458 16.87929 5.72765 1.50613 -0.014770 0.138928 0.132062 13.47879 17.03696 6.25711 -0.131487 0.027971 0.011217 15.37423 9.22538 12.09566 -0.109599 -0.173710 -0.366127 13.01720 11.23476 16.26307 -0.179741 -0.096418 -0.133393 9.27091 1.48660 0.11553 -0.234399 -0.435089 0.192083 11.83832 15.58807 11.98183 -0.280471 0.146127 -0.194790 4.23935 14.55669 1.26126 0.404173 0.032707 0.201274 10.05033 5.34721 10.67729 0.057254 0.048393 0.070418 2.17829 10.56455 16.90585 -0.106945 -0.279098 0.142645 8.27112 12.74300 1.27007 0.191179 -0.189580 0.055210 5.78621 1.23456 10.65667 -0.057421 -0.222524 0.162803 ----------------------------------------------------------------------------------- total drift: -0.028387 -0.036468 0.047290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3190.8071894169 eV energy without entropy= -3190.6668481330 energy(sigma->0) = -3190.76040899 d Force = 0.1289557E+01[ 0.680E+00, 0.190E+01] d Energy = 0.1299210E+01-0.965E-02 d Force = 0.2257500E+03[ 0.224E+03, 0.227E+03] d Ewald = 0.2257583E+03-0.822E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.299210 1 .order -1.289557 -1.899491 -0.679622 (g-gl).g = 0.818E+01 g.g = 0.854E+01 gl.gl = 0.831E+01 g(Force) = 0.854E+01 g(Stress)= 0.000E+00 ortho =-0.939E-01 gamma = 0.98468 trial = 0.22489 opt step = 0.34175 (harmonic = 0.35018) maximal distance =0.05154368 next E = -3190.985122 (d E = -1.47714) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9007358E-01 (-0.5198724E+01) number of electron 1496.0000208 magnetization augmentation part 61.4903307 magnetization free energy = -0.319089725791E+04 energy without entropy= -0.319074938654E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.2082284E+00 (-0.2120541E+00) number of electron 1496.0000207 magnetization augmentation part 61.4362136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1748 0.1748 free energy = -0.319110548626E+04 energy without entropy= -0.319096954174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1174943E+00 (-0.1149647E+00) number of electron 1496.0000209 magnetization augmentation part 61.5049524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3982 0.6390 0.1574 free energy = -0.319098799194E+04 energy without entropy= -0.319084990562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.3291231E-01 (-0.6152699E-02) number of electron 1496.0000207 magnetization augmentation part 61.4859383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4159 0.9096 0.1690 0.1690 free energy = -0.319102090425E+04 energy without entropy= -0.319083853005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 5) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2788966E-01 (-0.1599951E-01) number of electron 1496.0000209 magnetization augmentation part 61.4974298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6278 1.4255 0.7710 0.1670 0.1478 free energy = -0.319099301459E+04 energy without entropy= -0.319086476680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 6) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.1265821E-01 (-0.1402403E-01) number of electron 1496.0000207 magnetization augmentation part 61.4827082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 1.8208 0.8356 0.1790 0.1790 0.1336 free energy = -0.319100567280E+04 energy without entropy= -0.319090088531E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 7) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1612740E-01 (-0.5754624E-02) number of electron 1496.0000208 magnetization augmentation part 61.4673228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6191 1.9580 0.7477 0.5302 0.1986 0.1399 0.1399 free energy = -0.319098954540E+04 energy without entropy= -0.319084304846E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 8) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.3122133E-03 (-0.3782526E-02) number of electron 1496.0000209 magnetization augmentation part 61.4952655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6247 2.1916 0.9290 0.6217 0.1959 0.1520 0.1520 0.1308 free energy = -0.319098985761E+04 energy without entropy= -0.319085948095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2369135E-02 (-0.2151934E-02) number of electron 1496.0000208 magnetization augmentation part 61.4663924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.2799 0.9237 0.9237 0.3471 0.1851 0.1544 0.1364 0.1156 free energy = -0.319098748847E+04 energy without entropy= -0.319083900485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 10) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1838107E-02 (-0.2930059E-02) number of electron 1496.0000208 magnetization augmentation part 61.4958257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 2.3144 1.0204 1.0204 0.3973 0.2195 0.1693 0.1576 0.1354 0.1139 free energy = -0.319098565037E+04 energy without entropy= -0.319086057831E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 11) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) :-0.1058025E-02 (-0.1683175E-03) number of electron 1496.0000208 magnetization augmentation part 61.4933457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6130 2.3581 1.1613 1.1613 0.4011 0.2809 0.1811 0.1811 0.1520 0.1360 0.1168 free energy = -0.319098670839E+04 energy without entropy= -0.319085724759E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.4492716E-03 (-0.4063842E-04) number of electron 1496.0000208 magnetization augmentation part 61.4936091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 2.3967 1.3764 1.1844 0.4590 0.4590 0.3324 0.1828 0.1153 0.1358 0.1572 0.1532 free energy = -0.319098625912E+04 energy without entropy= -0.319085888734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 13) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.3600812E-03 (-0.3567370E-04) number of electron 1496.0000208 magnetization augmentation part 61.4919127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6463 2.4129 1.6677 1.0809 0.6398 0.6398 0.3513 0.2210 0.1806 0.1155 0.1357 0.1527 0.1582 free energy = -0.319098589904E+04 energy without entropy= -0.319085995383E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 14) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.1985841E-03 (-0.2567115E-04) number of electron 1496.0000208 magnetization augmentation part 61.4882379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6299 2.3707 1.3194 1.3194 0.8343 0.6482 0.4445 0.3136 0.1155 0.1967 0.1816 0.1357 0.1524 0.1571 free energy = -0.319098570046E+04 energy without entropy= -0.319085507590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 15) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) : 0.2239394E-05 (-0.1130725E-04) number of electron 1496.0000208 magnetization augmentation part 61.4867809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 2.3885 1.5276 1.5276 0.9253 0.9253 0.5377 0.4857 0.3029 0.1974 0.1811 0.1155 0.1357 0.1571 0.1523 free energy = -0.319098569822E+04 energy without entropy= -0.319085423558E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3255488E-04 (-0.3924716E-05) number of electron 1496.0000208 magnetization augmentation part 61.4858593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.4139 1.6911 1.6911 0.9859 0.9859 0.5740 0.5740 0.4412 0.3039 0.1155 0.1974 0.1810 0.1357 0.1571 0.1523 free energy = -0.319098573077E+04 energy without entropy= -0.319085379551E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 17) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.1008050E-04 (-0.1507788E-05) number of electron 1496.0000208 magnetization augmentation part 61.4861921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.5454 1.6463 1.6463 1.1330 1.1330 0.8372 0.5559 0.4664 0.3664 0.3027 0.1974 0.1810 0.1155 0.1357 0.1523 0.1571 free energy = -0.319098574085E+04 energy without entropy= -0.319085383749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 18) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.4393994E-05 (-0.6086112E-06) number of electron 1496.0000208 magnetization augmentation part 61.4861921 magnetization free energy = -0.319098574525E+04 energy without entropy= -0.319085397698E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4461 2 -54.3685 3 -54.5898 4 -53.8701 5 -53.7799 6 -54.1956 7 -56.9021 8 -56.6677 9 -55.9825 10 -53.8841 11 -55.3567 12 -53.8918 13 -53.7578 14 -53.7573 15 -54.1041 16 -54.9782 17 -54.8733 18 -55.4809 19 -54.5944 20 -54.3971 21 -54.3974 22 -54.1630 23 -55.7424 24 -55.5094 25 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108 -54.4070 109 -55.8336 110 -56.2147 111 -55.3686 112 -55.1988 113 -54.6540 114 -54.3128 115 -55.2228 116 -54.7232 117 -54.0343 118 -54.0630 119 -53.6659 120 -54.1654 121 -54.5733 122 -54.6831 123 -53.3202 124 -53.4388 125 -53.4438 126 -53.6866 127 -53.3309 128 -53.3829 129 -54.9908 130 -54.6920 131 -54.4947 132 -54.4377 133 -54.5448 134 -54.4034 135 -54.5475 136 -56.6470 137 -56.9863 138 -55.7612 139 -54.5736 140 -53.9042 141 -54.2397 142 -54.9308 143 -54.0580 144 -54.2564 145 -54.7703 146 -54.6661 147 -55.4651 148 -54.1464 149 -54.2917 150 -53.9729 151 -53.8445 152 -54.6096 153 -55.0560 154 -53.8030 155 -53.7270 156 -53.6923 157 -53.5092 158 -53.9082 159 -54.0336 160 -54.0538 161 -53.4296 162 -53.3976 163 -53.0685 164 -55.4569 165 -55.5065 166 -54.1621 167 -53.9731 168 -54.2810 169 -54.1773 170 -52.9392 171 -53.3003 172 -55.2658 173 -54.4365 174 -54.5916 175 -54.3429 176 -54.2044 177 -54.2372 178 -54.4632 179 -56.7666 180 -56.7272 181 -57.3019 182 -53.6594 183 -53.4966 184 -53.4326 185 -53.3180 186 -53.2682 187 -53.2449 188 -54.0007 189 -53.8412 190 -54.7397 191 -54.0060 192 -53.8092 193 -53.8185 194 -53.6960 195 -55.1709 196 -55.0138 197 -54.0957 198 -53.9930 199 -53.6495 200 -54.1104 201 -54.9087 202 -54.2329 203 -54.0441 204 -54.1399 205 -54.6400 206 -53.3035 207 -54.0933 208 -55.7529 209 -54.0757 210 -53.9304 211 -53.9644 212 -53.8502 213 -53.3649 214 -53.3466 215 -54.9439 216 -53.3917 217 -54.5686 218 -54.7687 219 -54.1366 220 -55.7631 221 -55.3860 222 -56.3126 223 -55.3954 224 -58.1332 225 -54.5230 226 -54.3423 227 -54.2489 228 -54.3457 229 -54.2358 230 -53.8238 231 -54.8603 232 -54.4720 233 -55.2820 234 -54.2382 235 -54.0947 236 -54.2748 237 -54.2599 238 -55.5084 239 -55.5540 240 -54.4269 241 -54.8487 242 -54.8910 243 -54.8725 244 -56.2125 245 -53.8363 246 -54.5482 247 -54.1958 248 -54.7086 249 -54.2270 250 -54.7937 251 -55.2371 252 -53.8936 253 -53.6330 254 -53.9166 255 -53.9818 256 -52.7634 257 -52.7977 258 -55.0303 259 -37.5170 260 -37.6607 261 -35.9365 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-0.268413 0.000396 6.46892 10.65399 15.12130 0.106873 0.108753 0.039273 5.83149 14.19423 14.20016 -0.583297 0.558122 -0.093929 7.19621 15.31396 16.17109 -0.034510 -0.325773 0.234683 7.16662 10.89509 1.15000 0.130520 -0.078564 -0.101313 9.00735 14.67571 0.73123 0.244531 0.130892 0.026216 8.20175 11.38929 5.53350 0.060952 -0.042188 0.119381 7.63577 11.08417 3.20002 0.131172 -0.097051 0.003987 9.22246 15.02303 2.41446 0.166174 -0.128219 -0.034979 9.85137 15.25815 4.77079 0.056673 -0.014213 -0.063590 5.66239 11.23216 7.78537 0.012357 -0.094419 -0.005661 8.07694 11.27556 7.27243 0.002821 0.095070 0.176652 7.67619 15.38873 6.54484 -0.131482 -0.007689 0.159139 5.16615 15.34533 7.05290 -0.241022 0.262555 -0.239220 0.71724 14.53089 5.71771 -0.191491 -0.001807 -0.554421 2.57175 11.45003 6.40291 0.089403 -0.074484 0.411176 0.85490 10.41191 5.20932 0.098632 -0.155291 -0.086378 0.87792 9.31005 1.55905 -0.042791 0.044531 0.150876 16.68290 10.27784 3.36659 0.126951 -0.079978 0.144137 0.30339 14.20870 1.83662 -0.172814 -0.081949 -0.042498 1.45342 13.22328 -0.14014 -0.067738 -0.178454 0.081920 2.98478 0.43177 6.82650 -0.127710 0.025051 0.029081 3.38568 16.25263 5.77720 -0.004778 -0.171306 -0.945933 3.87979 16.25577 7.39176 0.297854 0.316436 0.340412 2.46054 11.94560 9.61886 0.323868 -0.561758 -0.425953 1.30031 13.03617 10.04008 -0.149704 0.024169 -0.259561 2.95214 13.27384 10.49813 0.409438 0.388125 0.306884 6.13163 3.94007 8.85753 0.126396 -0.109299 -0.212813 5.56638 2.22565 10.71453 0.036280 -0.137903 0.064384 0.15363 4.21111 16.86594 -0.202987 0.479138 0.038628 16.02937 7.43853 2.97534 0.065220 -0.721620 -0.406678 0.14745 12.13352 13.93465 -0.069429 -0.089804 0.120883 8.91435 16.67270 9.38853 0.452956 0.080047 0.168241 14.44212 11.42019 12.15899 -0.245682 0.547175 0.081727 16.18396 7.30943 11.03225 3.163820 -3.781442 -0.195387 13.52121 5.47753 5.94133 -0.103404 0.102519 0.060774 4.54766 4.98727 4.30318 -0.146329 0.094165 -0.205487 8.34119 2.82097 15.52889 -0.507545 0.210985 -0.237429 10.83894 0.42751 1.46418 -0.121798 -0.818699 -0.615588 14.70991 15.42018 2.39005 0.173573 0.153806 -0.003661 16.19972 8.63451 0.29217 0.105231 0.037546 0.036739 6.55080 15.09136 1.19402 -1.654478 0.094283 -0.736269 1.98485 15.28635 1.16495 0.797033 -0.130484 -0.571474 1.41262 16.56134 10.07428 -0.152756 -0.318662 -0.065738 4.81747 0.00535 2.68782 0.179400 0.090582 -0.056979 3.58554 12.29692 16.11638 -0.970135 -2.670492 -0.236790 1.78175 8.26986 0.29252 -0.545916 -1.333762 1.240632 14.37892 2.97707 8.45331 0.303892 0.037694 0.147961 4.32063 12.80429 6.25357 0.129807 -0.600397 0.216852 7.67982 1.43857 11.82651 1.130508 0.688825 0.587809 3.85142 0.56989 9.56728 -0.447337 0.232931 -0.382877 9.32262 13.54509 6.63196 -0.193172 0.087477 0.139843 16.73793 12.88084 3.97585 -0.033742 0.083767 0.209276 10.31795 6.25588 14.56288 -0.098108 0.069488 0.300023 12.11517 5.64955 12.71896 -0.196523 0.110977 0.187991 12.66336 10.31911 5.75708 -0.052754 0.072061 -0.057477 11.19596 11.05105 7.24749 -0.096512 0.126000 0.063786 15.33248 5.75986 12.73883 -0.130045 0.134534 -0.129409 14.54908 2.52963 11.84053 0.230702 0.157452 -0.449075 4.83176 14.44441 12.48609 -0.121453 0.185311 -0.183421 5.93358 0.96450 13.28252 0.438083 -0.080618 0.454120 4.48811 8.23299 11.24940 -0.097787 -0.198816 0.113401 6.12339 9.62988 12.13160 -0.089364 -0.150654 0.104918 5.94495 11.78872 12.39854 0.015501 -0.075042 -0.119812 8.13179 11.55433 12.20060 0.207864 0.159861 -0.364319 14.61085 16.80314 14.91845 -0.250825 0.169377 0.034676 16.87824 5.72512 1.50988 -0.074410 0.120737 0.033107 13.47527 17.03742 6.25794 -0.130457 0.015124 0.011566 15.37849 9.22900 12.09243 -0.110410 -0.158546 -0.317671 13.01203 11.23496 16.26293 -0.171387 -0.045101 -0.184364 9.26413 1.48798 0.11217 -0.105735 -0.524278 0.264398 11.83372 15.58622 11.97934 -0.266425 0.333708 -0.260453 4.24285 14.55967 1.26146 0.046118 0.047548 0.057750 10.04950 5.34846 10.68103 0.110908 0.012767 0.053848 2.17872 10.56067 16.90791 -0.122460 -0.185979 0.187833 8.27478 12.74041 1.26862 0.199641 -0.203630 0.030176 5.78960 1.23506 10.65910 -0.213769 -0.203909 0.078116 ----------------------------------------------------------------------------------- total drift: -0.030437 -0.039503 0.019627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3190.9857452452 eV energy without entropy= -3190.8539769794 energy(sigma->0) = -3190.94182249 d Force = 0.1827742E+00[ 0.124E-01, 0.353E+00] d Energy = 0.1785558E+00 0.422E-02 d Force = 0.1160622E+03[ 0.116E+03, 0.116E+03] d Ewald = 0.1160640E+03-0.175E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.8358908E+00 (-0.2358041E+02) number of electron 1496.0000098 magnetization augmentation part 61.4526018 magnetization free energy = -0.319182163163E+04 energy without entropy= -0.319171105178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.8558641E+00 (-0.8766904E+00) number of electron 1496.0000100 magnetization augmentation part 61.3265423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2049 0.2049 free energy = -0.319267749570E+04 energy without entropy= -0.319254975304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3623988E+00 (-0.5303676E+00) number of electron 1496.0000101 magnetization augmentation part 61.4895493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4384 0.7130 0.1638 free energy = -0.319231509690E+04 energy without entropy= -0.319217010689E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.6375837E-01 (-0.5288727E-01) number of electron 1496.0000100 magnetization augmentation part 61.4487036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4217 0.8949 0.1851 0.1851 free energy = -0.319237885527E+04 energy without entropy= -0.319216046070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1011680E+00 (-0.7717532E-01) number of electron 1496.0000101 magnetization augmentation part 61.4615056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7384 1.7105 0.9154 0.1639 0.1639 free energy = -0.319227768723E+04 energy without entropy= -0.319211981112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.3148561E-01 (-0.4670420E-01) number of electron 1496.0000099 magnetization augmentation part 61.4514853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 2.0192 0.9445 0.1559 0.1746 0.2269 free energy = -0.319230917284E+04 energy without entropy= -0.319217990231E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.3869590E-01 (-0.3233398E-01) number of electron 1496.0000102 magnetization augmentation part 61.4490055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6768 2.1525 0.9636 0.4570 0.1477 0.1699 0.1699 free energy = -0.319227047694E+04 energy without entropy= -0.319208501162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.8401513E-02 (-0.6180759E-02) number of electron 1496.0000100 magnetization augmentation part 61.4424814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6519 2.2048 0.9519 0.6464 0.2795 0.1671 0.1671 0.1461 free energy = -0.319226207543E+04 energy without entropy= -0.319207122938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 9) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.5264577E-04 (-0.1174683E-02) number of electron 1496.0000101 magnetization augmentation part 61.4484380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6402 2.2521 0.9310 0.9310 0.3581 0.1888 0.1605 0.1605 0.1397 free energy = -0.319226212807E+04 energy without entropy= -0.319209082495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1472212E-02 (-0.8730175E-03) number of electron 1496.0000100 magnetization augmentation part 61.4457144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6341 2.2834 1.0450 1.0450 0.4158 0.2894 0.1714 0.1599 0.1599 0.1372 free energy = -0.319226065586E+04 energy without entropy= -0.319208001397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 11) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.6826832E-03 (-0.2630197E-03) number of electron 1496.0000100 magnetization augmentation part 61.4470326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 2.2702 1.2411 1.2411 0.7039 0.3777 0.2356 0.1670 0.1670 0.1527 0.1367 free energy = -0.319225997318E+04 energy without entropy= -0.319207146415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 12) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.5901413E-05 (-0.1223979E-03) number of electron 1496.0000100 magnetization augmentation part 61.4485128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 2.2702 1.6036 1.0415 0.8073 0.3786 0.3017 0.2249 0.1668 0.1668 0.1530 0.1366 free energy = -0.319225997908E+04 energy without entropy= -0.319207813519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1714851E-03 (-0.8389861E-04) number of electron 1496.0000100 magnetization augmentation part 61.4474219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 2.3977 1.7681 1.0460 0.9036 0.6235 0.3779 0.2493 0.1934 0.1672 0.1672 0.1543 0.1365 free energy = -0.319225980759E+04 energy without entropy= -0.319207748531E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.8491843E-04 (-0.3092339E-04) number of electron 1496.0000100 magnetization augmentation part 61.4482145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.5463 1.8957 1.0648 1.0648 0.7360 0.4699 0.3601 0.2425 0.1365 0.1545 0.1677 0.1677 0.1866 free energy = -0.319225972267E+04 energy without entropy= -0.319207807489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 15) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.9778512E-04 (-0.7881663E-05) number of electron 1496.0000100 magnetization augmentation part 61.4480840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.6083 1.9912 1.0407 1.0407 0.6406 0.6406 0.4022 0.4022 0.2445 0.1365 0.1545 0.1675 0.1675 0.1889 free energy = -0.319225962489E+04 energy without entropy= -0.319208072021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 16) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) : 0.7118883E-04 (-0.1092443E-05) number of electron 1496.0000100 magnetization augmentation part 61.4480866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 2.5909 1.9680 1.0583 1.0583 0.7114 0.7114 0.4347 0.4352 0.3779 0.2437 0.1883 0.1676 0.1676 0.1545 0.1365 free energy = -0.319225955370E+04 energy without entropy= -0.319208209488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 17) --------------------------------------- eigenvalue-minimisations : 1431 total energy-change (2. order) :-0.2115201E-04 (-0.6684901E-06) number of electron 1496.0000100 magnetization augmentation part 61.4480271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7816 2.5935 1.9554 1.9333 1.0819 1.0819 0.7722 0.7722 0.4447 0.4447 0.3682 0.2434 0.1365 0.1545 0.1676 0.1676 0.1881 free energy = -0.319225957485E+04 energy without entropy= -0.319208151070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 18) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) :-0.1162561E-03 ( 0.8839689E-05) number of electron 1496.0000100 magnetization augmentation part 61.4478087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 4.2460 2.5948 1.9299 1.0445 1.0445 0.8765 0.8765 0.7153 0.4631 0.3938 0.3809 0.2435 0.1365 0.1545 0.1676 0.1676 0.1881 free energy = -0.319225969111E+04 energy without entropy= -0.319207880578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 19) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.1778353E-03 (-0.1744819E-04) number of electron 1496.0000100 magnetization augmentation part 61.4478259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 7.3340 2.5946 1.9020 1.0809 1.0809 0.9996 0.8444 0.8444 0.5825 0.4453 0.3879 0.3660 0.2435 0.1365 0.1881 0.1545 0.1676 0.1676 free energy = -0.319225986894E+04 energy without entropy= -0.319207530100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 20) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.3280603E-03 (-0.4527469E-04) number of electron 1496.0000100 magnetization augmentation part 61.4484708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 6.2231 2.5937 1.8992 1.0713 1.0713 0.9912 0.8602 0.8602 0.5709 0.4459 0.3773 0.3644 0.2435 0.1365 0.1881 0.1545 0.1676 0.1676 0.2407 free energy = -0.319226019700E+04 energy without entropy= -0.319207120693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 21) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.1107306E-03 (-0.1747899E-04) number of electron 1496.0000100 magnetization augmentation part 61.4482563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 3.4838 3.4838 2.5846 1.8685 1.1038 1.1038 1.0600 0.7754 0.7754 0.4899 0.4899 0.4514 0.3691 0.2435 0.1365 0.1545 0.1676 0.1676 0.1881 0.3220 free energy = -0.319226008627E+04 energy without entropy= -0.319207284748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 22) --------------------------------------- eigenvalue-minimisations : 2529 total energy-change (2. order) : 0.8321316E-03 ( 0.1551052E-03) number of electron 1496.0000100 magnetization augmentation part 61.4486197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 3.1059 3.1059 2.5843 1.8713 1.0983 1.0983 1.0500 0.7748 0.7748 0.4917 0.4917 0.4514 0.3694 0.2435 0.1365 0.1545 0.1676 0.1676 0.1881 0.3299 0.1705 free energy = -0.319225925414E+04 energy without entropy= -0.319208516956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 23) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1856931E-03 (-0.3543697E-04) number of electron 1496.0000100 magnetization augmentation part 61.4481286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 3.6879 3.6879 2.5790 1.9498 1.2571 1.2571 1.0760 0.5607 0.8416 0.8416 0.7531 0.4818 0.4365 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.3687 0.3458 0.3458 free energy = -0.319225943983E+04 energy without entropy= -0.319208301776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 24) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.3545008E-03 (-0.1913528E-05) number of electron 1496.0000100 magnetization augmentation part 61.4490625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 3.2596 3.2596 2.5622 2.1458 1.0928 1.3106 1.3106 1.1690 0.9414 0.9414 0.6950 0.6950 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4637 0.4178 0.4178 0.3679 0.3422 free energy = -0.319225908533E+04 energy without entropy= -0.319208843230E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 25) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7580436E-04 (-0.4451060E-05) number of electron 1496.0000100 magnetization augmentation part 61.4492524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.5482 2.5482 2.4862 2.3391 1.6564 1.3689 1.3689 1.1114 0.9822 0.9822 0.7598 0.7196 0.7196 0.4732 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4150 0.3790 0.3641 0.3641 free energy = -0.319225900953E+04 energy without entropy= -0.319208946172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 26) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.3334757E-03 (-0.3506484E-05) number of electron 1496.0000100 magnetization augmentation part 61.4484970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 3.4725 2.7998 2.3993 1.5368 1.5368 1.6409 1.2021 1.2021 1.2324 1.0253 1.0253 0.8674 0.8674 0.7002 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4680 0.4051 0.4051 0.3671 0.3507 free energy = -0.319225934301E+04 energy without entropy= -0.319208446097E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 27) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.4591159E-03 ( 0.1145830E-03) number of electron 1496.0000100 magnetization augmentation part 61.4480207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 6.1748 2.8749 2.4803 1.3091 1.3091 1.6626 1.3545 1.3545 1.1981 1.0357 1.0357 0.8546 0.8546 0.6671 0.6671 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4681 0.4049 0.4049 0.3671 0.3516 free energy = -0.319225980212E+04 energy without entropy= -0.319207664218E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 28) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.4008437E-03 (-0.5926913E-04) number of electron 1496.0000100 magnetization augmentation part 61.4484675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 5.9843 2.8662 2.4855 1.3213 1.3213 1.6688 1.3616 1.3616 1.1952 1.0384 1.0384 0.8533 0.8533 0.6740 0.6740 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4681 0.4049 0.4049 0.3671 0.3515 0.0710 free energy = -0.319226020296E+04 energy without entropy= -0.319207204427E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 29) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1644959E-04 (-0.1488749E-04) number of electron 1496.0000100 magnetization augmentation part 61.4483961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 5.8301 2.8631 2.4851 1.3462 1.3462 1.6687 1.3745 1.3745 1.1996 1.0394 1.0394 0.8494 0.8494 0.6868 0.6868 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4681 0.4049 0.4049 0.3671 0.3515 0.2378 0.0685 free energy = -0.319226021941E+04 energy without entropy= -0.319207251373E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 30) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) : 0.6883564E-04 (-0.2001891E-05) number of electron 1496.0000100 magnetization augmentation part 61.4482711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 6.5990 2.8780 2.4928 1.2647 1.2647 1.6742 1.3618 1.3618 1.1982 1.0326 1.0326 0.8482 0.8482 0.6949 0.6949 0.4570 0.4570 0.1365 0.1545 0.1676 0.1676 0.1881 0.2435 0.4683 0.4050 0.4050 0.3671 0.3514 0.1245 free energy = -0.319226015058E+04 energy without entropy= -0.319207329552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 31) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.3402941E-04 (-0.5869334E-06) number of electron 1496.0000100 magnetization augmentation part 61.4482988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 6.3903 2.8695 2.4874 1.6665 1.2969 1.2969 1.3479 1.3479 1.2092 1.0295 1.0295 0.8483 0.8483 0.7016 0.7016 0.3935 0.4684 0.4051 0.4051 0.3671 0.3514 0.2435 0.1881 0.1676 0.1676 0.1545 0.1365 0.4263 0.4263 0.1340 free energy = -0.319226018461E+04 energy without entropy= -0.319207289450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 32) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.2180270E-05 (-0.7784243E-07) number of electron 1496.0000100 magnetization augmentation part 61.4482988 magnetization free energy = -0.319226018243E+04 energy without entropy= -0.319207293093E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4370 2 -54.3436 3 -54.5664 4 -53.8834 5 -53.8299 6 -54.1905 7 -56.8907 8 -56.6308 9 -55.9920 10 -53.8500 11 -55.3424 12 -53.8949 13 -53.7415 14 -53.7275 15 -54.0867 16 -54.9718 17 -54.8545 18 -55.4816 19 -54.5968 20 -54.4078 21 -54.4020 22 -54.1655 23 -55.7430 24 -55.5093 25 -53.9080 26 -53.8854 27 -53.9228 28 -54.0003 29 -54.3299 30 -54.5976 31 -54.4118 32 -54.0666 33 -54.6842 34 -54.3431 35 -55.7339 36 -55.2088 37 -53.9802 38 -53.7787 39 -53.8224 40 -53.5284 41 -53.8228 42 -53.3253 43 -53.6809 44 -54.7647 45 -54.8352 46 -54.7426 47 -54.5608 48 -54.5016 49 -54.9047 50 -56.9917 51 -56.8020 52 -57.8018 53 -54.2438 54 -53.9144 55 -54.1469 56 -53.7478 57 -53.4962 58 -53.9425 59 -54.7526 60 -54.6022 61 -55.4160 62 -54.3524 63 -54.2192 64 -54.4314 65 -54.3061 66 -55.6814 67 -55.3171 68 -53.8793 69 -53.9314 70 -53.8997 71 -53.9210 72 -54.0866 73 -54.2141 74 -53.5890 75 -53.0259 76 -53.0414 77 -52.9547 78 -54.9919 79 -55.1519 80 -53.7443 81 -53.6455 82 -53.8460 83 -53.6167 84 -53.4446 85 -53.5105 86 -54.9064 87 -54.1731 88 -54.1093 89 -53.3517 90 -54.6278 91 -54.1330 92 -54.1629 93 -56.7493 94 -56.8340 95 -56.4005 96 -54.6587 97 -53.9971 98 -53.9406 99 -54.1686 100 -54.5009 101 -54.3001 102 -54.5096 103 -55.0406 104 -55.3756 105 -54.3493 106 -54.1542 107 -54.4691 108 -54.4079 109 -55.8354 110 -56.2629 111 -55.3999 112 -55.2778 113 -54.6916 114 -54.3732 115 -55.2865 116 -54.7591 117 -54.0615 118 -54.0984 119 -53.6886 120 -54.1812 121 -54.5600 122 -54.6312 123 -53.2972 124 -53.4277 125 -53.3971 126 -53.6389 127 -53.3462 128 -53.4099 129 -54.9777 130 -54.7224 131 -54.5275 132 -54.4559 133 -54.5707 134 -54.4190 135 -54.5706 136 -56.6756 137 -57.0559 138 -55.7690 139 -54.5658 140 -53.9069 141 -54.2387 142 -54.9222 143 -54.0466 144 -54.2508 145 -54.7641 146 -54.6588 147 -55.4489 148 -54.1440 149 -54.2919 150 -53.9623 151 -53.8404 152 -54.6187 153 -55.0656 154 -53.8041 155 -53.7330 156 -53.6975 157 -53.5168 158 -53.9081 159 -54.0228 160 -54.0342 161 -53.4228 162 -53.3993 163 -53.0785 164 -55.4466 165 -55.5351 166 -54.2076 167 -54.0146 168 -54.3162 169 -54.2307 170 -52.9256 171 -53.2941 172 -55.3131 173 -54.4011 174 -54.5221 175 -54.2934 176 -54.1686 177 -54.1926 178 -54.4205 179 -56.8837 180 -56.6033 181 -57.2829 182 -53.6626 183 -53.5048 184 -53.4542 185 -53.3274 186 -53.2842 187 -53.2748 188 -54.0333 189 -53.8730 190 -54.7518 191 -54.0121 192 -53.8114 193 -53.8235 194 -53.7036 195 -55.1676 196 -55.0125 197 -54.1074 198 -53.9933 199 -53.6546 200 -54.1197 201 -54.9181 202 -54.2142 203 -54.0262 204 -54.1256 205 -54.6546 206 -53.3183 207 -54.0944 208 -55.7613 209 -54.0981 210 -53.9420 211 -53.9808 212 -53.8757 213 -53.3511 214 -53.3541 215 -54.9794 216 -53.4010 217 -54.5638 218 -54.7756 219 -54.1568 220 -55.7855 221 -55.4023 222 -56.3132 223 -55.4385 224 -58.1279 225 -54.4955 226 -54.2974 227 -54.2292 228 -54.3375 229 -54.2176 230 -53.8041 231 -54.8526 232 -54.4630 233 -55.2824 234 -54.2351 235 -54.1001 236 -54.2705 237 -54.2618 238 -55.5045 239 -55.5537 240 -54.4303 241 -54.8364 242 -54.8938 243 -54.8988 244 -56.2325 245 -53.8277 246 -54.5188 247 -54.2036 248 -54.6659 249 -54.1925 250 -54.7787 251 -55.2007 252 -53.8539 253 -53.5694 254 -53.9035 255 -53.9667 256 -52.7451 257 -52.8194 258 -54.9791 259 -37.5172 260 -37.6520 261 -35.9835 262 -37.4487 263 -36.8413 264 -37.1155 265 -38.2338 266 -38.1508 267 -37.8616 268 -38.0426 269 -37.9781 270 -37.6242 271 -37.4552 272 -37.2854 273 -37.5641 274 -37.2853 275 -37.4580 276 -37.1116 277 -37.3580 278 -37.0589 279 -37.5451 280 -37.2375 281 -36.7315 282 -37.3575 283 -37.3517 284 -37.3088 285 -36.9220 286 -37.4726 287 -36.9249 288 -37.8359 289 -37.6891 290 -37.4243 291 -36.9865 292 -37.1074 293 -36.7430 294 -38.0013 295 -38.1719 296 -37.6493 297 -37.7663 298 -37.8472 299 -37.6036 300 -37.3134 301 -37.3222 302 -37.4358 303 -37.2872 304 -36.7350 305 -36.7088 306 -36.7224 307 -36.7725 308 -37.0462 309 -37.2204 310 -36.7151 311 -36.8594 312 -36.6822 313 -36.7847 314 -36.9753 315 -36.9789 316 -36.8709 317 -34.7390 318 -37.1880 319 -37.6066 320 -37.0717 321 -37.1834 322 -37.4163 323 -37.8572 324 -38.2204 325 -37.3924 326 -37.5396 327 -37.9343 328 -37.9841 329 -38.8078 330 -38.3153 331 -37.9498 332 -37.8529 333 -37.2611 334 -37.3648 335 -37.2443 336 -37.0499 337 -36.7937 338 -36.9030 339 -36.7466 340 -36.7789 341 -37.0973 342 -36.9015 343 -36.7140 344 -36.7059 345 -36.8369 346 -37.9400 347 -37.9960 348 -37.4469 349 -37.0499 350 -37.7545 351 -37.8155 352 -38.1375 353 -38.3720 354 -37.5887 355 -37.7648 356 -37.4988 357 -37.1909 358 -37.7525 359 -36.9696 360 -36.9854 361 -36.9549 362 -37.0975 363 -37.3246 364 -36.9861 365 -37.2756 366 -37.6169 367 -37.7645 368 -37.5236 369 -36.5062 370 -36.5283 371 -36.5428 372 -36.8593 373 -36.5842 374 -36.9710 375 -37.6332 376 -37.4514 377 -37.4488 378 -37.0064 379 -36.8453 380 -36.5586 381 -37.5521 382 -37.4953 383 -37.4147 384 -37.5910 385 -37.5870 386 -37.5168 387 -37.3248 388 -37.5621 389 -37.0961 390 -37.3667 391 -37.0629 392 -37.2348 393 -36.8768 394 -37.2477 395 -37.8307 396 -37.7791 397 -37.3477 398 -36.9069 399 -36.9368 400 -37.1753 401 -36.9444 402 -36.9675 403 -37.0661 404 -37.6503 405 -37.4677 406 -37.6029 407 -37.4763 408 -37.4697 409 -37.7068 410 -37.9277 411 -37.8899 412 -37.8165 413 -37.7602 414 -37.6732 415 -37.6717 416 -38.4392 417 -38.0337 418 -37.7492 419 -38.0929 420 -37.2400 421 -37.5775 422 -37.4302 423 -36.5502 424 -37.2815 425 -37.1015 426 -37.2260 427 -36.4530 428 -36.5297 429 -36.6781 430 -37.2270 431 -36.8466 432 -36.9303 433 -37.0109 434 -39.2376 435 -75.6015 436 -75.2193 437 -76.8203 438 -76.3156 439 -75.7007 440 -75.5167 441 -76.9344 442 -76.9279 443 -75.6307 444 -75.9173 445 -77.4321 446 -73.7878 447 -75.3986 448 -75.8660 449 -75.6449 450 -77.5541 451 -75.7530 452 -75.4127 453 -76.6588 454 -78.4483 455 -74.9130 456 -74.1726 457 -76.8568 458 -77.6508 459 -74.7439 460 -80.6212 461 -80.7969 462 -80.9272 463 -80.2088 464 -79.5691 465 -80.5687 466 -80.8821 467 -80.3543 468 -81.0309 469 -81.6010 470 -81.0906 471 -70.8051 472 -69.8042 473 -70.8588 474 -70.4960 475 -70.8381 476 -70.4436 477 -71.0458 478 -70.4411 479 -70.2347 480 -70.1435 481 -70.7522 482 -69.2489 E-fermi : 1.1377 XC(G=0): -7.5834 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.0171 2.00000 2 -26.2272 2.00000 3 -26.1928 2.00000 4 -25.5066 2.00000 5 -25.4667 2.00000 6 -25.2736 2.00000 7 -25.0050 2.00000 8 -24.7355 2.00000 9 -24.7196 2.00000 10 -24.6093 2.00000 11 -24.0948 2.00000 12 -23.8242 2.00000 13 -23.1994 2.00000 14 -22.8405 2.00000 15 -22.7894 2.00000 16 -22.5552 2.00000 17 -22.4698 2.00000 18 -22.2512 2.00000 19 -22.2220 2.00000 20 -22.2191 2.00000 21 -22.1908 2.00000 22 -22.1652 2.00000 23 -22.1605 2.00000 24 -22.0049 2.00000 25 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2.00000 172 -12.1758 2.00000 173 -12.1362 2.00000 174 -12.1055 2.00000 175 -12.0667 2.00000 176 -12.0412 2.00000 177 -12.0196 2.00000 178 -11.9877 2.00000 179 -11.9256 2.00000 180 -11.8960 2.00000 181 -11.8463 2.00000 182 -11.8266 2.00000 183 -11.7905 2.00000 184 -11.7246 2.00000 185 -11.7157 2.00000 186 -11.6634 2.00000 187 -11.5601 2.00000 188 -11.5420 2.00000 189 -11.4871 2.00000 190 -11.4175 2.00000 191 -11.3705 2.00000 192 -11.3485 2.00000 193 -11.3117 2.00000 194 -11.3044 2.00000 195 -11.2877 2.00000 196 -11.2162 2.00000 197 -11.1835 2.00000 198 -11.1605 2.00000 199 -11.1154 2.00000 200 -11.0852 2.00000 201 -10.9919 2.00000 202 -10.9632 2.00000 203 -10.9380 2.00000 204 -10.9016 2.00000 205 -10.8869 2.00000 206 -10.8689 2.00000 207 -10.8600 2.00000 208 -10.8155 2.00000 209 -10.7905 2.00000 210 -10.7593 2.00000 211 -10.7004 2.00000 212 -10.6578 2.00000 213 -10.6372 2.00000 214 -10.5651 2.00000 215 -10.5050 2.00000 216 -10.4968 2.00000 217 -10.4729 2.00000 218 -10.4642 2.00000 219 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13.48598 -0.038980 -0.037302 0.121720 7.03600 4.18120 13.19886 -0.003221 -0.071999 0.197075 9.97765 7.24572 9.67273 -0.108425 -0.053529 0.080549 9.52981 3.68791 11.95814 0.105724 0.107801 0.114256 13.91217 5.44529 8.24294 0.048982 -0.026099 0.188120 11.97088 6.64163 9.34667 0.064249 -0.021831 0.095515 10.70497 2.86116 10.95725 -0.018087 0.046103 0.066905 12.72661 1.81898 10.17437 -0.022890 -0.063813 0.041069 13.60061 15.72715 9.26715 0.047887 0.023385 0.024266 12.83491 0.63004 8.55915 -0.058531 0.020866 0.009253 16.60953 2.48916 9.12878 0.177653 -0.036993 0.127490 -0.31739 0.67245 10.73829 0.045717 -0.068889 0.232735 -0.51651 13.24979 7.37320 -0.123029 0.166002 0.271166 1.64390 14.67872 10.52111 0.018762 0.254559 -0.194313 3.20707 15.69217 8.89615 0.262618 0.140835 0.130575 6.06778 15.20788 3.05585 -0.059154 -0.086941 -0.127353 5.81144 14.96165 5.40100 -0.031988 -0.601345 -0.477550 2.10715 12.84165 4.78599 0.074148 -0.434342 -0.017621 2.35310 13.15361 2.36479 -0.185055 0.001623 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11.23403 7.79089 -0.060482 -0.242209 0.028945 8.08550 11.27816 7.28344 -0.018638 0.143845 0.167710 7.67696 15.39313 6.54445 -0.122829 0.046970 0.101543 5.16264 15.34801 7.04117 -0.013094 -0.129549 -0.091212 0.72968 14.51482 5.69109 0.017593 0.083609 -0.078813 2.57818 11.46106 6.42905 -0.084283 -0.046280 0.391636 0.86985 10.42103 5.22975 0.047819 -0.224737 -0.180627 0.87498 9.30369 1.56421 0.008953 -0.130510 0.113147 16.68814 10.27170 3.37515 0.106142 -0.095653 0.157983 0.28957 14.19996 1.83139 -0.161484 -0.149627 -0.039238 1.44356 13.21286 -0.14308 -0.082480 -0.152328 0.091156 3.00913 0.45013 6.79163 -0.193681 -0.175366 0.129948 3.36807 16.24897 5.77265 0.081380 -0.261517 -1.048988 3.86451 16.24803 7.39095 0.513136 0.350071 0.363595 2.47229 11.93266 9.60962 0.290493 -0.533490 -0.333237 1.29326 13.01515 10.04982 -0.396131 0.041366 -0.206234 2.95263 13.28282 10.49062 0.175477 0.201470 0.096153 6.13985 3.93824 8.84207 0.148789 -0.117675 -0.225962 5.56006 2.22262 10.72366 0.096047 -0.140917 0.063480 0.15532 4.22461 16.85622 0.003487 0.164842 -0.094835 16.03670 7.42989 2.98536 -0.167511 -0.692550 -0.442425 0.14619 12.13419 13.93438 -0.001770 -0.077885 0.061413 8.91682 16.67076 9.38782 0.449084 0.148377 0.087529 14.43217 11.42778 12.15843 -0.106392 0.004255 -0.170205 16.22236 7.29676 11.02080 -0.231030 0.596421 -0.207469 13.52008 5.47902 5.94689 -0.116974 0.063902 0.061703 4.54771 4.98997 4.29442 -0.069268 0.034461 -0.167209 8.33743 2.82949 15.51964 -0.336856 0.059117 -0.054108 10.83822 0.37388 1.42051 -0.043525 -0.538634 -0.758650 14.71954 15.42104 2.38145 0.179743 0.254431 -0.070429 16.21766 8.63005 0.29312 0.050768 0.102699 -0.245128 6.54893 15.08592 1.18975 -1.589560 0.118806 -0.734556 1.97898 15.27464 1.15287 0.517291 -0.118215 -0.407324 1.42721 16.55909 10.07851 -0.186816 -0.012202 -0.093724 4.81553 -0.00002 2.69586 0.416707 0.220191 -0.198938 3.56634 12.25649 16.10696 0.644470 2.053083 0.021300 1.78110 8.25566 0.30998 -0.048787 -0.145004 0.076345 14.38716 2.97739 8.45952 0.125038 0.034527 0.289526 4.34330 12.77788 6.25009 -0.087732 -0.395313 -0.089039 7.69846 1.44467 11.82031 0.594735 0.292275 0.151344 3.84911 0.56743 9.57078 -0.490316 0.338736 -0.418661 9.32255 13.55708 6.63090 -0.193444 0.040053 0.027148 16.73208 12.87590 3.97881 -0.068551 0.173408 -0.109285 10.31455 6.25850 14.58076 -0.230974 0.166006 0.226866 12.10400 5.64920 12.74688 -0.282114 0.117731 0.071315 12.65513 10.32167 5.75444 -0.079114 0.074644 -0.040606 11.18826 11.05487 7.25032 -0.078919 0.115763 0.033981 15.32328 5.78244 12.72884 -0.105700 0.067576 -0.131829 14.55627 2.53540 11.83735 0.257551 0.117749 -0.361978 4.82740 14.45046 12.49927 -0.029922 0.011305 -0.472621 5.95645 0.99443 13.30366 0.416857 0.037543 0.357919 4.48518 8.22142 11.25181 -0.095470 -0.205777 0.110541 6.11211 9.62209 12.13853 -0.034261 -0.040245 0.069620 5.94977 11.78449 12.39134 0.064569 -0.118611 0.001202 8.14466 11.56886 12.21292 0.063824 0.208448 -0.391082 14.61108 16.80830 14.92940 -0.004711 0.047600 0.068619 16.87540 5.72188 1.51722 -0.118693 0.063409 -0.167957 13.46718 17.03844 6.25962 -0.109106 0.023379 0.021994 15.38505 9.23380 12.08266 -0.221547 -0.098501 -0.325682 13.00041 11.23478 16.26045 -0.075982 0.067619 -0.084841 9.25032 1.48426 0.10914 0.295031 -0.411170 0.074176 11.82200 15.58679 11.97161 -0.016050 0.420082 -0.350161 4.24988 14.56576 1.26250 -0.546145 0.092037 -0.289905 10.04930 5.35093 10.68862 0.077901 -0.017081 0.110551 2.17805 10.55126 16.91397 -0.035708 0.120150 0.090917 8.28395 12.73318 1.26631 0.243649 -0.130086 -0.071508 5.79332 1.23353 10.66452 -0.455269 0.042344 -0.026046 ----------------------------------------------------------------------------------- total drift: -0.025553 -0.050646 0.005992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3192.2601824279 eV energy without entropy= -3192.0729309346 energy(sigma->0) = -3192.19776526 d Force = 0.1260365E+01[ 0.505E+00, 0.202E+01] d Energy = 0.1274437E+01-0.141E-01 d Force = 0.2725014E+03[ 0.270E+03, 0.275E+03] d Ewald = 0.2725205E+03-0.192E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.274437 1 .order -1.260365 -2.016138 -0.504593 (g-gl).g = 0.744E+01 g.g = 0.803E+01 gl.gl = 0.854E+01 g(Force) = 0.803E+01 g(Stress)= 0.000E+00 ortho = 0.106E+00 gamma = 0.87123 trial = 0.24826 opt step = 0.32548 (harmonic = 0.33113) maximal distance =0.05034249 next E = -3192.339082 (d E = -1.35334) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4074982E-01 (-0.2284907E+01) number of electron 1496.0000079 magnetization augmentation part 61.4368153 magnetization free energy = -0.319230093442E+04 energy without entropy= -0.319211837377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.8641647E-01 (-0.7413522E-01) number of electron 1496.0000080 magnetization augmentation part 61.4405225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2506 0.2506 free energy = -0.319238735089E+04 energy without entropy= -0.319221159493E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3787005E-01 (-0.1300080E-01) number of electron 1496.0000080 magnetization augmentation part 61.4383222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4599 0.7699 0.1498 free energy = -0.319234948085E+04 energy without entropy= -0.319218561985E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.7672594E-03 (-0.2986176E-02) number of electron 1496.0000079 magnetization augmentation part 61.4341805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4694 0.9852 0.1418 0.2813 free energy = -0.319234871359E+04 energy without entropy= -0.319216867904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 5) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3848704E-02 (-0.3476457E-02) number of electron 1496.0000080 magnetization augmentation part 61.4406913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5487 1.2517 0.6351 0.1737 0.1342 free energy = -0.319234486488E+04 energy without entropy= -0.319217695113E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 6) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.2137221E-02 (-0.5365443E-02) number of electron 1496.0000080 magnetization augmentation part 61.4327670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 1.9714 0.9575 0.2742 0.1578 0.1325 free energy = -0.319234272766E+04 energy without entropy= -0.319216855651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.4485070E-03 (-0.2082489E-02) number of electron 1496.0000080 magnetization augmentation part 61.4381267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6452 2.1224 0.9710 0.3031 0.1900 0.1319 0.1528 free energy = -0.319234317617E+04 energy without entropy= -0.319218228762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 8) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3772135E-02 (-0.9280991E-03) number of electron 1496.0000080 magnetization augmentation part 61.4376113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 2.1764 0.9433 0.4200 0.3186 0.1802 0.1317 0.1533 free energy = -0.319233940403E+04 energy without entropy= -0.319218260021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 9) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.4280710E-03 (-0.7170624E-04) number of electron 1496.0000080 magnetization augmentation part 61.4377665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5564 2.1779 0.9291 0.4188 0.3372 0.1863 0.1540 0.1321 0.1159 free energy = -0.319233897596E+04 energy without entropy= -0.319218233938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.7022172E-06 (-0.1366121E-04) number of electron 1496.0000080 magnetization augmentation part 61.4377970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5150 2.1713 0.9250 0.5236 0.3151 0.1854 0.1534 0.1351 0.1295 0.0967 free energy = -0.319233897666E+04 energy without entropy= -0.319218203208E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 11) --------------------------------------- eigenvalue-minimisations : 1647 total energy-change (2. order) :-0.1013684E-03 (-0.3123398E-05) number of electron 1496.0000080 magnetization augmentation part 61.4378808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 2.1783 0.6914 0.8765 0.7530 0.7530 0.2970 0.1815 0.1313 0.1515 0.1515 free energy = -0.319233907803E+04 energy without entropy= -0.319218123069E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 12) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.9168983E-03 (-0.9332902E-04) number of electron 1496.0000080 magnetization augmentation part 61.4374435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 2.2106 0.9479 0.9496 0.9496 0.8168 0.2963 0.1974 0.1809 0.1313 0.1512 0.1512 free energy = -0.319233999493E+04 energy without entropy= -0.319217571140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.8655106E-03 (-0.2014006E-03) number of electron 1496.0000080 magnetization augmentation part 61.4373147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6473 2.2833 1.0932 0.9391 0.9391 0.7211 0.7211 0.3000 0.1824 0.1313 0.1555 0.1526 0.1483 free energy = -0.319234086044E+04 energy without entropy= -0.319216691487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.5927896E-03 (-0.4095187E-04) number of electron 1496.0000080 magnetization augmentation part 61.4379846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 2.3016 1.1218 0.9539 0.9539 0.7911 0.7911 0.3992 0.2981 0.1816 0.1313 0.1523 0.1523 0.1513 free energy = -0.319234145323E+04 energy without entropy= -0.319216291893E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 15) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.2783129E-04 (-0.2082680E-04) number of electron 1496.0000080 magnetization augmentation part 61.4375514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6949 2.3027 1.1786 1.1002 1.1002 0.9631 0.9631 0.6396 0.4125 0.2994 0.1818 0.1313 0.1504 0.1527 0.1527 free energy = -0.319234142540E+04 energy without entropy= -0.319216131489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 16) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.1567183E-04 (-0.8785776E-05) number of electron 1496.0000080 magnetization augmentation part 61.4373625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7564 2.3072 1.2163 1.5973 1.5973 0.9784 0.9784 0.7210 0.4907 0.3919 0.2991 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234140973E+04 energy without entropy= -0.319215945904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 17) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.8498387E-04 (-0.3858279E-04) number of electron 1496.0000080 magnetization augmentation part 61.4376235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 2.2973 1.8416 1.8416 1.2295 0.9662 0.9662 0.6525 0.6525 0.4086 0.2991 0.3484 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234149471E+04 energy without entropy= -0.319215492241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 18) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3106981E-03 (-0.3874215E-04) number of electron 1496.0000080 magnetization augmentation part 61.4384357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7524 2.2982 1.8066 1.8066 1.2180 0.9864 0.9864 0.7248 0.7248 0.3786 0.4315 0.3614 0.2991 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234180541E+04 energy without entropy= -0.319215301747E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 19) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.2784048E-03 (-0.1594464E-04) number of electron 1496.0000080 magnetization augmentation part 61.4378727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 2.3243 1.7479 1.7479 1.1903 1.1903 1.0307 1.0307 0.7215 0.7215 0.6071 0.4254 0.3609 0.2991 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234152701E+04 energy without entropy= -0.319215395349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 20) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.4310923E-03 (-0.5392374E-04) number of electron 1496.0000080 magnetization augmentation part 61.4371424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 2.3361 1.9040 1.6674 1.6674 1.3220 1.1816 1.1816 0.9162 0.9162 0.6906 0.6906 0.4283 0.3605 0.2991 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234109591E+04 energy without entropy= -0.319215660551E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 21) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.5018530E-03 (-0.6546714E-04) number of electron 1496.0000080 magnetization augmentation part 61.4370596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 2.5040 2.3907 1.2989 1.5427 1.5427 1.4184 1.1985 0.9781 0.9781 0.7826 0.7826 0.6331 0.4284 0.2991 0.3604 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234059406E+04 energy without entropy= -0.319216414095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 22) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5374944E-03 (-0.6457594E-04) number of electron 1496.0000080 magnetization augmentation part 61.4380787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 2.4041 2.3918 1.3014 1.5797 1.5797 1.3998 1.2192 0.9750 0.9750 0.7875 0.7875 0.6395 0.4283 0.2991 0.3604 0.1818 0.1313 0.1526 0.1526 0.1506 0.1143 free energy = -0.319234005657E+04 energy without entropy= -0.319217263540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 23) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1269906E-03 (-0.1990436E-04) number of electron 1496.0000080 magnetization augmentation part 61.4377144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 2.4072 2.4145 1.3037 1.6291 1.6291 1.3386 1.2591 0.9755 0.9755 0.7747 0.7747 0.7202 0.3937 0.4283 0.3604 0.2991 0.1818 0.1313 0.1506 0.1526 0.1526 0.2654 free energy = -0.319234018356E+04 energy without entropy= -0.319217083085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 24) --------------------------------------- eigenvalue-minimisations : 1449 total energy-change (2. order) : 0.9219533E-04 ( 0.2568066E-06) number of electron 1496.0000080 magnetization augmentation part 61.4379661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 2.5253 2.4164 1.2988 1.6121 1.6121 1.2988 1.2988 0.9661 0.9661 0.7834 0.7834 0.7343 0.3687 0.3687 0.4284 0.1818 0.1313 0.1506 0.1526 0.1526 0.2991 0.3605 0.3380 free energy = -0.319234009136E+04 energy without entropy= -0.319217204910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 25) --------------------------------------- eigenvalue-minimisations : 1332 total energy-change (2. order) : 0.5518689E-04 (-0.3968772E-06) number of electron 1496.0000080 magnetization augmentation part 61.4380632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 2.4199 1.6152 1.6152 1.6614 1.6614 1.2186 1.2885 1.2885 0.9805 0.9805 0.7998 0.7998 0.7387 0.5249 0.5249 0.4386 0.4257 0.2991 0.3603 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234003617E+04 energy without entropy= -0.319217277816E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 26) --------------------------------------- eigenvalue-minimisations : 1809 total energy-change (2. order) :-0.2370170E-03 ( 0.4014573E-05) number of electron 1496.0000080 magnetization augmentation part 61.4374565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 2.4174 1.7935 1.7935 1.8297 1.8297 1.2693 1.2661 1.2661 0.9760 0.9760 0.8032 0.8032 0.6624 0.6624 0.7267 0.4282 0.4285 0.4285 0.3604 0.2991 0.1818 0.1313 0.1506 0.1526 0.1526 free energy = -0.319234027319E+04 energy without entropy= -0.319216856753E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 27) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.2353162E-03 (-0.9119526E-05) number of electron 1496.0000080 magnetization augmentation part 61.4369639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 2.4272 1.8383 1.8383 1.9255 1.9255 1.2726 1.3762 1.2645 0.9450 0.9450 1.0025 1.0025 0.7817 0.7817 0.7202 0.5513 0.5513 0.5240 0.4278 0.2991 0.3604 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234050851E+04 energy without entropy= -0.319216397278E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 28) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2436585E-03 ( 0.1827384E-04) number of electron 1496.0000080 magnetization augmentation part 61.4366993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 2.4212 1.8456 1.8456 1.8958 1.8958 1.2735 1.5907 1.3547 1.3547 1.1576 0.9848 0.9848 0.7697 0.7697 0.7489 0.5942 0.5942 0.5292 0.5292 0.4279 0.2991 0.3604 0.1818 0.1313 0.1526 0.1526 0.1506 free energy = -0.319234075217E+04 energy without entropy= -0.319215838617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 29) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.1214628E-03 (-0.1528036E-04) number of electron 1496.0000080 magnetization augmentation part 61.4367016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 2.4156 1.8062 1.8062 2.0393 2.0393 1.2739 1.4596 1.4596 1.4785 1.2167 0.9694 0.9694 0.7928 0.7928 0.6282 0.6282 0.6665 0.5296 0.5296 0.5077 0.4279 0.3604 0.2991 0.1818 0.1313 0.1506 0.1526 0.1526 free energy = -0.319234087363E+04 energy without entropy= -0.319215684933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 30) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.1280035E-03 (-0.7796581E-05) number of electron 1496.0000080 magnetization augmentation part 61.4368609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 2.7938 2.7938 1.7370 1.7370 2.3236 1.2742 1.4857 1.4857 1.4443 1.1115 1.0001 1.0001 0.8800 0.8800 0.7444 0.7444 0.6040 0.6040 0.6239 0.6239 0.2991 0.1818 0.1313 0.1526 0.1526 0.1506 0.3604 0.4279 0.4481 free energy = -0.319234100163E+04 energy without entropy= -0.319215485546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 31) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.3612505E-03 (-0.4370121E-04) number of electron 1496.0000080 magnetization augmentation part 61.4377060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 2.9828 2.9828 2.3282 1.7244 1.7244 1.2743 1.4840 1.4840 1.4562 1.1086 0.9728 0.9728 0.8890 0.8890 0.7320 0.7320 0.5973 0.5973 0.6157 0.6157 0.1818 0.1313 0.1526 0.1526 0.1506 0.2991 0.4282 0.4342 0.3602 0.3602 free energy = -0.319234136288E+04 energy without entropy= -0.319215170650E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 32) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.1335368E-03 (-0.2104936E-04) number of electron 1496.0000080 magnetization augmentation part 61.4379920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.9834 2.9834 2.3275 1.7255 1.7255 1.2743 1.4949 1.4949 1.4615 1.1081 0.9701 0.9701 0.8916 0.8916 0.7301 0.7301 0.5977 0.5977 0.6485 0.5761 0.1818 0.1313 0.1506 0.1526 0.1526 0.2991 0.3604 0.4277 0.4220 0.4220 0.0699 free energy = -0.319234149642E+04 energy without entropy= -0.319215136711E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 33) --------------------------------------- eigenvalue-minimisations : 1242 total energy-change (2. order) :-0.4192698E-05 (-0.5921406E-06) number of electron 1496.0000080 magnetization augmentation part 61.4379920 magnetization free energy = -0.319234150061E+04 energy without entropy= -0.319215138209E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4330 2 -54.3353 3 -54.5587 4 -53.8840 5 -53.8365 6 -54.1913 7 -56.8870 8 -56.6189 9 -55.9946 10 -53.8467 11 -55.3421 12 -53.8994 13 -53.7387 14 -53.7249 15 -54.0856 16 -54.9737 17 -54.8534 18 -55.4847 19 -54.6004 20 -54.4140 21 -54.4060 22 -54.1686 23 -55.7459 24 -55.5119 25 -53.9170 26 -53.8886 27 -53.9211 28 -53.9989 29 -54.3271 30 -54.5925 31 -54.4130 32 -54.0683 33 -54.6904 34 -54.3481 35 -55.7394 36 -55.2126 37 -53.9860 38 -53.7840 39 -53.8245 40 -53.5309 41 -53.8194 42 -53.3213 43 -53.6827 44 -54.7628 45 -54.8270 46 -54.7350 47 -54.5548 48 -54.4938 49 -54.8959 50 -56.9858 51 -56.7490 52 -57.7987 53 -54.2431 54 -53.9133 55 -54.1478 56 -53.7471 57 -53.4953 58 -53.9433 59 -54.7553 60 -54.6042 61 -55.4195 62 -54.3554 63 -54.2211 64 -54.4343 65 -54.3083 66 -55.6823 67 -55.3169 68 -53.8801 69 -53.9326 70 -53.9007 71 -53.9212 72 -54.0867 73 -54.2113 74 -53.5848 75 -53.0202 76 -53.0407 77 -52.9519 78 -54.9873 79 -55.1405 80 -53.7326 81 -53.6328 82 -53.8319 83 -53.5987 84 -53.4428 85 -53.5097 86 -54.8893 87 -54.1917 88 -54.1179 89 -53.3569 90 -54.6432 91 -54.1454 92 -54.1753 93 -56.7596 94 -56.8576 95 -56.3898 96 -54.6518 97 -53.9943 98 -53.9359 99 -54.1621 100 -54.4959 101 -54.2955 102 -54.5076 103 -55.0401 104 -55.3783 105 -54.3504 106 -54.1551 107 -54.4709 108 -54.4106 109 -55.8385 110 -56.2816 111 -55.4135 112 -55.3068 113 -54.7088 114 -54.3952 115 -55.3119 116 -54.7711 117 -54.0694 118 -54.1102 119 -53.6952 120 -54.1852 121 -54.5554 122 -54.6153 123 -53.2911 124 -53.4239 125 -53.3832 126 -53.6236 127 -53.3516 128 -53.4171 129 -54.9737 130 -54.7348 131 -54.5406 132 -54.4643 133 -54.5815 134 -54.4268 135 -54.5810 136 -56.6870 137 -57.0807 138 -55.7747 139 -54.5665 140 -53.9109 141 -54.2414 142 -54.9225 143 -54.0465 144 -54.2522 145 -54.7654 146 -54.6602 147 -55.4462 148 -54.1454 149 -54.2941 150 -53.9617 151 -53.8419 152 -54.6243 153 -55.0716 154 -53.8074 155 -53.7377 156 -53.7016 157 -53.5216 158 -53.9109 159 -54.0218 160 -54.0317 161 -53.4235 162 -53.4031 163 -53.0844 164 -55.4464 165 -55.5439 166 -54.2217 167 -54.0270 168 -54.3272 169 -54.2468 170 -52.9226 171 -53.2942 172 -55.3275 173 -54.3877 174 -54.4968 175 -54.2759 176 -54.1551 177 -54.1763 178 -54.4052 179 -56.9320 180 -56.5632 181 -57.2731 182 -53.6559 183 -53.4994 184 -53.4524 185 -53.3213 186 -53.2808 187 -53.2747 188 -54.0331 189 -53.8733 190 -54.7534 191 -54.0109 192 -53.8097 193 -53.8228 194 -53.7043 195 -55.1643 196 -55.0138 197 -54.1130 198 -53.9953 199 -53.6580 200 -54.1251 201 -54.9234 202 -54.2108 203 -54.0232 204 -54.1235 205 -54.6623 206 -53.3268 207 -54.0981 208 -55.7662 209 -54.1075 210 -53.9478 211 -53.9881 212 -53.8859 213 -53.3487 214 -53.3597 215 -54.9930 216 -53.4092 217 -54.5654 218 -54.7807 219 -54.1667 220 -55.7953 221 -55.4097 222 -56.3155 223 -55.4557 224 -58.1281 225 -54.4897 226 -54.2866 227 -54.2254 228 -54.3380 229 -54.2148 230 -53.8006 231 -54.8529 232 -54.4628 233 -55.2843 234 -54.2359 235 -54.1035 236 -54.2709 237 -54.2641 238 -55.5050 239 -55.5554 240 -54.4332 241 -54.8348 242 -54.8971 243 -54.9101 244 -56.2424 245 -53.8285 246 -54.5117 247 -54.2087 248 -54.6538 249 -54.1830 250 -54.7748 251 -55.1903 252 -53.8421 253 -53.5501 254 -53.9006 255 -53.9632 256 -52.7431 257 -52.8302 258 -54.9639 259 -37.5178 260 -37.6489 261 -35.9801 262 -37.4546 263 -36.8327 264 -37.1126 265 -38.2218 266 -38.1431 267 -37.8800 268 -38.0495 269 -37.9698 270 -37.6145 271 -37.4665 272 -37.3041 273 -37.5639 274 -37.2757 275 -37.4639 276 -37.1167 277 -37.3627 278 -37.0763 279 -37.5579 280 -37.2443 281 -36.7201 282 -37.3492 283 -37.3357 284 -37.2991 285 -36.9210 286 -37.4708 287 -36.9213 288 -37.8240 289 -37.6727 290 -37.4205 291 -36.9872 292 -37.1071 293 -36.7324 294 -37.9974 295 -38.1719 296 -37.6527 297 -37.7671 298 -37.8514 299 -37.6066 300 -37.3172 301 -37.3240 302 -37.4358 303 -37.2880 304 -36.7274 305 -36.7062 306 -36.7012 307 -36.7663 308 -37.0410 309 -37.1914 310 -36.6861 311 -36.8615 312 -36.6834 313 -36.7819 314 -36.9750 315 -36.9797 316 -36.8718 317 -34.7482 318 -37.1082 319 -37.6365 320 -37.0604 321 -37.1803 322 -37.4006 323 -37.8552 324 -38.2026 325 -37.3903 326 -37.5422 327 -37.9286 328 -37.9831 329 -38.8095 330 -38.3049 331 -37.9632 332 -37.8741 333 -37.3057 334 -37.3718 335 -37.2317 336 -37.0423 337 -36.7808 338 -36.8916 339 -36.7259 340 -36.7898 341 -37.1034 342 -36.9175 343 -36.7213 344 -36.7095 345 -36.8682 346 -37.9466 347 -37.9850 348 -37.4650 349 -37.0505 350 -37.7547 351 -37.7928 352 -38.1698 353 -38.3886 354 -37.5593 355 -37.7460 356 -37.4837 357 -37.1875 358 -37.7367 359 -36.9420 360 -37.0022 361 -36.9513 362 -37.1009 363 -37.3202 364 -37.0029 365 -37.2875 366 -37.6363 367 -37.7771 368 -37.5381 369 -36.4974 370 -36.5236 371 -36.5375 372 -36.8629 373 -36.5829 374 -36.9732 375 -37.6457 376 -37.4406 377 -37.4417 378 -37.0030 379 -36.8457 380 -36.5503 381 -37.5448 382 -37.4818 383 -37.4069 384 -37.5833 385 -37.5854 386 -37.5167 387 -37.3331 388 -37.5657 389 -37.0924 390 -37.3868 391 -37.0552 392 -37.2340 393 -36.8446 394 -37.2473 395 -37.8334 396 -37.7996 397 -37.3598 398 -36.9048 399 -36.9394 400 -37.1754 401 -36.9323 402 -36.9792 403 -37.0509 404 -37.6147 405 -37.4977 406 -37.6103 407 -37.4739 408 -37.4422 409 -37.7236 410 -37.9195 411 -37.8689 412 -37.8069 413 -37.7533 414 -37.6799 415 -37.6724 416 -38.4494 417 -38.0308 418 -37.7653 419 -38.0505 420 -37.2012 421 -37.5554 422 -37.4294 423 -36.5357 424 -37.2709 425 -37.0966 426 -37.2401 427 -36.4364 428 -36.5333 429 -36.6897 430 -37.2239 431 -36.8746 432 -36.9036 433 -37.0070 434 -39.2459 435 -75.6154 436 -75.2152 437 -76.8159 438 -76.3201 439 -75.6859 440 -75.3668 441 -76.9315 442 -76.9281 443 -75.6343 444 -75.9546 445 -77.4441 446 -73.7666 447 -75.4030 448 -75.9089 449 -75.6520 450 -77.5492 451 -75.9491 452 -75.3326 453 -76.6511 454 -78.4626 455 -74.8992 456 -74.1972 457 -76.8549 458 -77.6498 459 -74.8071 460 -80.6247 461 -80.7973 462 -80.9242 463 -80.2026 464 -79.5555 465 -80.5538 466 -80.8946 467 -80.3451 468 -81.0328 469 -81.6187 470 -81.0664 471 -70.8030 472 -69.7789 473 -70.8609 474 -70.5249 475 -70.8358 476 -70.4620 477 -71.0446 478 -70.4646 479 -70.2333 480 -70.0890 481 -70.7487 482 -69.2734 E-fermi : 1.1390 XC(G=0): -7.5845 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.0212 2.00000 2 -26.2335 2.00000 3 -26.1883 2.00000 4 -25.5254 2.00000 5 -25.4792 2.00000 6 -25.2521 2.00000 7 -24.9689 2.00000 8 -24.7386 2.00000 9 -24.7190 2.00000 10 -24.6044 2.00000 11 -24.1066 2.00000 12 -23.8021 2.00000 13 -23.1832 2.00000 14 -22.8450 2.00000 15 -22.8006 2.00000 16 -22.5471 2.00000 17 -22.5287 2.00000 18 -22.4484 2.00000 19 -22.2557 2.00000 20 -22.2350 2.00000 21 -22.2176 2.00000 22 -22.1937 2.00000 23 -22.1618 2.00000 24 -21.9308 2.00000 25 -21.7216 2.00000 26 -21.6553 2.00000 27 -21.6029 2.00000 28 -21.5994 2.00000 29 -21.4861 2.00000 30 -21.4542 2.00000 31 -21.3237 2.00000 32 -21.2140 2.00000 33 -21.1959 2.00000 34 -21.1262 2.00000 35 -20.6708 2.00000 36 -20.6294 2.00000 37 -20.5562 2.00000 38 -20.5417 2.00000 39 -20.4232 2.00000 40 -20.2290 2.00000 41 -19.7051 2.00000 42 -19.6285 2.00000 43 -19.3732 2.00000 44 -19.3132 2.00000 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1.48310 0.10819 0.421827 -0.382130 0.019420 11.81836 15.58697 11.96920 0.059024 0.447556 -0.376759 4.25207 14.56765 1.26283 -0.729846 0.104432 -0.401157 10.04924 5.35170 10.69097 0.070062 -0.029145 0.126876 2.17785 10.54834 16.91586 -0.035797 0.205651 0.085028 8.28681 12.73093 1.26559 0.256395 -0.108330 -0.103681 5.79447 1.23305 10.66621 -0.534202 0.118802 -0.058924 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.034686 0.005086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3192.3415006122 eV energy without entropy= -3192.1513820929 energy(sigma->0) = -3192.27812777 d Force = 0.8050565E-01[ 0.406E-02, 0.157E+00] d Energy = 0.8131818E-01-0.813E-03 d Force = 0.8385132E+02[ 0.836E+02, 0.841E+02] d Ewald = 0.8385222E+02-0.905E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7904632E+00 (-0.2101456E+02) number of electron 1496.0000163 magnetization augmentation part 61.4048340 magnetization free energy = -0.319313195962E+04 energy without entropy= -0.319299932661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.5969521E+00 (-0.6141611E+00) number of electron 1496.0000168 magnetization augmentation part 61.3863668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3174 0.3174 free energy = -0.319372891171E+04 energy without entropy= -0.319351443772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1604832E+00 (-0.2226321E+00) number of electron 1496.0000162 magnetization augmentation part 61.4175859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5245 0.8666 0.1823 free energy = -0.319356842850E+04 energy without entropy= -0.319346860368E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5982290E-01 (-0.3609826E-01) number of electron 1496.0000163 magnetization augmentation part 61.4015915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 1.0043 0.1827 0.5806 free energy = -0.319350860560E+04 energy without entropy= -0.319337545781E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1498866E-01 (-0.3001496E-01) number of electron 1496.0000164 magnetization augmentation part 61.3925012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 1.5868 0.8997 0.1980 0.1710 free energy = -0.319352359426E+04 energy without entropy= -0.319335792919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 6) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.1105489E-02 (-0.2699628E-01) number of electron 1496.0000163 magnetization augmentation part 61.3818836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7117 1.9972 0.9644 0.2677 0.1834 0.1459 free energy = -0.319352469975E+04 energy without entropy= -0.319334188504E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 7) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.3603931E-01 (-0.4604342E-01) number of electron 1496.0000164 magnetization augmentation part 61.3942832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 2.1518 0.9682 0.4653 0.2182 0.1735 0.1368 free energy = -0.319348866044E+04 energy without entropy= -0.319333437873E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 8) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7310284E-02 (-0.5039392E-02) number of electron 1496.0000164 magnetization augmentation part 61.3877142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6533 2.2093 0.9047 0.6673 0.2782 0.2008 0.1755 0.1377 free energy = -0.319348135015E+04 energy without entropy= -0.319329661999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 9) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.5844129E-03 (-0.7145820E-03) number of electron 1496.0000163 magnetization augmentation part 61.3933411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6642 2.2734 0.9780 0.9780 0.3866 0.2151 0.1370 0.1774 0.1676 free energy = -0.319348076574E+04 energy without entropy= -0.319330578839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1289117E-02 (-0.3681444E-03) number of electron 1496.0000163 magnetization augmentation part 61.3918004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.2815 1.0632 1.0632 0.5818 0.3611 0.2187 0.1371 0.1786 0.1612 free energy = -0.319347947662E+04 energy without entropy= -0.319330251463E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1866237E-03 (-0.1996686E-03) number of electron 1496.0000163 magnetization augmentation part 61.3929022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 2.2936 1.2036 1.2036 0.7355 0.3797 0.2213 0.2086 0.1770 0.1374 0.1590 free energy = -0.319347966325E+04 energy without entropy= -0.319330081724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 12) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1932703E-03 (-0.1929002E-03) number of electron 1496.0000163 magnetization augmentation part 61.3921372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.3228 1.3401 1.2409 0.7903 0.4514 0.3624 0.2177 0.1789 0.1373 0.1636 0.1542 free energy = -0.319347946998E+04 energy without entropy= -0.319330285354E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 13) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1324006E-03 (-0.4355081E-04) number of electron 1496.0000163 magnetization augmentation part 61.3923038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 2.4270 1.6003 1.0524 1.0524 0.8565 0.4139 0.3382 0.2179 0.1789 0.1373 0.1636 0.1530 free energy = -0.319347933758E+04 energy without entropy= -0.319330194163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6496310E-05 (-0.1038572E-04) number of electron 1496.0000163 magnetization augmentation part 61.3922518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.5154 1.6369 1.1309 1.1309 0.8591 0.4839 0.4008 0.3388 0.2178 0.1790 0.1373 0.1635 0.1531 free energy = -0.319347934407E+04 energy without entropy= -0.319330219405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 15) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) : 0.8477349E-05 (-0.3005306E-05) number of electron 1496.0000163 magnetization augmentation part 61.3922518 magnetization free energy = -0.319347933560E+04 energy without entropy= -0.319330259751E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4239 2 -54.3191 3 -54.5404 4 -53.8813 5 -53.8453 6 -54.1896 7 -56.8752 8 -56.6398 9 -55.9970 10 -53.8336 11 -55.3221 12 -53.9120 13 -53.7180 14 -53.7082 15 -54.0817 16 -54.9780 17 -54.8503 18 -55.4882 19 -54.5999 20 -54.4105 21 -54.4129 22 -54.1767 23 -55.7480 24 -55.5086 25 -53.8965 26 -53.8752 27 -53.9177 28 -53.9942 29 -54.3137 30 -54.5797 31 -54.4110 32 -54.0555 33 -54.6926 34 -54.3540 35 -55.7328 36 -55.1892 37 -53.9744 38 -53.7665 39 -53.7929 40 -53.5101 41 -53.8147 42 -53.3149 43 -53.6570 44 -54.7528 45 -54.8130 46 -54.7275 47 -54.5486 48 -54.4887 49 -54.8877 50 -56.9907 51 -56.7276 52 -57.8015 53 -54.2505 54 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-5772.41721 441.17319 Hartree 20854.69456 14878.32429 32963.95510 5106.20375 -4705.55337 460.63694 E(xc) -5889.40116 -5881.75724 -5898.71275 -5.10822 -4.10570 0.94913 Local -39547.15727-28823.22034-63417.30444 -9628.78821 10410.58784 -881.78583 n-local -2636.99843 -2633.28898 -2630.98691 1.31348 2.04722 -4.51562 augment 307.36028 308.82495 313.44108 3.05143 -2.15664 0.45522 Kinetic 24270.83024 24088.90211 24667.96186 107.37737 50.23364 -51.47877 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 112.6969112 53.2723488 145.2714413 4.1720416 -21.3642167 -34.5657256 in kB 35.6530448 16.8533584 45.9583954 1.3198763 -6.7588310 -10.9352896 external PRESSURE = 32.8215995 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal 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-0.141391 0.149351 8.15992 11.58869 12.22222 -0.076845 0.239466 -0.346217 14.61225 16.81445 14.94319 0.278480 -0.044185 0.091102 16.87042 5.71868 1.52288 -0.056482 0.018586 -0.357611 13.45645 17.03996 6.26191 -0.122701 0.025172 0.053244 15.38942 9.23858 12.06727 -0.157264 0.033473 0.118665 12.98627 11.23585 16.25686 0.027659 0.116156 0.015069 9.23958 1.47506 0.10584 0.311254 -0.223162 -0.137931 11.80909 15.59315 11.95780 0.162410 0.093025 -0.223980 4.24880 14.57418 1.25862 -0.512328 0.074772 -0.215491 10.04995 5.35345 10.69907 -0.010570 -0.005687 0.186220 2.17682 10.54291 16.92212 0.150903 -0.076114 -0.147335 8.29791 12.72336 1.26230 0.301254 0.035482 -0.165556 5.79086 1.23326 10.67010 -0.253504 -0.003083 0.039178 ----------------------------------------------------------------------------------- total drift: -0.021407 0.034233 -0.016952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3193.4793355967 eV energy without entropy= -3193.3025975083 energy(sigma->0) = -3193.42042290 d Force = 0.1141335E+01[ 0.571E+00, 0.171E+01] d Energy = 0.1137835E+01 0.350E-02 d Force = 0.2542509E+03[ 0.253E+03, 0.256E+03] d Ewald = 0.2542534E+03-0.244E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.137835 1 .order -1.141335 -1.712134 -0.570536 (g-gl).g = 0.646E+01 g.g = 0.645E+01 gl.gl = 0.803E+01 g(Force) = 0.645E+01 g(Stress)= 0.000E+00 ortho = 0.526E-01 gamma = 0.80508 trial = 0.26370 opt step = 0.39927 (harmonic = 0.39549) maximal distance =0.04826292 next E = -3193.625513 (d E = -1.28401) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5209012E-01 (-0.5553319E+01) number of electron 1496.0000173 magnetization augmentation part 61.3765001 magnetization free energy = -0.319353143419E+04 energy without entropy= -0.319339119791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1629055E+00 (-0.1638410E+00) number of electron 1496.0000177 magnetization augmentation part 61.3621191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3083 0.3083 free energy = -0.319369433973E+04 energy without entropy= -0.319346322328E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4745019E-01 (-0.6612532E-01) number of electron 1496.0000173 magnetization augmentation part 61.3811172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4932 0.8131 0.1733 free energy = -0.319364688954E+04 energy without entropy= -0.319351688103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 4) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1103299E-01 (-0.1071639E-01) number of electron 1496.0000174 magnetization augmentation part 61.3770325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5143 0.9800 0.3957 0.1672 free energy = -0.319363585655E+04 energy without entropy= -0.319349216391E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 5) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4909134E-02 (-0.5971061E-02) number of electron 1496.0000174 magnetization augmentation part 61.3708054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6411 1.3917 0.8085 0.2086 0.1556 free energy = -0.319363094741E+04 energy without entropy= -0.319345932303E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.5727916E-02 (-0.2923410E-02) number of electron 1496.0000174 magnetization augmentation part 61.3683356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 1.9056 0.9300 0.2579 0.1699 0.1440 free energy = -0.319363667533E+04 energy without entropy= -0.319346201991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.8860884E-02 (-0.5460742E-02) number of electron 1496.0000174 magnetization augmentation part 61.3731974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 2.1276 0.9655 0.3786 0.2196 0.1600 0.1331 free energy = -0.319362781444E+04 energy without entropy= -0.319347191957E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.3660875E-02 (-0.1465956E-02) number of electron 1496.0000175 magnetization augmentation part 61.3683631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6248 2.1873 0.9481 0.4846 0.2594 0.1999 0.1617 0.1324 free energy = -0.319362415357E+04 energy without entropy= -0.319344711740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 9) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5735235E-03 (-0.2822409E-03) number of electron 1496.0000174 magnetization augmentation part 61.3717953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6532 2.2688 0.9532 0.9532 0.3652 0.2203 0.1742 0.1584 0.1321 free energy = -0.319362358005E+04 energy without entropy= -0.319345178499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 10) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.1855571E-03 (-0.9086367E-04) number of electron 1496.0000174 magnetization augmentation part 61.3711597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6491 2.2821 1.0233 1.0233 0.4845 0.3436 0.2239 0.1712 0.1577 0.1323 free energy = -0.319362339449E+04 energy without entropy= -0.319345125978E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 11) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.5372445E-04 (-0.8311179E-04) number of electron 1496.0000174 magnetization augmentation part 61.3718730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.3041 1.2189 1.2189 0.7251 0.3625 0.2236 0.1323 0.1787 0.1575 0.1620 free energy = -0.319362344821E+04 energy without entropy= -0.319345026854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1024854E-03 (-0.4599625E-04) number of electron 1496.0000174 magnetization augmentation part 61.3713978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.3357 1.4105 1.2039 0.7663 0.5083 0.3578 0.2229 0.1322 0.1734 0.1582 0.1533 free energy = -0.319362334573E+04 energy without entropy= -0.319345033635E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 13) --------------------------------------- eigenvalue-minimisations : 2079 total energy-change (2. order) : 0.8730422E-05 (-0.5315902E-05) number of electron 1496.0000174 magnetization augmentation part 61.3713978 magnetization free energy = -0.319362333700E+04 energy without entropy= -0.319345004657E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4209 2 -54.3121 3 -54.5323 4 -53.8833 5 -53.8554 6 -54.1906 7 -56.8693 8 -56.6530 9 -55.9989 10 -53.8223 11 -55.3096 12 -53.9176 13 -53.7066 14 -53.6958 15 -54.0782 16 -54.9786 17 -54.8470 18 -55.4887 19 -54.5985 20 -54.4073 21 -54.4152 22 -54.1795 23 -55.7476 24 -55.5054 25 -53.8848 26 -53.8670 27 -53.9148 28 -53.9905 29 -54.3056 30 -54.5718 31 -54.4092 32 -54.0483 33 -54.6927 34 -54.3567 35 -55.7299 36 -55.1775 37 -53.9687 38 -53.7578 39 -53.7770 40 -53.5000 41 -53.8112 42 -53.3112 43 -53.6439 44 -54.7464 45 -54.8045 46 -54.7226 47 -54.5444 48 -54.4852 49 -54.8822 50 -56.9919 51 -56.7147 52 -57.8020 53 -54.2536 54 -53.9254 55 -54.1656 56 -53.7609 57 -53.5036 58 -53.9621 59 -54.7792 60 -54.6267 61 -55.4510 62 -54.3811 63 -54.2449 64 -54.4601 65 -54.3324 66 -55.7034 67 -55.3288 68 -53.8944 69 -53.9466 70 -53.9107 71 -53.9274 72 -54.0923 73 -54.2012 74 -53.5731 75 -52.9986 76 -53.0447 77 -52.9344 78 -54.9787 79 -55.1152 80 -53.7043 81 -53.5991 82 -53.8070 83 -53.5738 84 -53.4427 85 -53.5097 86 -54.8489 87 -54.2899 88 -54.1567 89 -53.3704 90 -54.7289 91 -54.2072 92 -54.2073 93 -56.8040 94 -56.9909 95 -56.3575 96 -54.6227 97 -53.9852 98 -53.9352 99 -54.1418 100 -54.4889 101 -54.2949 102 -54.5196 103 -55.0491 104 -55.4211 105 -54.3851 106 -54.1961 107 -54.5064 108 -54.4584 109 -55.8819 110 -56.4034 111 -55.5295 112 -55.5191 113 -54.8261 114 -54.5367 115 -55.4679 116 -54.8447 117 -54.1031 118 -54.1791 119 -53.7297 120 -54.2002 121 -54.5430 122 -54.6095 123 -53.2881 124 -53.4300 125 -53.3643 126 -53.6078 127 -53.3914 128 -53.4460 129 -54.9554 130 -54.6883 131 -54.4667 132 -54.4154 133 -54.5466 134 -54.3939 135 -54.5684 136 -56.8251 137 -57.0749 138 -55.8019 139 -54.5666 140 -53.9567 141 -54.2438 142 -54.9143 143 -54.0397 144 -54.2426 145 -54.7994 146 -54.6511 147 -55.4517 148 -54.1703 149 -54.3180 150 -53.9602 151 -53.8406 152 -54.6432 153 -55.0765 154 -53.8117 155 -53.7292 156 -53.6917 157 -53.4920 158 -53.9041 159 -54.0026 160 -53.9670 161 -53.3922 162 -53.3595 163 -53.0688 164 -55.3763 165 -55.5760 166 -54.2495 167 -54.0738 168 -54.3487 169 -54.3163 170 -52.9164 171 -53.2794 172 -55.3731 173 -54.4474 174 -54.5745 175 -54.3250 176 -54.1983 177 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 110.1997604 49.7212289 143.3109047 2.5146174 -20.3531741 -35.3820576 in kB 34.8630406 15.7299182 45.3381557 0.7955299 -6.4389753 -11.1935462 external PRESSURE = 31.9770382 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.066316 6.91719 1.93289 16.52344 -0.226169 0.229270 0.000759 4.79091 1.48928 0.62633 -0.146846 0.095257 0.092284 7.11241 17.13036 3.90830 0.002375 0.067026 -0.056566 9.21091 0.43341 2.68189 0.006186 0.125077 -0.227290 2.47672 4.40163 4.99587 0.016019 0.163648 -0.072536 3.27918 3.72197 6.41393 -0.012280 -0.095588 -0.104819 1.66151 4.42421 6.55715 -0.052669 0.118025 -0.007943 0.07972 1.76256 4.25628 -0.152398 0.192016 -0.002984 0.86326 3.22559 3.65848 -0.056661 0.068776 0.052502 16.89807 3.33287 5.04199 -0.184798 0.262553 -0.115498 5.15212 10.65267 13.88122 0.015112 -0.038978 0.048296 1.90283 6.98920 14.83140 0.006246 -0.264058 0.246767 3.50730 6.84246 12.89827 -0.079645 -0.121751 0.095053 7.48742 8.60301 10.82028 -0.030000 -0.068803 0.081599 5.31461 5.98594 13.50372 -0.083501 -0.036095 0.156119 7.03408 4.17580 13.22173 0.048344 0.040577 0.111417 9.95949 7.24307 9.67892 -0.041766 0.009094 0.020755 9.54215 3.69161 11.98427 0.081487 0.083653 0.111731 13.92647 5.45042 8.26724 0.037916 -0.013008 0.187003 11.98557 6.64803 9.36305 0.045856 -0.026749 0.100336 10.69868 2.86974 10.95937 0.010294 0.036602 0.054905 12.71885 1.81739 10.17940 -0.014137 -0.029310 0.037510 13.60782 15.72834 9.28877 -0.044284 -0.117440 -0.009056 12.82827 0.62285 8.56721 0.055087 0.008852 0.063048 16.61093 2.48925 9.14241 0.131163 -0.125898 0.099425 -0.29212 0.65777 10.73011 -0.022216 0.079610 0.614468 -0.53604 13.26148 7.36195 -0.041599 0.220033 0.245661 1.66386 14.67453 10.51768 0.121652 0.133661 0.009561 3.24955 15.66202 8.89838 -0.326931 -0.106836 -0.258709 6.06748 15.21429 3.04408 -0.087269 -0.084283 0.019160 5.84869 14.91579 5.37641 0.229224 -0.388490 -0.151300 2.13814 12.79696 4.78429 0.281854 -0.360137 -0.123484 2.34611 13.15234 2.35957 0.086431 0.096396 0.074510 15.34277 12.89661 9.44311 -0.047433 -0.015878 -0.048763 14.67194 13.75794 8.06015 -0.091985 -0.036500 -0.194375 14.02640 14.05106 9.65776 0.026164 -0.095869 -0.093381 0.69543 16.59099 12.13694 -0.117632 -0.186916 0.070891 0.57897 14.81670 11.81366 0.032124 -0.054302 -0.213710 16.95912 15.44891 13.18585 0.345085 0.338203 0.030294 8.57729 15.13584 11.80246 -0.401854 -0.036558 -0.431322 3.97004 14.85097 9.94974 -0.378281 -0.247704 0.290578 4.83902 12.99225 11.12099 -0.019380 0.086951 0.158431 6.49031 10.67099 15.11983 0.093725 0.105066 -0.071720 5.78915 14.19666 14.21955 0.488302 0.261921 0.125407 7.14732 15.27383 16.22301 -0.202709 0.095270 0.350905 7.18667 10.87827 1.12775 0.147849 -0.025966 -0.123340 9.05028 14.66372 0.71518 0.116081 -0.212438 -0.030666 8.23221 11.39073 5.54842 0.096653 0.213422 -0.137423 7.65794 11.08348 3.20697 0.097045 -0.133022 -0.056229 9.25034 15.00854 2.39700 0.171863 0.004360 -0.180682 9.87465 15.26663 4.74636 0.031149 0.040606 -0.060364 5.69774 11.23149 7.80051 -0.020728 -0.146010 0.086941 8.09875 11.28538 7.30431 0.018444 0.141647 0.143727 7.67588 15.40144 6.54542 -0.076254 0.148377 -0.055380 5.15803 15.34760 7.02141 0.132400 -0.426752 0.058558 0.75118 14.49117 5.64957 0.277429 0.205695 0.578878 2.58583 11.47805 6.47845 -0.286944 -0.019676 0.351770 0.89449 10.43095 5.25855 -0.038111 -0.059619 -0.198752 0.87075 9.28990 1.57443 0.045148 -0.188660 0.116563 16.69850 10.25992 3.39203 0.053924 -0.143889 0.203550 0.26433 14.18262 1.82225 -0.157003 -0.086719 -0.007736 1.42604 13.19334 -0.14601 -0.006107 -0.097739 0.004376 3.04411 0.47491 6.73876 -0.238310 -0.895678 0.273957 3.34182 16.23753 5.74461 -0.048555 -0.214830 -0.300566 3.85111 16.24253 7.39678 0.718374 0.331097 0.347070 2.49651 11.90191 9.58892 0.154942 -0.035414 -0.154788 1.27280 12.98228 10.06185 -0.368802 0.021333 -0.229042 2.95536 13.29996 10.47917 -0.197591 -0.152985 -0.131456 6.15604 3.93299 8.81282 0.081093 -0.030377 -0.278141 5.55211 2.21500 10.73954 0.042359 0.112989 0.042841 0.15939 4.24756 16.83795 0.204575 -0.117907 -0.171635 16.04387 7.40284 2.99272 -0.241442 0.670568 0.652717 0.14456 12.13384 13.93476 0.109521 -0.067226 -0.064366 8.92938 16.67092 9.38789 0.165827 0.125147 -0.069668 14.41499 11.43700 12.15287 0.004074 -0.197044 -0.173745 16.26481 7.30665 10.99827 -1.227239 1.854836 -0.133920 13.51593 5.48240 5.95702 -0.055676 -0.020231 0.062741 4.54699 4.99466 4.27741 0.103472 -0.056420 -0.075832 8.32577 2.84343 15.50476 0.048472 -0.208348 0.328835 10.83679 0.27934 1.33490 0.408137 -0.174729 -0.672671 14.73847 15.42793 2.36588 0.095776 0.269416 -0.282044 16.24711 8.62527 0.28819 -0.033336 0.040799 -0.007775 6.51568 15.07960 1.16875 3.777473 -0.503141 1.183269 1.97781 15.25361 1.12661 -1.725560 0.021465 0.583448 1.44684 16.55707 10.08334 -0.250856 0.227921 -0.187194 4.82170 -0.00361 2.70419 -0.080375 0.193971 0.106193 3.56192 12.27231 16.09394 -0.631620 -1.682784 -0.091794 1.78179 8.23635 0.33321 0.364882 0.836437 -0.801732 14.40178 2.97849 8.47588 -0.042658 0.049194 0.298471 4.37682 12.72911 6.24101 0.048374 0.190052 -0.238419 7.73673 1.45782 11.81078 -1.079902 -1.020360 -1.048341 3.83575 0.57060 9.56817 1.088132 -0.108699 0.477368 9.31870 13.57683 6.62901 -0.036727 -0.002820 -0.160028 16.72114 12.87182 3.97951 -0.053827 0.099048 -0.379861 10.30432 6.26590 14.61390 -0.294650 0.181628 0.246928 12.08024 5.65083 12.79238 -0.144409 0.001159 -0.006542 12.64022 10.32723 5.74951 -0.133506 0.057154 -0.022990 11.17447 11.06317 7.25534 -0.049729 0.083737 -0.009716 15.30661 5.81961 12.71023 -0.070466 -0.018135 -0.118661 14.57292 2.54669 11.82583 0.278585 0.071536 -0.130827 4.82033 14.45941 12.50969 0.052752 -0.141071 -0.549922 6.00110 1.04384 13.34398 0.451660 0.143055 0.243324 4.47861 8.19885 11.25776 -0.117395 -0.204061 0.087980 6.09369 9.60953 12.15077 -0.039727 0.002519 0.028364 5.95904 11.77517 12.38054 0.190893 -0.144380 0.207064 8.16570 11.59656 12.22502 -0.127022 0.245159 -0.318403 14.61282 16.81678 14.94852 0.386844 -0.071066 0.097846 16.86831 5.71756 1.52461 -0.015769 0.001965 -0.426554 13.45223 17.04058 6.26281 -0.133065 0.025951 0.066446 15.39062 9.24027 12.06092 -0.106543 0.083806 0.342226 12.98086 11.23643 16.25541 0.067272 0.124698 0.053476 9.23627 1.47092 0.10463 0.257234 -0.145634 -0.216996 11.80432 15.59633 11.95194 0.215745 -0.089635 -0.147095 4.24711 14.57754 1.25645 -0.427855 0.039620 -0.102976 10.05032 5.35434 10.70323 -0.051813 0.007814 0.216252 2.17629 10.54011 16.92535 0.230760 -0.233538 -0.254981 8.30362 12.71947 1.26061 0.323058 0.106973 -0.196803 5.78900 1.23337 10.67211 -0.110588 -0.064746 0.085789 ----------------------------------------------------------------------------------- total drift: -0.034463 0.000006 -0.038834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3193.6233369975 eV energy without entropy= -3193.4500465722 energy(sigma->0) = -3193.56557352 d Force = 0.1436098E+00[-0.609E-02, 0.293E+00] d Energy = 0.1440014E+00-0.392E-03 d Force = 0.1296044E+03[ 0.129E+03, 0.130E+03] d Ewald = 0.1296053E+03-0.839E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7244741E+00 (-0.1793005E+02) number of electron 1496.0000277 magnetization augmentation part 61.3527732 magnetization free energy = -0.319434781984E+04 energy without entropy= -0.319421524475E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.4662243E+00 (-0.4775365E+00) number of electron 1496.0000282 magnetization augmentation part 61.3471516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3726 0.3726 free energy = -0.319481404411E+04 energy without entropy= -0.319464393624E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.7116729E-01 (-0.1719627E+00) number of electron 1496.0000275 magnetization augmentation part 61.3632203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5251 0.8701 0.1800 free energy = -0.319474287682E+04 energy without entropy= -0.319462998587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6561132E-01 (-0.3348435E-01) number of electron 1496.0000277 magnetization augmentation part 61.3441202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5813 0.9728 0.5926 0.1785 free energy = -0.319467726550E+04 energy without entropy= -0.319454251175E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.2125231E-01 (-0.2078891E-01) number of electron 1496.0000277 magnetization augmentation part 61.3507023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7375 1.6744 0.9258 0.1840 0.1657 free energy = -0.319469851781E+04 energy without entropy= -0.319455923833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 6) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) : 0.6258136E-02 (-0.1617585E-01) number of electron 1496.0000277 magnetization augmentation part 61.3363783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 2.0204 0.9627 0.2590 0.1832 0.1469 free energy = -0.319469225968E+04 energy without entropy= -0.319450186379E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.2957676E-01 (-0.3004094E-01) number of electron 1496.0000279 magnetization augmentation part 61.3398468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 2.1558 0.9633 0.4622 0.2158 0.1734 0.1386 free energy = -0.319466268292E+04 energy without entropy= -0.319449995536E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2305961E-03 (-0.4194670E-02) number of electron 1496.0000277 magnetization augmentation part 61.3474527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 2.2204 0.8348 0.8348 0.2481 0.1715 0.1715 0.1379 free energy = -0.319466291352E+04 energy without entropy= -0.319450748707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4209784E-02 (-0.1964374E-02) number of electron 1496.0000277 magnetization augmentation part 61.3429811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 2.2575 0.9691 0.9691 0.4126 0.2310 0.1704 0.1618 0.1359 free energy = -0.319465870373E+04 energy without entropy= -0.319449352189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1042701E-03 (-0.2667460E-03) number of electron 1496.0000277 magnetization augmentation part 61.3426259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.2744 1.0589 1.0589 0.4842 0.2563 0.2344 0.1737 0.1616 0.1360 free energy = -0.319465880800E+04 energy without entropy= -0.319448741136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2376771E-03 (-0.1196354E-03) number of electron 1496.0000277 magnetization augmentation part 61.3440158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 2.3020 1.2422 1.2422 0.7630 0.4140 0.2355 0.1359 0.1568 0.1743 0.1743 free energy = -0.319465857033E+04 energy without entropy= -0.319449313456E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 12) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1580205E-03 (-0.4016497E-04) number of electron 1496.0000277 magnetization augmentation part 61.3437441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 2.3553 1.3002 1.3002 0.8051 0.6723 0.4045 0.2340 0.1359 0.1576 0.1743 0.1743 free energy = -0.319465841231E+04 energy without entropy= -0.319448924125E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2864079E-05 (-0.1497383E-04) number of electron 1496.0000277 magnetization augmentation part 61.3438150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7351 2.4813 1.4298 1.2681 1.0664 0.8598 0.4547 0.3849 0.2344 0.1359 0.1576 0.1742 0.1742 free energy = -0.319465840944E+04 energy without entropy= -0.319448980493E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 14) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) :-0.2503250E-05 (-0.3942091E-05) number of electron 1496.0000277 magnetization augmentation part 61.3438150 magnetization free energy = -0.319465841194E+04 energy without entropy= -0.319448974140E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4347 2 -54.3257 3 -54.5369 4 -53.8870 5 -53.8737 6 -54.1910 7 -56.8822 8 -56.6559 9 -56.0004 10 -53.7864 11 -55.2812 12 -53.9221 13 -53.6802 14 -53.6592 15 -54.0646 16 -54.9701 17 -54.8259 18 -55.4814 19 -54.5893 20 -54.3998 21 -54.4102 22 -54.1772 23 -55.7452 24 -55.5000 25 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0.009640 0.100173 16.61325 2.48793 9.14988 0.121393 -0.123062 0.085707 -0.28077 0.65177 10.73315 -0.048697 0.115725 0.628936 -0.54555 13.26939 7.35985 -0.018297 0.253481 0.221580 1.67426 14.67452 10.51576 0.100303 0.053949 0.120662 3.26593 15.64736 8.89690 -0.233569 0.002885 -0.249921 6.06632 15.21617 3.03865 -0.034565 -0.039339 -0.021666 5.86789 14.88972 5.36269 0.400545 -0.281083 0.054868 2.15512 12.77197 4.78229 0.437028 -0.287244 -0.186299 2.34334 13.15270 2.35750 0.175748 0.127823 0.128304 15.34908 12.90200 9.43717 -0.101456 0.008240 -0.074239 14.67863 13.76801 8.04914 -0.060337 -0.026463 -0.051468 14.02569 14.05826 9.65348 0.166062 -0.129848 -0.166543 0.69499 16.60784 12.12389 -0.151763 -0.274035 0.113827 0.59320 14.83065 11.81518 0.072234 -0.133730 -0.216634 16.98257 15.46204 13.19281 0.298558 0.297961 0.227304 8.58670 15.14139 11.79920 -0.390149 -0.067469 -0.422818 3.97523 14.84471 9.95112 -0.344911 -0.217628 0.324205 4.83623 12.98655 11.12739 0.040697 0.188180 0.175162 6.49781 10.67739 15.11861 0.076888 0.054662 -0.100421 5.78156 14.20249 14.22619 0.440282 0.235248 0.123665 7.13084 15.26305 16.24307 -0.163865 0.021833 0.278925 7.19468 10.87329 1.11939 0.132492 -0.062788 -0.076245 9.06435 14.65759 0.71017 0.153489 -0.101903 0.026252 8.24215 11.39374 5.55112 0.081096 0.205314 -0.121898 7.66604 11.08175 3.20835 0.071481 -0.166881 -0.067487 9.26082 15.00419 2.38968 0.167729 0.031102 -0.197368 9.88163 15.26921 4.73849 0.023439 0.054629 -0.057158 5.70702 11.22827 7.80585 0.046589 -0.021931 0.113253 8.10492 11.29043 7.31561 0.073393 0.092443 0.123736 7.67437 15.40685 6.54549 -0.090759 0.103087 -0.046474 5.15737 15.34263 7.01288 0.004845 -0.254128 0.021374 0.76392 14.48268 5.63654 0.272674 0.235188 0.607519 2.58616 11.48553 6.50531 -0.222967 -0.081083 0.322248 0.90542 10.43437 5.26926 -0.071298 0.075154 -0.176451 0.86932 9.28133 1.58046 0.035126 -0.102504 0.151054 16.70397 10.25289 3.40210 0.037790 -0.152464 0.212147 0.25092 14.17348 1.81793 -0.148849 -0.043156 -0.005224 1.41781 13.18315 -0.14710 0.005080 -0.114008 0.019602 3.05723 0.47675 6.71772 -0.261093 -1.027661 0.299235 3.32959 16.22955 5.72654 -0.099767 -0.172024 0.087110 3.85340 16.24409 7.40369 0.542288 0.374494 0.110637 2.50970 11.88644 9.57728 0.108099 0.238577 -0.082912 1.25878 12.96760 10.06465 0.064352 -0.023227 -0.360315 2.95483 13.30654 10.47270 -0.221576 -0.256353 -0.076221 6.16456 3.93004 8.79621 0.043585 0.023807 -0.298597 5.54915 2.21235 10.74734 0.001154 0.210673 0.027671 0.16344 4.25699 16.82761 -0.025555 0.161159 -0.010344 16.04422 7.39576 3.00164 -0.468931 0.098723 0.126799 0.14495 12.13286 13.93438 0.140552 -0.062904 -0.088668 8.93771 16.67260 9.38736 -0.029333 0.070156 -0.130729 14.40705 11.43891 12.14808 -0.017953 -0.040465 -0.057823 16.26981 7.33301 10.98619 0.489400 -0.268289 -0.090120 13.51322 5.48385 5.96240 -0.018143 -0.041868 0.066900 4.54760 4.99627 4.26857 0.157835 -0.064535 -0.055777 8.32032 2.84774 15.50126 -0.177290 -0.143010 0.199451 10.84018 0.23354 1.28742 0.683155 0.011509 -0.532271 14.74845 15.43437 2.35576 0.028655 0.251369 -0.346150 16.26028 8.62376 0.28515 -0.061819 -0.010387 0.115009 6.53493 15.07197 1.16945 0.585699 -0.079444 0.051647 1.96095 15.24400 1.11970 0.045807 -0.037170 -0.247194 1.45287 16.55860 10.08345 -0.246553 0.051828 -0.270585 4.82473 -0.00275 2.70856 -0.334917 0.018948 0.210425 3.55649 12.27157 16.08732 -0.818086 -2.253165 -0.092790 1.78594 8.23628 0.33527 -0.033558 -0.134171 0.157259 14.40818 2.97955 8.48702 -0.045820 0.061642 0.180364 4.39227 12.70806 6.23410 0.153408 0.354169 -0.151294 7.74431 1.45399 11.79601 -0.614880 -0.595423 -0.673893 3.83947 0.57174 9.57083 0.852807 -0.136296 0.355677 9.31616 13.58587 6.62654 0.072184 0.026361 -0.163728 16.71544 12.87138 3.97559 0.019098 -0.046795 -0.176625 10.29619 6.27144 14.63197 -0.335867 0.210395 0.235940 12.06732 5.65183 12.81314 -0.024223 -0.055283 0.008940 12.63189 10.33050 5.74695 -0.157311 0.042120 -0.008070 11.16752 11.06802 7.25758 -0.033049 0.064374 -0.018890 15.29809 5.83649 12.70028 -0.056845 -0.041726 -0.106718 14.58385 2.55278 11.81856 0.275038 0.053597 -0.008643 4.81762 14.46200 12.50777 0.009221 -0.118198 -0.360660 6.02685 1.06796 13.36550 0.477727 0.184897 0.196286 4.47424 8.18608 11.26157 -0.110384 -0.205860 0.070633 6.08485 9.60382 12.15675 -0.076145 -0.054624 0.011437 5.96534 11.76920 12.37776 0.238507 -0.120264 0.258716 8.17407 11.61212 12.22652 -0.100883 0.174624 -0.285737 14.61762 16.81996 14.95839 0.336236 -0.034439 0.087979 16.86465 5.71570 1.52324 -0.014414 0.002679 -0.500684 13.44386 17.04186 6.26498 -0.091262 -0.004205 0.085074 15.39156 9.24393 12.05377 0.005040 0.055521 0.518923 12.97252 11.23863 16.25353 0.054567 0.121055 -0.009523 9.23331 1.46257 0.10045 -0.052918 -0.046193 -0.263106 11.79854 15.60073 11.94070 0.173493 -0.176045 0.022765 4.24004 14.58353 1.25182 -0.228262 0.130606 0.003919 10.05042 5.35591 10.71233 0.012391 0.013214 0.171671 2.17772 10.53313 16.92817 0.052536 -0.278319 -0.027192 8.31636 12.71407 1.25582 0.306080 0.119210 -0.122716 5.78479 1.23289 10.67630 0.178487 -0.194246 0.188226 ----------------------------------------------------------------------------------- total drift: -0.027599 0.010226 -0.070010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3194.6584119448 eV energy without entropy= -3194.4897414034 energy(sigma->0) = -3194.60218843 d Force = 0.1034325E+01[ 0.666E+00, 0.140E+01] d Energy = 0.1035075E+01-0.750E-03 d Force = 0.2240803E+03[ 0.223E+03, 0.225E+03] d Ewald = 0.2240851E+03-0.483E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.035075 1 .order -1.034325 -1.402804 -0.665845 (g-gl).g = 0.704E+01 g.g = 0.682E+01 gl.gl = 0.645E+01 g(Force) = 0.682E+01 g(Stress)= 0.000E+00 ortho =-0.449E-01 gamma = 1.09102 trial = 0.20705 opt step = 0.39412 (harmonic = 0.39412) maximal distance =0.05606439 next E = -3194.958459 (d E = -1.33512) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4159006E-01 (-0.1464075E+02) number of electron 1496.0000282 magnetization augmentation part 61.3267239 magnetization free energy = -0.319469999951E+04 energy without entropy= -0.319456654315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.3842913E+00 (-0.3866935E+00) number of electron 1496.0000287 magnetization augmentation part 61.3244688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3559 0.3559 free energy = -0.319508429080E+04 energy without entropy= -0.319494031957E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.6456689E-01 (-0.1385202E+00) number of electron 1496.0000281 magnetization augmentation part 61.3369521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5254 0.8804 0.1704 free energy = -0.319501972391E+04 energy without entropy= -0.319491938469E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5319280E-01 (-0.1882238E-01) number of electron 1496.0000281 magnetization augmentation part 61.3225100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 1.0195 0.7302 0.1693 free energy = -0.319496653111E+04 energy without entropy= -0.319484145411E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 5) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.2558339E-01 (-0.2340008E-01) number of electron 1496.0000284 magnetization augmentation part 61.3246178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7559 1.7316 0.9438 0.1666 0.1818 free energy = -0.319499211450E+04 energy without entropy= -0.319486708176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 6) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.1109543E-01 (-0.1043296E-01) number of electron 1496.0000283 magnetization augmentation part 61.3132631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 2.0506 0.9682 0.2831 0.1724 0.1430 free energy = -0.319498101907E+04 energy without entropy= -0.319482179720E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 7) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.2467120E-01 (-0.2607754E-01) number of electron 1496.0000283 magnetization augmentation part 61.3176265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 2.1767 0.9528 0.5393 0.2309 0.1683 0.1369 free energy = -0.319495634787E+04 energy without entropy= -0.319481340041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 8) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.3239410E-03 (-0.1597595E-02) number of electron 1496.0000283 magnetization augmentation part 61.3235591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 2.2249 0.8538 0.8538 0.2664 0.1902 0.1711 0.1369 free energy = -0.319495667181E+04 energy without entropy= -0.319482029627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1699462E-02 (-0.1048156E-02) number of electron 1496.0000283 magnetization augmentation part 61.3189490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 2.2580 0.9929 0.9929 0.4268 0.2374 0.1362 0.1656 0.1656 free energy = -0.319495497235E+04 energy without entropy= -0.319480844293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1966395E-03 (-0.2945679E-03) number of electron 1496.0000283 magnetization augmentation part 61.3201157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 2.2743 1.0838 1.0838 0.4985 0.2866 0.2411 0.1362 0.1657 0.1647 free energy = -0.319495477571E+04 energy without entropy= -0.319480670715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.8172692E-04 (-0.1356834E-03) number of electron 1496.0000283 magnetization augmentation part 61.3206746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 2.3028 1.2545 1.2545 0.7811 0.4205 0.2410 0.1362 0.1745 0.1710 0.1542 free energy = -0.319495469398E+04 energy without entropy= -0.319481073131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1583632E-03 (-0.3913206E-04) number of electron 1496.0000283 magnetization augmentation part 61.3204541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 2.3633 1.3032 1.3032 0.7493 0.7493 0.4090 0.2397 0.1362 0.1724 0.1724 0.1552 free energy = -0.319495453562E+04 energy without entropy= -0.319480733245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 13) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.5033799E-05 (-0.1232805E-04) number of electron 1496.0000283 magnetization augmentation part 61.3205394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7405 2.4840 1.3904 1.3904 0.9461 0.9461 0.4613 0.3922 0.2400 0.1362 0.1722 0.1722 0.1551 free energy = -0.319495454065E+04 energy without entropy= -0.319480795711E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 14) --------------------------------------- eigenvalue-minimisations : 1647 total energy-change (2. order) :-0.5345588E-05 (-0.3168518E-05) number of electron 1496.0000283 magnetization augmentation part 61.3205394 magnetization free energy = -0.319495454600E+04 energy without entropy= -0.319480785950E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4474 2 -54.3385 3 -54.5422 4 -53.8904 5 -53.8905 6 -54.1975 7 -56.8942 8 -56.6590 9 -56.0010 10 -53.7553 11 -55.2564 12 -53.9272 13 -53.6567 14 -53.6295 15 -54.0533 16 -54.9630 17 -54.8087 18 -55.4759 19 -54.5831 20 -54.3954 21 -54.4067 22 -54.1757 23 -55.7442 24 -55.4957 25 -53.8669 26 -53.8398 27 -53.9051 28 -53.9796 29 -54.2732 30 -54.5283 31 -54.3773 32 -54.0002 33 -54.6633 34 -54.3377 35 -55.6599 36 -55.1452 37 -53.9543 38 -53.7371 39 -53.7388 40 -53.4812 41 -53.7929 42 -53.2965 43 -53.6112 44 -54.7261 45 -54.8060 46 -54.7235 47 -54.5484 48 -54.4925 49 -54.8866 50 -56.9988 51 -56.9185 52 -57.8101 53 -54.2612 54 -53.9318 55 -54.1843 56 -53.7758 57 -53.5082 58 -53.9849 59 -54.8046 60 -54.6465 61 -55.4820 62 -54.4088 63 -54.2691 64 -54.4865 65 -54.3528 66 -55.7268 67 -55.3364 68 -53.8988 69 -53.9543 70 -53.9173 71 -53.9274 72 -54.0901 73 -54.1850 74 -53.5490 75 -52.9688 76 -53.0309 77 -52.9046 78 -54.9474 79 -55.1140 80 -53.6976 81 -53.6027 82 -53.7948 83 -53.5687 84 -53.4341 85 -53.4940 86 -54.8629 87 -54.3909 88 -54.2039 89 -53.4284 90 -54.8174 91 -54.2659 92 -54.2385 93 -56.8720 94 -57.1175 95 -56.3474 96 -54.5914 97 -53.9794 98 -53.9311 99 -54.1335 100 -54.4807 101 -54.2908 102 -54.5248 103 -55.0386 104 -55.4464 105 -54.3982 106 -54.2152 107 -54.5215 108 -54.4825 109 -55.9013 110 -56.5029 111 -55.6085 112 -55.7348 113 -54.9337 114 -54.6832 115 -55.6268 116 -54.9114 117 -54.1422 118 -54.2564 119 -53.7767 120 -54.2348 121 -54.5971 122 -54.6108 123 -53.2853 124 -53.4260 125 -53.3740 126 -53.6374 127 -53.4389 128 -53.4731 129 -54.9364 130 -54.7799 131 -54.5938 132 -54.4991 133 -54.6153 134 -54.4800 135 -54.6204 136 -56.7754 137 -57.0304 138 -55.7956 139 -54.5566 140 -53.9614 141 -54.2361 142 -54.8865 143 -54.0281 144 -54.2177 145 -54.7824 146 -54.6285 147 -55.4383 148 -54.1752 149 -54.3062 150 -53.9351 151 -53.8261 152 -54.6496 153 -55.0923 154 -53.8214 155 -53.7086 156 -53.7094 157 -53.4882 158 -53.9057 159 -53.9723 160 -53.8724 161 -53.3097 162 -53.2745 163 -53.0109 164 -55.2696 165 -55.5819 166 -54.2484 167 -54.1038 168 -54.3245 169 -54.3476 170 -52.9143 171 -53.2532 172 -55.3854 173 -54.4049 174 -54.5473 175 -54.3030 176 -54.1784 177 -54.1954 178 -54.4029 179 -56.7311 180 -56.6519 181 -57.2508 182 -53.6271 183 -53.4749 184 -53.4355 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0.191629 6.50459 10.68317 15.11752 0.062427 0.009278 -0.126490 5.77470 14.20776 14.23220 0.396534 0.211418 0.121056 7.11594 15.25331 16.26118 -0.121196 -0.049218 0.208404 7.20192 10.86878 1.11183 0.118928 -0.096187 -0.034864 9.07707 14.65204 0.70564 0.190516 -0.001192 0.077906 8.25114 11.39646 5.55356 0.067451 0.198220 -0.108431 7.67336 11.08019 3.20960 0.048991 -0.197421 -0.077337 9.27029 15.00027 2.38307 0.164996 0.054694 -0.211474 9.88794 15.27155 4.73138 0.016691 0.066921 -0.054662 5.71540 11.22535 7.81067 0.105844 0.086465 0.137795 8.11050 11.29499 7.32582 0.123233 0.047764 0.106072 7.67300 15.41173 6.54555 -0.103588 0.061642 -0.038259 5.15677 15.33814 7.00518 -0.113630 -0.092220 -0.017688 0.77543 14.47500 5.62477 0.269207 0.261397 0.635364 2.58646 11.49228 6.52958 -0.170625 -0.133959 0.297472 0.91529 10.43746 5.27894 -0.101374 0.194105 -0.158126 0.86803 9.27359 1.58592 0.026088 -0.025742 0.182198 16.70891 10.24654 3.41121 0.023968 -0.159385 0.219420 0.23880 14.16522 1.81402 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0.183193 8.32787 12.70918 1.25149 0.290222 0.132724 -0.056303 5.78100 1.23247 10.68008 0.432306 -0.301079 0.275508 ----------------------------------------------------------------------------------- total drift: -0.066478 0.027135 -0.083211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3194.9545459998 eV energy without entropy= -3194.8078595047 energy(sigma->0) = -3194.90565050 d Force = 0.2939350E+00[-0.137E-01, 0.602E+00] d Energy = 0.2961341E+00-0.220E-02 d Force = 0.2009776E+03[ 0.200E+03, 0.202E+03] d Ewald = 0.2009825E+03-0.490E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7150601E+00 (-0.2103581E+02) number of electron 1496.0000144 magnetization augmentation part 61.3118331 magnetization free energy = -0.319566960077E+04 energy without entropy= -0.319550999699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5109999E+00 (-0.5628104E+00) number of electron 1496.0000146 magnetization augmentation part 61.3333374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4327 0.4327 free energy = -0.319618060068E+04 energy without entropy= -0.319609117620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.2056178E-01 (-0.1117673E+00) number of electron 1496.0000145 magnetization augmentation part 61.3314696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5183 0.8695 0.1671 free energy = -0.319616003890E+04 energy without entropy= -0.319609026739E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.9250855E-01 (-0.4848034E-01) number of electron 1496.0000146 magnetization augmentation part 61.3000666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5116 0.9919 0.3825 0.1605 free energy = -0.319606753035E+04 energy without entropy= -0.319589831720E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 5) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) : 0.2782948E-02 (-0.4047060E-01) number of electron 1496.0000144 magnetization augmentation part 61.3225591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 1.6166 0.9240 0.1758 0.1544 free energy = -0.319606474740E+04 energy without entropy= -0.319596715211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.4294601E-02 (-0.4174767E-01) number of electron 1496.0000145 magnetization augmentation part 61.3110500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.0560 0.9794 0.2557 0.1743 0.1481 free energy = -0.319606904200E+04 energy without entropy= -0.319597605317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.2684222E-01 (-0.1420684E-01) number of electron 1496.0000145 magnetization augmentation part 61.3078673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 2.1656 0.9662 0.4470 0.1973 0.1459 0.1633 free energy = -0.319604219978E+04 energy without entropy= -0.319589045402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 8) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.4656745E-02 (-0.4409883E-02) number of electron 1496.0000145 magnetization augmentation part 61.3115345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 2.2293 0.8625 0.8625 0.2715 0.1779 0.1666 0.1443 free energy = -0.319603754304E+04 energy without entropy= -0.319588989658E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 9) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.9648117E-03 (-0.1396193E-02) number of electron 1496.0000145 magnetization augmentation part 61.3103262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 2.2502 0.9829 0.9829 0.3882 0.2353 0.1434 0.1693 0.1693 free energy = -0.319603657823E+04 energy without entropy= -0.319589488009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 10) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1111231E-04 (-0.5896045E-03) number of electron 1496.0000145 magnetization augmentation part 61.3112421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 2.2704 1.1257 1.1257 0.4826 0.2705 0.1936 0.1431 0.1705 0.1609 free energy = -0.319603656711E+04 energy without entropy= -0.319589330995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 11) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.5951609E-03 (-0.3692983E-03) number of electron 1496.0000145 magnetization augmentation part 61.3104052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 2.3051 1.3818 1.1693 0.7450 0.4260 0.2564 0.1810 0.1428 0.1594 0.1594 free energy = -0.319603597195E+04 energy without entropy= -0.319589275811E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 12) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) : 0.8910161E-04 (-0.4897012E-04) number of electron 1496.0000145 magnetization augmentation part 61.3111059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 2.3836 1.5233 1.0561 0.8612 0.8612 0.4154 0.2566 0.1809 0.1428 0.1598 0.1598 free energy = -0.319603588285E+04 energy without entropy= -0.319589162652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 13) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.4790214E-05 (-0.1233428E-04) number of electron 1496.0000145 magnetization augmentation part 61.3111732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.4892 1.6240 1.1219 1.1219 0.8390 0.5013 0.4077 0.2563 0.1809 0.1428 0.1598 0.1598 free energy = -0.319603588764E+04 energy without entropy= -0.319589153340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 14) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.1601002E-05 (-0.3844452E-05) number of electron 1496.0000145 magnetization augmentation part 61.3111732 magnetization free energy = -0.319603588924E+04 energy without entropy= -0.319589125556E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4233 2 -54.3161 3 -54.5389 4 -53.8705 5 -53.8989 6 -54.2192 7 -56.8918 8 -56.6280 9 -56.0054 10 -53.7432 11 -55.2474 12 -53.9431 13 -53.6509 14 -53.6298 15 -54.0521 16 -54.9614 17 -54.7977 18 -55.4819 19 -54.5914 20 -54.4135 21 -54.4140 22 -54.1848 23 -55.7624 24 -55.5186 25 -53.8985 26 -53.8571 27 -53.9156 28 -53.9882 29 -54.2754 30 -54.5388 31 -54.3802 32 -53.9985 33 -54.6672 34 -54.3434 35 -55.6535 36 -55.1479 37 -53.9679 38 -53.7483 39 -53.7411 40 -53.4870 41 -53.7966 42 -53.3113 43 -53.6156 44 -54.7650 45 -54.8254 46 -54.7341 47 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0.145888 -0.057355 7.68201 11.07651 3.21022 0.090908 -0.122998 -0.039839 9.28248 14.99643 2.37362 0.161070 0.041832 -0.177737 9.89514 15.27481 4.72291 -0.006441 0.033675 -0.055501 5.72579 11.22295 7.81741 0.137727 0.093831 0.156153 8.11794 11.30055 7.33826 0.183678 -0.006080 0.082980 7.67046 15.41779 6.54525 -0.157850 -0.033644 0.018399 5.15498 15.33223 6.99642 -0.210858 0.020137 -0.041466 0.79092 14.46902 5.61791 0.199200 0.286387 0.487705 2.58511 11.49849 6.55958 -0.001296 -0.257700 0.264907 0.92530 10.44281 5.28817 -0.104209 0.163248 -0.192604 0.86685 9.26471 1.59380 0.051812 -0.046313 0.168298 16.71466 10.23789 3.42352 0.032269 -0.122139 0.192522 0.22386 14.15596 1.80964 -0.123723 -0.061314 -0.016383 1.40221 13.16241 -0.14887 -0.022357 -0.173699 0.097414 3.07953 0.46893 6.68071 -0.320021 -0.886285 0.295903 3.30485 16.21298 5.69615 -0.060184 -0.142953 0.461405 3.86158 16.25111 7.41592 0.140784 0.466156 -0.433944 2.53551 11.86163 9.55489 0.058504 0.575826 0.024579 1.23625 12.93896 10.06539 0.786439 -0.095844 -0.553634 2.95142 13.31564 10.46002 -0.186453 -0.392349 0.075287 6.18095 3.92510 8.76134 0.027486 0.091119 -0.313754 5.54315 2.21025 10.76240 0.035746 0.135631 -0.001090 0.16890 4.27900 16.80921 -0.103516 0.264409 0.085451 16.03831 7.37847 3.01552 -0.678674 -0.721089 -0.577047 0.14737 12.13041 13.93256 0.172403 -0.038403 -0.086532 8.95162 16.67605 9.38450 -0.319414 -0.053361 -0.184873 14.39150 11.44369 12.13945 0.037823 -0.231340 -0.123585 16.30526 7.35532 10.96226 0.538655 -0.336735 -0.057488 13.50822 5.48600 5.97337 0.025112 -0.035578 0.073790 4.55083 4.99864 4.25131 0.224423 -0.052575 -0.036348 8.30600 2.85520 15.49530 -0.231657 -0.111814 0.182928 10.85575 0.14863 1.19259 0.956557 0.565632 -0.281232 14.76718 15.44893 2.33245 -0.076757 0.132451 -0.410774 16.28463 8.62030 0.28159 -0.109029 -0.012980 -0.031220 6.55566 15.06002 1.16345 -1.977516 0.344423 -0.840847 1.94281 15.22512 1.09778 1.062362 -0.009840 -0.714517 1.46199 16.56048 10.08026 -0.223357 -0.287894 -0.384311 4.82487 -0.00257 2.71993 -0.351768 -0.249321 0.144987 3.53657 12.24328 16.07380 -0.210795 -0.379138 -0.003767 1.78942 8.22462 0.35071 -0.218108 -0.634959 0.631839 14.41994 2.98230 8.50908 -0.052410 0.075247 -0.024425 4.42425 12.67287 6.22017 0.235966 0.426298 0.021962 7.75731 1.44500 11.76472 0.558544 0.422160 0.203245 3.85283 0.57235 9.57833 -0.226209 0.049552 -0.237541 9.31300 13.60364 6.62013 0.201786 0.090758 -0.095608 16.70538 12.86879 3.96812 0.139639 -0.242699 0.202341 10.27699 6.28434 14.66883 -0.382391 0.242748 0.249077 12.04353 5.65268 12.85304 0.151704 -0.119556 0.034369 12.61421 10.33703 5.74212 -0.194638 0.011026 0.021087 11.15405 11.07777 7.26160 -0.013681 0.026039 -0.028301 15.28134 5.86812 12.68028 -0.116858 -0.088214 -0.005412 14.60752 2.56477 11.80556 0.261482 0.022005 0.211269 4.81212 14.46603 12.50233 -0.109867 -0.036113 0.032092 6.08098 1.11600 13.40810 0.508140 0.194754 0.123498 4.46485 8.15962 11.26940 -0.084421 -0.195346 0.034284 6.06686 9.59187 12.16816 -0.138632 -0.127148 -0.030722 5.98019 11.75683 12.37548 0.286633 -0.060055 0.283570 8.18929 11.64300 12.22689 0.053334 -0.002259 -0.254613 14.62964 16.82600 14.97798 0.087385 0.015112 0.058609 16.85756 5.71219 1.51502 0.107869 0.026742 -0.434685 13.42737 17.04400 6.27014 0.037468 -0.046565 0.108233 15.39436 9.25143 12.04704 -0.051315 -0.018938 0.176731 12.95701 11.24398 16.24925 -0.008498 0.123899 -0.142977 9.22435 1.44695 0.08955 -0.307296 0.075835 -0.348636 11.78884 15.60661 11.92093 0.060165 0.014305 0.235098 4.22617 14.59691 1.24394 0.268481 0.195852 0.200641 10.05131 5.35911 10.73102 0.152828 0.008468 0.074164 2.17936 10.51672 16.93536 -0.205978 -0.079263 0.293716 8.34357 12.70504 1.24611 0.213451 0.020033 0.090149 5.78103 1.22902 10.68702 0.278005 0.018766 0.255214 ----------------------------------------------------------------------------------- total drift: -0.073113 0.072332 -0.094194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3196.0358892417 eV energy without entropy= -3195.8912555573 energy(sigma->0) = -3195.98767801 d Force = 0.1077966E+01[ 0.743E+00, 0.141E+01] d Energy = 0.1081343E+01-0.338E-02 d Force = 0.2209735E+03[ 0.220E+03, 0.222E+03] d Ewald = 0.2209777E+03-0.422E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.081343 1 .order -1.077966 -1.413359 -0.742573 (g-gl).g = 0.696E+01 g.g = 0.699E+01 gl.gl = 0.682E+01 g(Force) = 0.699E+01 g(Stress)= 0.000E+00 ortho =-0.734E-01 gamma = 1.01994 trial = 0.20452 opt step = 0.41777 (harmonic = 0.43093) maximal distance =0.06454038 next E = -3196.426848 (d E = -1.47230) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.1380824E-01 (-0.2284610E+02) number of electron 1496.0000138 magnetization augmentation part 61.3044695 magnetization free energy = -0.319602207940E+04 energy without entropy= -0.319586140826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.5748101E+00 (-0.6315673E+00) number of electron 1496.0000138 magnetization augmentation part 61.3254649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4390 0.4390 free energy = -0.319659688950E+04 energy without entropy= -0.319651353948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.2419111E-01 (-0.1223225E+00) number of electron 1496.0000137 magnetization augmentation part 61.3245651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5170 0.8636 0.1703 free energy = -0.319657269839E+04 energy without entropy= -0.319650830436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1024705E+00 (-0.5173928E-01) number of electron 1496.0000139 magnetization augmentation part 61.2945031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5110 0.9847 0.3855 0.1630 free energy = -0.319647022794E+04 energy without entropy= -0.319630242948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 5) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) : 0.2777778E-02 (-0.5149765E-01) number of electron 1496.0000135 magnetization augmentation part 61.3146048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 1.5862 0.9195 0.1760 0.1562 free energy = -0.319646745016E+04 energy without entropy= -0.319637527728E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.2412732E-02 (-0.4611982E-01) number of electron 1496.0000140 magnetization augmentation part 61.3013700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.0483 0.9805 0.2603 0.1750 0.1495 free energy = -0.319646986290E+04 energy without entropy= -0.319638449480E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.2603956E-01 (-0.1626827E-01) number of electron 1496.0000137 magnetization augmentation part 61.2981066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.1616 0.9680 0.4312 0.1921 0.1462 0.1647 free energy = -0.319644382334E+04 energy without entropy= -0.319629707178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 8) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7225788E-02 (-0.5655451E-02) number of electron 1496.0000137 magnetization augmentation part 61.3028647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 2.2261 0.8460 0.8460 0.2738 0.1718 0.1718 0.1444 free energy = -0.319643659755E+04 energy without entropy= -0.319629279305E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.9819709E-03 (-0.1682450E-02) number of electron 1496.0000138 magnetization augmentation part 61.3017581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6655 2.2473 0.9772 0.9772 0.4008 0.2391 0.1693 0.1693 0.1434 free energy = -0.319643561558E+04 energy without entropy= -0.319629850216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 10) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1365232E-03 (-0.6451471E-03) number of electron 1496.0000137 magnetization augmentation part 61.3026623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 2.2678 1.1295 1.1295 0.4777 0.2701 0.1953 0.1430 0.1700 0.1639 free energy = -0.319643575210E+04 energy without entropy= -0.319629747203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 11) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.6840036E-03 (-0.4408128E-03) number of electron 1496.0000138 magnetization augmentation part 61.3019749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 2.3042 1.4021 1.1533 0.7255 0.4296 0.2583 0.1777 0.1428 0.1605 0.1605 free energy = -0.319643506810E+04 energy without entropy= -0.319629815435E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 12) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.1145365E-03 (-0.5444375E-04) number of electron 1496.0000138 magnetization augmentation part 61.3027254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.3917 1.5512 0.9520 0.9520 0.8900 0.4217 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643495356E+04 energy without entropy= -0.319629787247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 13) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.1254566E-04 (-0.1262334E-04) number of electron 1496.0000138 magnetization augmentation part 61.3027233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7523 2.4742 1.6566 1.0591 1.0591 0.8673 0.5928 0.4180 0.2579 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643494102E+04 energy without entropy= -0.319629846315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 14) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) : 0.1429455E-04 (-0.2660042E-05) number of electron 1496.0000138 magnetization augmentation part 61.3026321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 2.4997 1.7286 1.0194 1.0194 0.9098 0.6630 0.4159 0.4159 0.2577 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643492672E+04 energy without entropy= -0.319629953458E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 15) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.1836575E-04 (-0.4807159E-08) number of electron 1496.0000138 magnetization augmentation part 61.3026912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 2.5092 1.7043 1.0189 1.0705 1.0705 0.9287 0.7366 0.4503 0.4173 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643490836E+04 energy without entropy= -0.319630053036E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 16) --------------------------------------- eigenvalue-minimisations : 1548 total energy-change (2. order) :-0.3064440E-04 ( 0.6477653E-05) number of electron 1496.0000138 magnetization augmentation part 61.3025937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 2.5838 2.5494 1.8021 0.9960 0.9960 0.9399 0.9399 0.7141 0.4460 0.4132 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643493900E+04 energy without entropy= -0.319629812110E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 17) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3820840E-04 ( 0.1246085E-04) number of electron 1496.0000138 magnetization augmentation part 61.3026456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 3.3849 2.5681 1.8368 1.0215 1.0215 1.0214 1.0214 0.7450 0.5552 0.4447 0.4150 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643497721E+04 energy without entropy= -0.319629570611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 18) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) :-0.3145407E-04 (-0.3603217E-05) number of electron 1496.0000138 magnetization augmentation part 61.3027668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 3.9435 2.5679 1.8169 1.0787 1.0787 0.9972 0.9972 0.7056 0.5601 0.5601 0.4437 0.4130 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643500866E+04 energy without entropy= -0.319629410037E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 19) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.2183947E-04 (-0.1035513E-05) number of electron 1496.0000138 magnetization augmentation part 61.3028124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 5.7815 2.5645 1.8180 1.1484 1.1484 1.1685 1.1685 0.9176 0.9176 0.7273 0.4645 0.4146 0.4347 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643503050E+04 energy without entropy= -0.319629310562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 20) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8403060E-04 (-0.1839937E-04) number of electron 1496.0000138 magnetization augmentation part 61.3031776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 2.3771 2.3771 2.5877 1.8908 1.2154 1.2154 1.0176 1.0176 0.8692 0.8692 0.7160 0.4724 0.4146 0.4371 0.2578 0.1775 0.1428 0.1611 0.1611 free energy = -0.319643511453E+04 energy without entropy= -0.319628968068E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 21) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.8625349E-04 (-0.2254557E-04) number of electron 1496.0000138 magnetization augmentation part 61.3028798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 3.0123 3.0123 2.5809 1.9171 1.2116 1.2116 1.0551 1.0551 0.9510 0.9510 0.7403 0.1428 0.1775 0.1611 0.1611 0.2578 0.4808 0.4808 0.4142 0.4376 free energy = -0.319643502828E+04 energy without entropy= -0.319629351202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 22) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5811067E-04 (-0.2081201E-05) number of electron 1496.0000138 magnetization augmentation part 61.3028500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 3.7401 3.7401 2.5914 1.9615 1.2399 1.2399 1.0769 1.0769 0.9699 0.9699 0.6931 0.6931 0.6919 0.2578 0.1428 0.1775 0.1611 0.1611 0.4144 0.4727 0.4374 free energy = -0.319643497017E+04 energy without entropy= -0.319629712215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 23) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1375102E-03 ( 0.3757706E-04) number of electron 1496.0000138 magnetization augmentation part 61.3033353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 4.9376 2.6002 2.0770 1.2688 1.2688 1.3532 1.3532 1.1759 1.1759 0.9919 0.9919 0.7754 0.7754 0.1428 0.1775 0.1611 0.1611 0.2578 0.5579 0.4143 0.4747 0.4378 free energy = -0.319643483266E+04 energy without entropy= -0.319630270706E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 24) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.1397523E-03 ( 0.4174087E-03) number of electron 1496.0000138 magnetization augmentation part 61.3027965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 4.9310 2.6629 2.2923 1.3832 1.3832 1.5667 1.2169 1.0062 1.0062 0.9425 0.9425 0.7738 0.7738 0.6409 0.6409 0.1428 0.1775 0.1611 0.1611 0.2578 0.4750 0.4143 0.4375 free energy = -0.319643497241E+04 energy without entropy= -0.319629181116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 25) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) :-0.1056540E-03 (-0.2273553E-04) number of electron 1496.0000138 magnetization augmentation part 61.3030085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 6.5827 2.7322 2.3893 1.2862 1.2862 1.4338 1.4338 1.0454 1.0454 0.9929 0.9929 0.8496 0.8496 0.6962 0.1428 0.1611 0.1611 0.1775 0.2578 0.5453 0.5453 0.4144 0.4375 0.4744 free energy = -0.319643507806E+04 energy without entropy= -0.319629148173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 26) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.9451128E-04 (-0.1487334E-04) number of electron 1496.0000138 magnetization augmentation part 61.3034471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 8.8215 2.8084 2.4123 1.1192 1.1192 1.3871 1.3871 1.2967 1.2967 1.0868 1.0868 0.8672 0.8672 0.6995 0.5953 0.5953 0.1428 0.1775 0.1611 0.1611 0.2578 0.5388 0.4753 0.4144 0.4376 free energy = -0.319643517258E+04 energy without entropy= -0.319628906582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 27) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.3837086E-03 (-0.6849664E-04) number of electron 1496.0000138 magnetization augmentation part 61.3048632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 8.4178 2.8230 2.4234 1.1379 1.1379 1.4333 1.4333 1.2602 1.2602 1.0756 1.0756 0.8707 0.8707 0.7048 0.6068 0.6068 0.2578 0.1428 0.1775 0.1611 0.1611 0.5653 0.4750 0.4144 0.4375 0.1446 free energy = -0.319643555628E+04 energy without entropy= -0.319628644221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 28) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.5468223E-04 (-0.1649350E-04) number of electron 1496.0000138 magnetization augmentation part 61.3046606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 8.3604 2.8195 2.4255 1.1421 1.1421 1.4244 1.4244 1.2590 1.2590 1.0768 1.0768 0.8668 0.8668 0.7042 0.6121 0.6121 0.2578 0.1428 0.1775 0.1611 0.1611 0.5742 0.4144 0.4750 0.4375 0.1007 0.1007 free energy = -0.319643550160E+04 energy without entropy= -0.319628681976E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 29) --------------------------------------- eigenvalue-minimisations : 1323 total energy-change (2. order) :-0.5655515E-05 (-0.6357167E-06) number of electron 1496.0000138 magnetization augmentation part 61.3046606 magnetization free energy = -0.319643550726E+04 energy without entropy= -0.319628680770E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4011 2 -54.2943 3 -54.5359 4 -53.8560 5 -53.9165 6 -54.2450 7 -56.8902 8 -56.5983 9 -56.0061 10 -53.7326 11 -55.2388 12 -53.9598 13 -53.6481 14 -53.6327 15 -54.0527 16 -54.9615 17 -54.7894 18 -55.4889 19 -54.6008 20 -54.4329 21 -54.4222 22 -54.1942 23 -55.7819 24 -55.5427 25 -53.9323 26 -53.8757 27 -53.9255 28 -53.9965 29 -54.2779 30 -54.5514 31 -54.3840 32 -53.9974 33 -54.6730 34 -54.3511 35 -55.6488 36 -55.1532 37 -53.9840 38 -53.7623 39 -53.7460 40 -53.4965 41 -53.8004 42 -53.3289 43 -53.6227 44 -54.7889 45 -54.8327 46 -54.7356 47 -54.5696 48 -54.4994 49 -54.8921 50 -56.9971 51 -56.7852 52 -57.8118 53 -54.2523 54 -53.9182 55 -54.1736 56 -53.7746 57 -53.4971 58 -53.9778 59 -54.7950 60 -54.6334 61 -55.4601 62 -54.3898 63 -54.2423 64 -54.4664 65 -54.3199 66 -55.7042 67 -55.3228 68 -53.8830 69 -53.9453 70 -53.9101 71 -53.9167 72 -54.0777 73 -54.1868 74 -53.5602 75 -52.9737 76 -53.0417 77 -52.9139 78 -54.9466 79 -55.1138 80 -53.6984 81 -53.6034 82 -53.7751 83 -53.5529 84 -53.4256 85 -53.4939 86 -54.8619 87 -54.4375 88 -54.2382 89 -53.4568 90 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168 -54.3701 169 -54.4189 170 -52.9257 171 -53.2301 172 -55.4477 173 -54.3397 174 -54.4446 175 -54.2315 176 -54.1269 177 -54.1315 178 -54.3426 179 -56.8632 180 -56.5301 181 -57.2156 182 -53.6156 183 -53.4741 184 -53.4293 185 -53.2907 186 -53.2606 187 -53.2684 188 -54.0219 189 -53.8497 190 -54.7230 191 -53.9879 192 -53.7818 193 -53.7843 194 -53.6803 195 -55.1684 196 -55.1057 197 -54.2444 198 -54.0531 199 -53.7203 200 -54.1654 201 -55.0330 202 -54.3049 203 -54.1174 204 -54.1580 205 -54.7431 206 -53.3964 207 -54.1367 208 -55.7566 209 -54.1527 210 -53.9971 211 -53.9850 212 -53.9349 213 -53.4093 214 -53.3903 215 -55.0254 216 -53.3222 217 -54.4801 218 -54.7318 219 -54.0779 220 -55.7659 221 -55.3079 222 -56.2479 223 -55.4324 224 -58.0435 225 -54.4359 226 -54.2270 227 -54.1467 228 -54.3205 229 -54.1940 230 -53.7643 231 -54.8164 232 -54.4511 233 -55.2788 234 -54.2345 235 -54.1029 236 -54.2610 237 -54.2594 238 -55.4990 239 -55.5480 240 -54.4148 241 -54.8162 242 -54.8723 243 -54.9563 244 -56.2712 245 -53.8074 246 -54.4240 247 -54.2533 248 -54.5536 249 -54.1587 250 -54.7745 251 -55.1687 252 -53.8255 253 -53.5314 254 -53.8615 255 -53.9231 256 -52.7908 257 -53.0569 258 -54.9310 259 -37.5197 260 -37.4765 261 -35.9435 262 -37.4202 263 -36.8955 264 -37.0909 265 -38.1820 266 -38.0988 267 -37.8549 268 -37.9570 269 -37.8804 270 -37.5886 271 -37.3649 272 -37.2651 273 -37.4650 274 -37.2135 275 -37.4977 276 -37.2088 277 -37.2603 278 -37.0437 279 -37.5257 280 -37.1376 281 -36.6789 282 -37.3228 283 -37.3731 284 -37.2838 285 -36.9112 286 -37.4499 287 -36.9024 288 -37.7717 289 -37.6855 290 -37.4306 291 -36.9691 292 -37.1217 293 -36.6900 294 -38.0378 295 -38.1594 296 -37.6576 297 -37.7891 298 -37.8600 299 -37.5834 300 -37.3112 301 -37.3142 302 -37.4371 303 -37.2745 304 -36.8205 305 -36.6344 306 -36.7494 307 -36.7671 308 -37.0579 309 -37.1737 310 -36.6749 311 -36.8385 312 -36.6798 313 -36.8151 314 -36.9415 315 -36.9356 316 -36.8798 317 -34.8344 318 -37.4996 319 -37.6483 320 -37.1240 321 -37.2410 322 -37.4753 323 -37.9458 324 -38.2857 325 -37.4083 326 -37.6360 327 -37.9306 328 -37.8946 329 -38.6953 330 -38.3374 331 -37.8311 332 -37.7851 333 -37.0472 334 -37.2374 335 -37.1168 336 -37.0252 337 -36.7492 338 -36.8559 339 -36.7103 340 -36.8752 341 -37.1695 342 -36.9931 343 -36.9397 344 -36.9425 345 -37.0133 346 -37.9659 347 -38.0917 348 -37.5260 349 -37.1230 350 -37.5476 351 -37.5674 352 -38.0282 353 -38.1681 354 -37.5829 355 -37.7238 356 -37.4147 357 -37.1734 358 -37.5524 359 -37.0947 360 -36.8736 361 -36.9678 362 -37.0112 363 -37.2572 364 -36.8816 365 -37.3546 366 -37.6841 367 -37.8304 368 -37.7321 369 -36.4980 370 -36.4769 371 -36.4820 372 -36.7680 373 -36.5540 374 -36.9126 375 -37.5519 376 -37.3472 377 -37.3949 378 -36.9896 379 -36.7937 380 -36.4898 381 -37.5339 382 -37.4620 383 -37.3685 384 -37.5593 385 -37.5158 386 -37.4371 387 -37.4668 388 -37.5818 389 -37.1018 390 -37.4503 391 -37.0968 392 -37.3729 393 -37.1189 394 -37.3521 395 -38.0556 396 -37.6250 397 -37.3021 398 -36.8365 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476 -70.6196 477 -70.9061 478 -70.4356 479 -70.2011 480 -70.0860 481 -70.7107 482 -69.1102 E-fermi : 1.1525 XC(G=0): -7.6002 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.9074 2.00000 2 -26.1882 2.00000 3 -26.1066 2.00000 4 -25.5402 2.00000 5 -25.2987 2.00000 6 -25.2068 2.00000 7 -25.1924 2.00000 8 -24.7577 2.00000 9 -24.6855 2.00000 10 -24.6181 2.00000 11 -23.8928 2.00000 12 -23.2081 2.00000 13 -23.0581 2.00000 14 -22.7521 2.00000 15 -22.6246 2.00000 16 -22.6129 2.00000 17 -22.5164 2.00000 18 -22.3569 2.00000 19 -22.3176 2.00000 20 -22.2810 2.00000 21 -22.2013 2.00000 22 -22.1740 2.00000 23 -22.1560 2.00000 24 -21.8502 2.00000 25 -21.8289 2.00000 26 -21.7273 2.00000 27 -21.6527 2.00000 28 -21.6082 2.00000 29 -21.5422 2.00000 30 -21.4228 2.00000 31 -21.1919 2.00000 32 -21.1648 2.00000 33 -21.1112 2.00000 34 -20.8703 2.00000 35 -20.5842 2.00000 36 -20.5816 2.00000 37 -20.5720 2.00000 38 -20.5600 2.00000 39 -20.5535 2.00000 40 -20.1572 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-0.006281 6.76553 16.90449 16.17100 0.034890 0.066012 -0.064319 1.98521 16.10997 15.13794 -0.082433 0.011928 -0.085916 3.62158 16.51865 13.27685 -0.012872 0.108625 -0.022556 8.83901 1.04510 13.31704 -0.002219 0.144977 0.074078 8.40765 12.70692 14.11325 -0.298738 0.130382 -0.128418 9.65920 13.60370 14.61197 -0.339065 0.541199 0.163359 11.24666 0.43807 11.42667 -0.106870 0.205642 -0.032646 11.74026 13.58782 12.69011 -0.322818 0.245221 -0.083605 15.83097 13.66074 11.64980 0.042304 -0.178306 0.134118 13.39413 13.47271 11.86467 0.020147 0.018027 -0.133294 13.10571 0.62137 11.94535 0.185255 0.057931 0.039039 15.56335 0.79842 12.03504 0.032655 -0.087565 0.063308 -0.00085 0.50134 5.83881 -0.066580 0.080232 0.106067 16.91355 16.26595 7.68431 0.063194 -0.172765 0.056561 1.86930 1.83051 10.22737 0.045024 -0.024963 -0.482267 2.46360 3.13263 8.18540 0.009545 0.175097 0.028535 4.50015 2.36570 4.45737 -0.063821 0.123857 -0.090141 0.86156 17.04572 4.57360 -0.326695 0.167651 -0.129292 2.65306 15.77101 3.19358 -0.293731 0.277423 -0.013407 6.86719 2.00082 16.53117 -0.241021 0.186354 0.095549 4.74883 1.53232 0.65303 -0.088388 0.060019 0.135572 7.12183 17.15771 3.89140 -0.046102 0.031135 0.054461 9.21129 0.46075 2.65957 -0.023019 0.139303 -0.212378 2.46404 4.41027 4.97379 0.131954 0.402475 -0.081189 3.28306 3.71905 6.39078 -0.045297 0.031021 -0.124407 1.67120 4.46835 6.56250 0.059580 -0.017542 -0.143596 0.05529 1.80954 4.24187 -0.149387 0.317907 0.067824 0.88707 3.24765 3.66850 -0.191324 0.192315 -0.183484 16.86310 3.40038 5.00015 -0.012948 0.213066 -0.079105 5.13862 10.60684 13.89328 0.026488 -0.024841 0.063705 1.91407 6.91778 14.88033 0.194461 0.005583 0.270549 3.48203 6.79270 12.92876 -0.046273 -0.114333 0.097067 7.45546 8.58830 10.85164 -0.003847 0.016176 0.039620 5.30671 5.96459 13.54548 0.051848 0.002888 0.075522 7.03390 4.16833 13.27081 0.074088 0.048692 0.092669 9.92446 7.23927 9.69104 -0.029641 -0.059667 0.095694 9.57003 3.70309 12.03942 0.052541 0.090871 0.091953 13.95512 5.45907 8.32343 0.072134 0.013726 0.139384 12.01516 6.65944 9.39925 0.039914 0.109103 0.077401 10.68855 2.88775 10.96670 0.117714 0.055104 0.001415 12.70400 1.81331 10.19081 0.002192 0.091721 0.002402 13.61714 15.72210 9.32691 -0.089417 -0.102494 -0.057032 12.82203 0.61057 8.58705 0.218255 0.046335 0.158183 16.62238 2.48157 9.17349 0.103470 -0.041970 0.060608 -0.24861 0.63695 10.75499 -0.207079 0.099363 0.176860 -0.57362 13.29854 7.35768 0.044551 0.282923 0.080641 1.70671 14.67411 10.51459 -0.102882 0.004759 0.069761 3.31150 15.60601 8.88763 0.332950 0.496153 -0.019306 6.06320 15.22176 3.02146 0.032183 0.046681 -0.016638 5.93608 14.80876 5.32686 0.445898 -0.288256 0.214924 2.21695 12.69355 4.77151 0.448634 -0.280792 -0.160612 2.34028 13.15689 2.35494 0.093400 0.075581 0.003663 15.36472 12.91857 9.41763 -0.211807 0.090212 -0.140543 14.69779 13.79749 8.01807 0.068233 0.024345 0.379325 14.02941 14.07633 9.63615 0.501995 -0.155053 -0.301736 0.68988 16.65039 12.08841 0.006187 0.006437 0.146294 0.63754 14.86783 11.81527 -0.192743 0.269992 0.032699 17.05724 15.50621 13.22169 0.290098 0.329263 0.292753 8.60688 15.15590 11.78116 -0.091258 -0.074016 -0.134716 3.98429 14.82234 9.96236 0.246787 -0.048197 0.482038 4.82988 12.97529 11.15022 0.131221 0.297489 0.145552 6.52127 10.69653 15.11247 0.056881 -0.094911 -0.165668 5.76707 14.22403 14.24832 -0.350489 0.357823 -0.031087 7.07958 15.23014 16.30665 0.079792 -0.281751 -0.102017 7.22081 10.85659 1.09393 0.166947 -0.034864 -0.009053 9.10988 14.63940 0.69690 0.245366 0.174015 0.134341 8.27297 11.40664 5.55693 0.006904 0.091509 -0.004255 7.69102 11.07267 3.21087 0.133032 -0.045978 -0.001011 9.29519 14.99243 2.36376 0.156591 0.027525 -0.141077 9.90265 15.27821 4.71408 -0.031247 -0.001354 -0.056405 5.73663 11.22045 7.82444 0.170933 0.100646 0.175761 8.12569 11.30635 7.35122 0.247016 -0.062320 0.059893 7.66781 15.42410 6.54492 -0.214006 -0.132302 0.074317 5.15312 15.32606 6.98728 -0.311373 0.137474 -0.068522 0.80708 14.46279 5.61076 0.131599 0.310268 0.333954 2.58370 11.50497 6.59085 0.168278 -0.383389 0.238374 0.93573 10.44840 5.29780 -0.107788 0.130479 -0.228361 0.86562 9.25544 1.60202 0.078951 -0.067949 0.153221 16.72066 10.22887 3.43636 0.041039 -0.082669 0.164006 0.20829 14.14631 1.80507 -0.101234 -0.120971 -0.031460 1.39371 13.15037 -0.14969 -0.059782 -0.217485 0.163902 3.09041 0.45904 6.66195 -0.354934 -0.600412 0.263468 3.29058 16.20322 5.68149 0.017661 -0.148874 0.510018 3.86797 16.25697 7.42217 -0.096002 0.513345 -0.771714 2.55000 11.85032 9.54251 0.049462 0.676308 0.067316 1.22596 12.92294 10.06351 1.129851 -0.130395 -0.631243 2.94834 13.31893 10.45291 -0.127403 -0.434465 0.183442 6.19000 3.92275 8.74064 0.046102 0.110180 -0.310668 5.53967 2.21055 10.77075 0.109058 -0.028523 -0.017171 0.17078 4.29307 16.79976 0.029695 0.121429 0.030170 16.03182 7.36712 3.02158 -0.684406 -1.060964 -0.831649 0.14951 12.12877 13.93103 0.176751 -0.017619 -0.062174 8.95826 16.67806 9.38202 -0.437916 -0.128270 -0.184857 14.38274 11.44686 12.13496 0.118596 -0.563269 -0.295653 16.33751 7.35376 10.94869 -1.148959 1.614475 -0.038416 13.50556 5.48688 5.97975 0.033357 -0.007400 0.076450 4.55362 4.99958 4.24163 0.243041 -0.030250 -0.033739 8.29620 2.85892 15.49239 -0.083445 -0.135194 0.275604 10.86879 0.10324 1.13844 0.984726 0.921304 -0.104135 14.77730 15.45805 2.31769 -0.128196 0.042416 -0.420157 16.29761 8.61812 0.28073 -0.138511 0.032928 -0.294883 6.55914 15.05476 1.15655 -2.324334 0.425229 -0.932288 1.93979 15.21450 1.08142 0.654651 0.025871 -0.529181 1.46581 16.56099 10.07683 -0.201117 -0.470548 -0.419053 4.82215 -0.00319 2.72768 -0.123751 -0.354299 -0.019281 3.52090 12.21449 16.06595 0.900154 3.082760 0.042203 1.78914 8.21254 0.36486 0.009094 -0.125249 0.107985 14.42618 2.98417 8.52158 -0.056668 0.071974 -0.129060 4.44304 12.65600 6.21215 0.246567 0.339859 0.137941 7.76371 1.43924 11.74601 1.395006 1.113541 0.774135 3.86327 0.57191 9.58363 -1.257104 0.312685 -0.836484 9.31210 13.61366 6.61579 0.230776 0.133754 -0.017225 16.70026 12.86651 3.96401 0.198932 -0.307485 0.412658 10.26464 6.29257 14.69024 -0.402382 0.255399 0.256409 12.03090 5.65263 12.87509 0.203265 -0.129271 0.038468 12.60362 10.34077 5.73949 -0.211679 -0.005752 0.036545 11.14654 11.08336 7.26367 -0.012026 0.005492 -0.029624 15.27191 5.88521 12.66881 -0.187276 -0.114168 0.095971 14.62189 2.57153 11.79885 0.243816 0.005409 0.327062 4.80893 14.46778 12.49847 -0.194955 0.028092 0.262930 6.11316 1.14336 13.43224 0.516819 0.164625 0.096770 4.45918 8.14406 11.27398 -0.061671 -0.182368 0.014503 6.05644 9.58478 12.17441 -0.166248 -0.150431 -0.060547 5.98973 11.74957 12.37573 0.290412 -0.021345 0.259346 8.19729 11.66054 12.22586 0.196725 -0.129481 -0.258062 14.63765 16.82931 14.98913 -0.120539 0.031962 0.039275 16.85362 5.71027 1.50775 0.231768 0.050142 -0.298733 13.41806 17.04501 6.27347 0.128159 -0.057237 0.114704 15.39639 9.25582 12.04678 -0.214862 -0.076406 -0.375010 12.94869 11.24749 16.24656 -0.065268 0.134095 -0.219013 9.21778 1.43852 0.08213 -0.278288 0.116551 -0.413909 11.78418 15.60860 11.91089 -0.015061 0.288722 0.301196 4.21837 14.60522 1.24008 0.583445 0.197893 0.308077 10.05214 5.36096 10.74194 0.239344 -0.001179 0.013780 2.17973 10.50619 16.94021 -0.337827 0.148768 0.435431 8.35994 12.70072 1.24050 0.132934 -0.098284 0.238362 5.78106 1.22543 10.69426 0.116102 0.350239 0.236198 ----------------------------------------------------------------------------------- total drift: -0.036713 0.102637 -0.094358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3196.4355072579 eV energy without entropy= -3196.2868077043 energy(sigma->0) = -3196.38594074 d Force = 0.3966407E+00[ 0.190E-01, 0.774E+00] d Energy = 0.3996180E+00-0.298E-02 d Force = 0.2292385E+03[ 0.229E+03, 0.230E+03] d Ewald = 0.2292454E+03-0.689E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7108160E+00 (-0.2884243E+02) number of electron 1495.9999958 magnetization augmentation part 61.3145947 magnetization free energy = -0.319714631762E+04 energy without entropy= -0.319699693087E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.6079790E+00 (-0.7246815E+00) number of electron 1495.9999961 magnetization augmentation part 61.3185615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 0.6646 free energy = -0.319775429660E+04 energy without entropy= -0.319756651087E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.1183886E+00 (-0.1561580E+00) number of electron 1495.9999959 magnetization augmentation part 61.3412066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5615 0.9088 0.2141 free energy = -0.319787268516E+04 energy without entropy= -0.319787126064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1969225E+00 (-0.4613505E-01) number of electron 1495.9999961 magnetization augmentation part 61.3108471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.0863 0.8572 0.1906 free energy = -0.319767576268E+04 energy without entropy= -0.319754403044E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 5) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.6298886E-01 (-0.3708169E-01) number of electron 1495.9999960 magnetization augmentation part 61.2960442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7780 1.7698 0.9655 0.2052 0.1713 free energy = -0.319773875153E+04 energy without entropy= -0.319756282084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 6) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.4622704E-01 (-0.5822504E-01) number of electron 1495.9999961 magnetization augmentation part 61.3137999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 2.0745 0.9827 0.3581 0.1975 0.1435 free energy = -0.319769252449E+04 energy without entropy= -0.319754187237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 7) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2045346E-01 (-0.2261154E-01) number of electron 1495.9999961 magnetization augmentation part 61.3066176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 2.1890 0.9631 0.5679 0.2375 0.1975 0.1437 free energy = -0.319767207103E+04 energy without entropy= -0.319753702348E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 8) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4187238E-02 (-0.3539806E-02) number of electron 1495.9999960 magnetization augmentation part 61.3052512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6875 2.2346 0.8546 0.8546 0.3176 0.2073 0.2015 0.1422 free energy = -0.319766788379E+04 energy without entropy= -0.319751221166E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 9) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.2426560E-03 (-0.1141166E-02) number of electron 1495.9999961 magnetization augmentation part 61.3063659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 2.2795 1.0453 1.0453 0.4258 0.2383 0.1975 0.1406 0.1567 free energy = -0.319766812645E+04 energy without entropy= -0.319751809887E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2074891E-02 (-0.3971831E-03) number of electron 1495.9999960 magnetization augmentation part 61.3065557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7425 2.2900 1.2244 1.2244 0.7971 0.4163 0.2369 0.1988 0.1413 0.1534 free energy = -0.319766605155E+04 energy without entropy= -0.319751232548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.5314578E-05 (-0.1159889E-03) number of electron 1495.9999960 magnetization augmentation part 61.3066857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 2.3311 1.2936 1.1894 0.7387 0.7387 0.4205 0.2355 0.1991 0.1413 0.1535 free energy = -0.319766605687E+04 energy without entropy= -0.319751074246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 12) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.2350031E-04 (-0.5938760E-04) number of electron 1495.9999960 magnetization augmentation part 61.3070886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7222 2.3644 1.4054 1.0515 0.8824 0.8824 0.4203 0.2356 0.1413 0.1535 0.1992 0.2087 free energy = -0.319766608037E+04 energy without entropy= -0.319751266734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 13) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.7331841E-04 (-0.4708410E-04) number of electron 1495.9999960 magnetization augmentation part 61.3066108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.4669 1.5601 1.0827 1.0827 0.9426 0.5146 0.4170 0.2355 0.1990 0.1413 0.1536 0.1578 free energy = -0.319766600705E+04 energy without entropy= -0.319751385482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 14) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.5198277E-04 (-0.7519887E-05) number of electron 1495.9999960 magnetization augmentation part 61.3069949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 2.4913 1.6343 1.0460 1.0460 0.9407 0.6078 0.4283 0.4155 0.2356 0.1990 0.1413 0.1535 0.1564 free energy = -0.319766595507E+04 energy without entropy= -0.319751542926E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 15) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) : 0.3195062E-04 (-0.4915137E-06) number of electron 1495.9999960 magnetization augmentation part 61.3069981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 2.4897 1.6599 1.0738 1.0869 1.0869 0.9598 0.7727 0.4676 0.4143 0.2356 0.1990 0.1413 0.1535 0.1567 free energy = -0.319766592312E+04 energy without entropy= -0.319751659303E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 16) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) :-0.5667342E-04 ( 0.9520284E-05) number of electron 1495.9999960 magnetization augmentation part 61.3069589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 2.6915 2.5327 1.7718 1.0437 1.0437 1.0147 0.9094 0.5264 0.4725 0.4142 0.2356 0.1990 0.1413 0.1535 0.1568 free energy = -0.319766597979E+04 energy without entropy= -0.319751375397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 17) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.7753438E-04 ( 0.3219924E-04) number of electron 1495.9999960 magnetization augmentation part 61.3070449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 3.4504 2.5446 1.7729 0.9903 0.9903 1.0153 1.0153 0.6058 0.5340 0.4157 0.4410 0.2356 0.1990 0.1413 0.1535 0.1568 free energy = -0.319766605733E+04 energy without entropy= -0.319750942266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 18) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.5803470E-04 (-0.7452871E-05) number of electron 1495.9999960 magnetization augmentation part 61.3071493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 3.6933 2.5435 1.7651 0.9805 0.9805 1.0238 1.0238 0.5350 0.5350 0.4082 0.3916 0.2356 0.1990 0.1413 0.1535 0.1568 0.2690 free energy = -0.319766611536E+04 energy without entropy= -0.319750778365E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 19) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2663489E-04 (-0.1184280E-05) number of electron 1495.9999960 magnetization augmentation part 61.3071979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 3.5150 2.5441 1.7675 0.9786 0.9786 1.0231 1.0220 0.5279 0.5279 0.4117 0.4341 0.4341 0.2356 0.1990 0.1413 0.1535 0.1568 0.2605 free energy = -0.319766614200E+04 energy without entropy= -0.319750710516E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 20) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.5839684E-06 (-0.3414454E-06) number of electron 1495.9999960 magnetization augmentation part 61.3071979 magnetization free energy = -0.319766614141E+04 energy without entropy= -0.319750723696E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3710 2 -54.2594 3 -54.5304 4 -53.8463 5 -53.9134 6 -54.2673 7 -56.8638 8 -56.5926 9 -55.9935 10 -53.7179 11 -55.2342 12 -53.9680 13 -53.6393 14 -53.6282 15 -54.0469 16 -54.9572 17 -54.7774 18 -55.4951 19 -54.6046 20 -54.4417 21 -54.4296 22 -54.2098 23 -55.7993 24 -55.5583 25 -53.9400 26 -53.8839 27 -53.9347 28 -54.0043 29 -54.2761 30 -54.5642 31 -54.3897 32 -54.0000 33 -54.6717 34 -54.3449 35 -55.6774 36 -55.1344 37 -53.9764 38 -53.7510 39 -53.7245 40 -53.4828 41 -53.8072 42 -53.3460 43 -53.6115 44 -54.8126 45 -54.8495 46 -54.7487 47 -54.5917 48 -54.5159 49 -54.9083 50 -57.0128 51 -56.8195 52 -57.8210 53 -54.2566 54 -53.9193 55 -54.1737 56 -53.7825 57 -53.5032 58 -53.9817 59 -54.7939 60 -54.6395 61 -55.4569 62 -54.3894 63 -54.2349 64 -54.4628 65 -54.3082 66 -55.6983 67 -55.3233 68 -53.8870 69 -53.9465 70 -53.9134 71 -53.9149 72 -54.0755 73 -54.1830 74 -53.5612 75 -52.9715 76 -53.0396 77 -52.9133 78 -54.9472 79 -55.1203 80 -53.7098 81 -53.6066 82 -53.7827 83 -53.5664 84 -53.4165 85 -53.4917 86 -54.8634 87 -54.4525 88 -54.2327 89 -53.4281 90 -54.8602 91 -54.2639 92 -54.2689 93 -56.8760 94 -57.2553 95 -56.2834 96 -54.6031 97 -53.9908 98 -53.9287 99 -54.1533 100 -54.5083 101 -54.2748 102 -54.5071 103 -55.0242 104 -55.4300 105 -54.3687 106 -54.1716 107 -54.4839 108 -54.3998 109 -55.8274 110 -56.2551 111 -55.1538 112 -55.5744 113 -54.6330 114 -54.5193 115 -55.4162 116 -54.7596 117 -54.0650 118 -54.2031 119 -53.7206 120 -54.1645 121 -54.5115 122 -54.5493 123 -53.2763 124 -53.4421 125 -53.3447 126 -53.6313 127 -53.3781 128 -53.4213 129 -54.9648 130 -54.7912 131 -54.5982 132 -54.5191 133 -54.6474 134 -54.5547 135 -54.6791 136 -56.8838 137 -57.0799 138 -55.8708 139 -54.5682 140 -54.0564 141 -54.2873 142 -54.8695 143 -54.0015 144 -54.2337 145 -54.8224 146 -54.6535 147 -55.4526 148 -54.2080 149 -54.3121 150 -53.9458 151 -53.8638 152 -54.7019 153 -55.1750 154 -53.8709 155 -53.6983 156 -53.7943 157 -53.5704 158 -53.9740 159 -53.9806 160 -53.8494 161 -53.2592 162 -53.2680 163 -53.0367 164 -55.2504 165 -55.6582 166 -54.3405 167 -54.1886 168 -54.4009 169 -54.4605 170 -52.9322 171 -53.2271 172 -55.4803 173 -54.3771 174 -54.4860 175 -54.2589 176 -54.1537 177 -54.1522 178 -54.3656 179 -56.8151 180 -56.5339 181 -57.2194 182 -53.6055 183 -53.4642 184 -53.4223 185 -53.2788 186 -53.2414 187 -53.2614 188 -54.0165 189 -53.8382 190 -54.7243 191 -53.9908 192 -53.7828 193 -53.7811 194 -53.6820 195 -55.1702 196 -55.1327 197 -54.2735 198 -54.0804 199 -53.7441 200 -54.2044 201 -55.0574 202 -54.3391 203 -54.1559 204 -54.1794 205 -54.7823 206 -53.4117 207 -54.1567 208 -55.7502 209 -54.1500 210 -53.9826 211 -53.9718 212 -53.9145 213 -53.4285 214 -53.4201 215 -54.9969 216 -53.3085 217 -54.5267 218 -54.7629 219 -54.0847 220 -55.7621 221 -55.3139 222 -56.2205 223 -55.3943 224 -58.0516 225 -54.4224 226 -54.2298 227 -54.1318 228 -54.3070 229 -54.1735 230 -53.7593 231 -54.8147 232 -54.4480 233 -55.2835 234 -54.2404 235 -54.1033 236 -54.2669 237 -54.2584 238 -55.4975 239 -55.5480 240 -54.4224 241 -54.8192 242 -54.8754 243 -54.9507 244 -56.2886 245 -53.8121 246 -54.4105 247 -54.2640 248 -54.5456 249 -54.1555 250 -54.7810 251 -55.1853 252 -53.8399 253 -53.5436 254 -53.8721 255 -53.9296 256 -52.7979 257 -53.0916 258 -54.9585 259 -37.5419 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414 -37.7041 415 -37.6745 416 -38.3186 417 -38.0862 418 -37.7324 419 -38.0659 420 -37.1531 421 -37.7179 422 -37.3532 423 -36.4834 424 -37.2689 425 -37.0768 426 -37.1763 427 -36.2946 428 -36.2382 429 -36.4194 430 -37.0326 431 -36.5706 432 -36.9570 433 -36.9851 434 -39.2229 435 -75.5529 436 -75.2826 437 -76.8256 438 -76.2241 439 -75.7285 440 -75.4464 441 -76.9680 442 -76.9052 443 -75.8509 444 -76.8286 445 -77.3226 446 -73.7163 447 -75.8466 448 -75.9611 449 -75.7490 450 -77.4815 451 -75.5757 452 -75.3012 453 -76.7118 454 -78.4225 455 -74.7900 456 -74.1032 457 -76.8753 458 -77.6563 459 -74.7202 460 -80.3951 461 -80.8272 462 -80.9717 463 -80.2195 464 -79.0240 465 -80.6528 466 -80.9110 467 -80.3779 468 -80.9281 469 -81.4849 470 -81.0733 471 -70.7816 472 -69.8047 473 -70.8969 474 -70.5104 475 -70.8646 476 -70.6463 477 -70.8881 478 -70.3094 479 -70.1989 480 -70.1916 481 -70.7101 482 -69.2651 E-fermi : 1.1461 XC(G=0): -7.6031 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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2.46242 4.41891 4.96616 0.119127 0.352115 -0.010313 3.28331 3.71833 6.38217 -0.028946 0.069394 -0.109766 1.67462 4.48075 6.56192 0.088589 -0.030064 -0.157682 0.04601 1.82772 4.23881 -0.178361 0.299897 0.065577 0.89087 3.25668 3.66889 -0.211507 0.203493 -0.185170 16.85256 3.42303 4.98698 0.015662 0.211878 -0.059325 5.13497 10.59317 13.89781 -0.002789 -0.041454 0.086898 1.91995 6.89702 14.89848 0.140826 -0.034968 0.279876 3.47411 6.77703 12.93914 -0.044485 -0.114283 0.095001 7.44638 8.58415 10.86124 0.005155 -0.030121 0.057501 5.30491 5.95859 13.55869 0.047895 -0.010490 0.092504 7.03505 4.16709 13.28612 0.083019 0.001170 0.111247 9.91440 7.23783 9.69536 -0.033719 -0.089692 0.132305 9.57885 3.70740 12.05665 0.057314 0.062114 0.085010 13.96424 5.46170 8.34164 0.086293 0.015131 0.122892 12.02410 6.66419 9.41076 0.047386 0.050080 0.083410 10.68729 2.89361 10.96898 0.118511 0.041468 0.005630 12.69983 1.81335 10.19417 0.009357 0.082336 0.001359 13.61815 15.71820 9.33678 -0.010872 0.012708 -0.063977 12.82381 0.60771 8.59512 0.115462 0.076063 0.129335 16.62736 2.47830 9.18329 0.061973 -0.037506 0.061566 -0.23914 0.63301 10.76732 -0.273939 0.054173 -0.077415 -0.58363 13.31366 7.35845 0.056792 0.232393 -0.016374 1.71799 14.67394 10.51569 -0.188898 0.052364 -0.108562 3.33193 15.59650 8.88312 0.063746 0.444135 -0.041792 6.06245 15.22439 3.01463 -0.013081 0.037457 0.074582 5.96863 14.77446 5.31666 0.249050 -0.388288 0.076915 2.24718 12.66017 4.76482 0.273819 -0.361406 -0.115364 2.34105 13.15984 2.35460 0.107346 0.066619 0.043858 15.36768 12.92592 9.40836 -0.180320 0.060556 -0.139234 14.70565 13.80878 8.01099 0.094092 0.037536 0.376053 14.03750 14.08082 9.62544 0.495806 -0.124915 -0.266745 0.68741 16.66523 12.07728 0.063814 0.174721 0.098005 0.65233 14.88420 11.81494 -0.284882 0.386066 0.104185 17.08945 15.52743 13.23724 0.332946 0.379795 0.033916 8.61216 15.16019 11.77146 -0.048241 -0.059698 -0.054057 3.98947 14.81276 9.97327 0.254059 0.006510 0.457369 4.82931 12.97538 11.16108 0.135081 0.220340 0.099663 6.53094 10.70266 15.10785 0.086737 -0.077388 -0.186665 5.75894 14.23690 14.25667 -0.417852 0.354972 -0.058209 7.06085 15.21441 16.33004 0.103160 -0.201082 -0.178753 7.23292 10.84961 1.08415 0.212306 0.040030 -0.020791 9.13040 14.63456 0.69372 0.208107 0.121554 0.101244 8.28484 11.41319 5.55870 -0.004759 0.091814 0.002989 7.70208 11.06807 3.21155 0.162077 0.004916 0.028658 9.31043 14.98851 2.35171 0.134875 -0.074480 -0.040452 9.91024 15.28179 4.70409 -0.032632 0.005591 -0.040221 5.75004 11.21896 7.83388 0.158869 -0.016618 0.185460 8.13672 11.31177 7.36562 0.275197 -0.058488 0.040809 7.66256 15.42927 6.54543 -0.252760 -0.148486 0.044472 5.14759 15.32110 6.97682 -0.179363 -0.143485 0.064372 0.82568 14.45974 5.60701 0.077033 0.346985 0.212952 2.58413 11.50744 6.62667 0.169823 -0.424344 0.201254 0.94554 10.45580 5.30537 -0.079358 -0.065193 -0.318951 0.86522 9.24486 1.61247 0.091550 -0.068785 0.152465 16.72747 10.21838 3.45182 0.070104 -0.012428 0.102883 0.19066 14.13471 1.79988 -0.077246 -0.162891 -0.039223 1.38403 13.13515 -0.14868 -0.028394 -0.176159 0.106236 3.09788 0.44171 6.64510 -0.407563 -0.094173 0.207144 3.27569 16.19119 5.67181 0.200020 -0.199811 0.293411 3.87363 16.26902 7.41998 -0.081986 0.458561 -0.886996 2.56589 11.84609 9.53017 0.059115 0.576139 0.083964 1.22797 12.90450 10.05432 1.050017 -0.129375 -0.578930 2.94363 13.31745 10.44747 -0.119869 -0.461580 0.207602 6.20011 3.92151 8.71518 0.076357 0.111338 -0.304806 5.53723 2.21054 10.77939 0.164880 -0.056056 -0.011736 0.17310 4.30935 16.79011 0.305148 -0.179564 -0.154386 16.01713 7.34299 3.01850 -0.334950 -0.333532 -0.055931 0.15380 12.12685 13.92869 0.134994 0.044559 -0.002087 8.96030 16.67873 9.37729 -0.390359 -0.202444 -0.105635 14.37484 11.44379 12.12683 0.093437 -0.391004 -0.174710 16.35853 7.37055 10.93388 -1.115716 1.515928 -0.024728 13.50313 5.48773 5.98737 0.025245 0.029798 0.077472 4.55935 5.00024 4.23101 0.077879 -0.052960 -0.097664 8.28487 2.86131 15.49245 0.191839 -0.144429 0.411967 10.89383 0.06572 1.07995 0.972270 1.003949 0.313123 14.78656 15.46818 2.29726 -0.131353 0.016372 -0.351963 16.30976 8.61620 0.27646 -0.157614 0.048473 -0.302038 6.53629 15.05404 1.13860 0.310381 -0.004347 0.076916 1.94407 15.20355 1.05807 -1.051980 0.034881 0.225056 1.46756 16.55615 10.06840 -0.221036 -0.349652 -0.303249 4.81786 -0.00788 2.73566 0.187630 -0.196151 -0.133985 3.51460 12.21922 16.05813 0.107090 0.628977 0.049140 1.78895 8.19831 0.38107 0.295010 0.514673 -0.538280 14.43214 2.98697 8.53333 -0.104611 0.091097 -0.161773 4.46574 12.64203 6.20524 0.120385 0.053673 0.168057 7.78642 1.44585 11.73506 -0.181213 -0.301506 -0.208630 3.85996 0.57501 9.57968 0.007203 -0.048674 -0.040639 9.31377 13.62579 6.61099 0.145204 0.125659 0.066382 16.69711 12.86058 3.96438 0.167064 -0.248500 0.330501 10.24698 6.30420 14.71582 -0.368359 0.242324 0.282449 12.01986 5.65111 12.89886 0.160505 -0.063684 -0.007072 12.59000 10.34466 5.73712 -0.212377 -0.019387 0.038215 11.13846 11.08933 7.26553 -0.009446 -0.004660 -0.023966 15.25979 5.90199 12.65776 -0.148886 -0.138948 0.059959 14.63988 2.57876 11.79548 0.232293 -0.024328 0.380903 4.80333 14.46997 12.49738 -0.185764 0.036035 0.261148 6.15312 1.17419 13.45890 0.463960 0.117725 0.117767 4.45248 8.12551 11.27898 -0.047171 -0.152609 0.015417 6.04351 9.57557 12.18034 -0.177247 -0.110105 -0.081666 6.00315 11.74163 12.37894 0.255208 0.012538 0.172479 8.20799 11.67763 12.22183 0.324689 -0.207714 -0.232872 14.64475 16.83317 15.00137 -0.199135 -0.024925 0.042469 16.85209 5.70881 1.49663 0.322722 0.118105 -0.053807 13.40967 17.04543 6.27830 0.066001 0.010591 0.118732 15.39609 9.25959 12.04222 -0.173910 -0.150217 -0.484724 12.93915 11.25272 16.24121 -0.088947 0.146929 -0.140670 9.20765 1.43093 0.06954 0.123631 -0.022059 -0.381212 11.77908 15.61400 11.90372 -0.069703 0.340131 0.308091 4.21677 14.61626 1.23953 0.507701 0.196208 0.209126 10.05575 5.36291 10.75366 0.137453 0.035177 0.054417 2.17626 10.49675 16.95031 -0.103646 -0.072904 0.121217 8.37878 12.69503 1.23729 0.055578 -0.143979 0.182396 5.78242 1.22563 10.70462 -0.042173 0.346846 0.171912 ----------------------------------------------------------------------------------- total drift: -0.060046 0.078998 -0.040218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3197.6661414112 eV energy without entropy= -3197.5072369644 energy(sigma->0) = -3197.61317326 d Force = 0.1229394E+01[ 0.792E+00, 0.167E+01] d Energy = 0.1230634E+01-0.124E-02 d Force = 0.2243869E+03[ 0.223E+03, 0.225E+03] d Ewald = 0.2243840E+03 0.296E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.230634 1 .order -1.229394 -1.666350 -0.792437 (g-gl).g = 0.666E+01 g.g = 0.696E+01 gl.gl = 0.699E+01 g(Force) = 0.696E+01 g(Stress)= 0.000E+00 ortho = 0.892E-01 gamma = 0.95349 trial = 0.23668 opt step = 0.45129 (harmonic = 0.45129) maximal distance =0.07618869 next E = -3198.024179 (d E = -1.58867) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.7380377E-01 (-0.2371106E+02) number of electron 1495.9999961 magnetization augmentation part 61.3169044 magnetization free energy = -0.319759233823E+04 energy without entropy= -0.319743814038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.4937416E+00 (-0.5884183E+00) number of electron 1495.9999961 magnetization augmentation part 61.3197531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 0.6861 free energy = -0.319808607987E+04 energy without entropy= -0.319790274966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.1035290E+00 (-0.1122923E+00) number of electron 1495.9999961 magnetization augmentation part 61.3430479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5646 0.9208 0.2085 free energy = -0.319818960884E+04 energy without entropy= -0.319817010290E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1680352E+00 (-0.3773555E-01) number of electron 1495.9999961 magnetization augmentation part 61.3171923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 1.1851 0.8887 0.1828 free energy = -0.319802157361E+04 energy without entropy= -0.319788284644E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 5) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) :-0.6375791E-01 (-0.2809934E-01) number of electron 1495.9999959 magnetization augmentation part 61.2959224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 1.8186 0.9648 0.1972 0.1676 free energy = -0.319808533152E+04 energy without entropy= -0.319791360414E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 6) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.5676228E-01 (-0.3983410E-01) number of electron 1495.9999961 magnetization augmentation part 61.3168145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7717 2.1245 0.9834 0.4195 0.1883 0.1430 free energy = -0.319802856924E+04 energy without entropy= -0.319787663209E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 7) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.7622052E-02 (-0.8714026E-02) number of electron 1495.9999961 magnetization augmentation part 61.3126499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 2.1918 0.9559 0.5728 0.2678 0.1883 0.1435 free energy = -0.319802094719E+04 energy without entropy= -0.319789663652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 8) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2943822E-02 (-0.2693368E-02) number of electron 1495.9999961 magnetization augmentation part 61.3106295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.2421 0.9066 0.9066 0.3617 0.1421 0.1899 0.2014 free energy = -0.319801800337E+04 energy without entropy= -0.319787393394E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.2658305E-03 (-0.8826542E-03) number of electron 1495.9999961 magnetization augmentation part 61.3141304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 2.2663 1.0163 1.0163 0.4101 0.2568 0.1877 0.1411 0.1577 free energy = -0.319801773754E+04 energy without entropy= -0.319788021714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 10) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2186914E-02 (-0.3232060E-03) number of electron 1495.9999961 magnetization augmentation part 61.3138984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.2563 1.0563 1.0563 0.6787 0.4001 0.2382 0.1888 0.1416 0.1547 free energy = -0.319801555063E+04 energy without entropy= -0.319788616394E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.8517588E-03 (-0.1132702E-03) number of electron 1495.9999961 magnetization augmentation part 61.3125793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 2.2694 1.0738 1.0738 0.5746 0.5746 0.4147 0.2440 0.1888 0.1415 0.1545 free energy = -0.319801469887E+04 energy without entropy= -0.319789212788E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 12) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2906620E-03 (-0.1492762E-03) number of electron 1495.9999961 magnetization augmentation part 61.3113052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6239 2.2756 1.0713 1.0713 0.5443 0.5443 0.4229 0.2533 0.1416 0.1542 0.1922 0.1922 free energy = -0.319801440821E+04 energy without entropy= -0.319789349511E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 13) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3277909E-03 (-0.1197896E-03) number of electron 1495.9999961 magnetization augmentation part 61.3117795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 2.2924 1.1087 1.1087 0.9620 0.9620 0.7271 0.4040 0.2422 0.1886 0.1415 0.1539 0.1580 free energy = -0.319801408041E+04 energy without entropy= -0.319789542890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 14) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.4079122E-04 (-0.5800753E-04) number of electron 1495.9999961 magnetization augmentation part 61.3139112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 2.2986 1.3917 1.3917 1.0389 1.0389 0.7713 0.3995 0.3810 0.2419 0.1887 0.1415 0.1539 0.1581 free energy = -0.319801403962E+04 energy without entropy= -0.319789502631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 15) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.9796340E-03 (-0.5713335E-04) number of electron 1495.9999961 magnetization augmentation part 61.3116822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 2.2679 2.2679 2.2454 1.1004 1.1004 0.6631 0.6631 0.5407 0.4005 0.2417 0.1886 0.1415 0.1538 0.1579 free energy = -0.319801305999E+04 energy without entropy= -0.319790029320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 16) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.9520410E-04 (-0.6950353E-04) number of electron 1495.9999961 magnetization augmentation part 61.3140968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.9680 2.9680 2.2075 0.9912 0.9912 1.0034 1.0034 0.5016 0.4600 0.3961 0.2416 0.1887 0.1415 0.1538 0.1579 free energy = -0.319801296478E+04 energy without entropy= -0.319790455083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 17) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1963079E-02 (-0.7742510E-03) number of electron 1495.9999960 magnetization augmentation part 61.2892993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 2.4544 1.7156 1.7156 1.2408 1.2408 0.8754 0.7786 0.7786 0.5106 0.4018 0.2417 0.1887 0.1415 0.1538 0.1579 0.1167 free energy = -0.319801492786E+04 energy without entropy= -0.319789189088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 18) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) : 0.2737216E-02 (-0.5240436E-03) number of electron 1495.9999961 magnetization augmentation part 61.3037239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 2.4593 1.7295 1.7295 1.2800 1.2800 0.8800 0.7485 0.7485 0.5205 0.4014 0.2416 0.1887 0.1415 0.1538 0.1579 0.1625 0.1625 free energy = -0.319801219065E+04 energy without entropy= -0.319789851318E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 19) --------------------------------------- eigenvalue-minimisations : 1854 total energy-change (2. order) :-0.4463442E-03 (-0.3136905E-04) number of electron 1495.9999961 magnetization augmentation part 61.3070012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8287 2.4899 2.0814 2.0814 1.2976 1.2976 0.9663 0.9663 0.5717 0.5717 0.6269 0.4720 0.4053 0.2419 0.1887 0.1415 0.1538 0.1579 0.2042 free energy = -0.319801263699E+04 energy without entropy= -0.319790093435E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 20) --------------------------------------- eigenvalue-minimisations : 1791 total energy-change (2. order) :-0.9621309E-04 (-0.1969520E-04) number of electron 1495.9999961 magnetization augmentation part 61.3095440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 2.3734 2.3734 2.4235 1.6201 1.1699 1.1123 1.1123 0.8115 0.6949 0.5529 0.5529 0.4787 0.4059 0.2420 0.1887 0.1415 0.1538 0.1579 0.2068 free energy = -0.319801273321E+04 energy without entropy= -0.319790257929E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 21) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.6275410E-04 (-0.1120532E-04) number of electron 1495.9999961 magnetization augmentation part 61.3113294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 2.5162 2.2382 2.2382 1.9148 1.1601 1.1601 1.0357 0.8061 0.8061 0.5711 0.5711 0.4900 0.4037 0.4037 0.2420 0.1887 0.1415 0.1538 0.1579 0.2074 free energy = -0.319801279596E+04 energy without entropy= -0.319790346120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 22) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) :-0.1984357E-05 (-0.1562224E-05) number of electron 1495.9999961 magnetization augmentation part 61.3113294 magnetization free energy = -0.319801279794E+04 energy without entropy= -0.319790327319E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3351 2 -54.2194 3 -54.5196 4 -53.8218 5 -53.8794 6 -54.2770 7 -56.8351 8 -56.5874 9 -55.9774 10 -53.7252 11 -55.2381 12 -53.9782 13 -53.6334 14 -53.6303 15 -54.0456 16 -54.9582 17 -54.7696 18 -55.5048 19 -54.6133 20 -54.4551 21 -54.4399 22 -54.2274 23 -55.8194 24 -55.5783 25 -53.9527 26 -53.8976 27 -53.9491 28 -54.0183 29 -54.2813 30 -54.5844 31 -54.4006 32 -54.0078 33 -54.6775 34 -54.3456 35 -55.7106 36 -55.1193 37 -53.9712 38 -53.7419 39 -53.7055 40 -53.4685 41 -53.8206 42 -53.3659 43 -53.6006 44 -54.8421 45 -54.8721 46 -54.7661 47 -54.6182 48 -54.5368 49 -54.9295 50 -57.0338 51 -56.8610 52 -57.8333 53 -54.2640 54 -53.9238 55 -54.1767 56 -53.7933 57 -53.5125 58 -53.9879 59 -54.7955 60 -54.6475 61 -55.4542 62 -54.3892 63 -54.2281 64 -54.4595 65 -54.2973 66 -55.6928 67 -55.3221 68 -53.8884 69 -53.9450 70 -53.9144 71 -53.9119 72 -54.0720 73 -54.1799 74 -53.5693 75 -52.9744 76 -53.0442 77 -52.9192 78 -54.9566 79 -55.1300 80 -53.7236 81 -53.6122 82 -53.7935 83 -53.5820 84 -53.4033 85 -53.4915 86 -54.8668 87 -54.4474 88 -54.2057 89 -53.3718 90 -54.8611 91 -54.2474 92 -54.2642 93 -56.8389 94 -57.2710 95 -56.2671 96 -54.6193 97 -53.9997 98 -53.9350 99 -54.1664 100 -54.5277 101 -54.2739 102 -54.5051 103 -55.0274 104 -55.4321 105 -54.3689 106 -54.1665 107 -54.4794 108 -54.3777 109 -55.8138 110 -56.1929 111 -55.0382 112 -55.5229 113 -54.5725 114 -54.4827 115 -55.3514 116 -54.7039 117 -54.0356 118 -54.1793 119 -53.6940 120 -54.1295 121 -54.4602 122 -54.5451 123 -53.2824 124 -53.4555 125 -53.3485 126 -53.6426 127 -53.3580 128 -53.4007 129 -54.9732 130 -54.7580 131 -54.5559 132 -54.4955 133 -54.6293 134 -54.5485 135 -54.6860 136 -56.9608 137 -57.0994 138 -55.9125 139 -54.5742 140 -54.1082 141 -54.3065 142 -54.8647 143 -53.9877 144 -54.2415 145 -54.8569 146 -54.6631 147 -55.4559 148 -54.2235 149 -54.3211 150 -53.9565 151 -53.8788 152 -54.7153 153 -55.2013 154 -53.8842 155 -53.6942 156 -53.8119 157 -53.5909 158 -53.9949 159 -53.9928 160 -53.8575 161 -53.2630 162 -53.2816 163 -53.0572 164 -55.2559 165 -55.6778 166 -54.3712 167 -54.2094 168 -54.4297 169 -54.4956 170 -52.9430 171 -53.2282 172 -55.5064 173 -54.4085 174 -54.5210 175 -54.2812 176 -54.1764 177 -54.1679 178 -54.3831 179 -56.7804 180 -56.5373 181 -57.2146 182 -53.5784 183 -53.4358 184 -53.3941 185 -53.2474 186 -53.2024 187 -53.2306 188 -53.9871 189 -53.8027 190 -54.7178 191 -53.9874 192 -53.7799 193 -53.7727 194 -53.6804 195 -55.1680 196 -55.1594 197 -54.3017 198 -54.1083 199 -53.7689 200 -54.2434 201 -55.0790 202 -54.3738 203 -54.1974 204 -54.2064 205 -54.8257 206 -53.4353 207 -54.1833 208 -55.7530 209 -54.1584 210 -53.9833 211 -53.9690 212 -53.9072 213 -53.4490 214 -53.4558 215 -54.9857 216 -53.3071 217 -54.5752 218 -54.7978 219 -54.0986 220 -55.7670 221 -55.3257 222 -56.2106 223 -55.3701 224 -58.0641 225 -54.4178 226 -54.2387 227 -54.1259 228 -54.3061 229 -54.1711 230 -53.7650 231 -54.8203 232 -54.4538 233 -55.2936 234 -54.2506 235 -54.1087 236 -54.2777 237 -54.2626 238 -55.5014 239 -55.5525 240 -54.4339 241 -54.8262 242 -54.8834 243 -54.9518 244 -56.3066 245 -53.8243 246 -54.4062 247 -54.2817 248 -54.5451 249 -54.1583 250 -54.7923 251 -55.2061 252 -53.8585 253 -53.5594 254 -53.8885 255 -53.9417 256 -52.8145 257 -53.1306 258 -54.9877 259 -37.5569 260 -37.4838 261 -35.8415 262 -37.4167 263 -36.8963 264 -37.1331 265 -38.1909 266 -37.9947 267 -37.8251 268 -37.9545 269 -37.8726 270 -37.6118 271 -37.3794 272 -37.1810 273 -37.4969 274 -37.2399 275 -37.4502 276 -37.0914 277 -37.2171 278 -37.0561 279 -37.5133 280 -37.0862 281 -36.6396 282 -37.3603 283 -37.3758 284 -37.3193 285 -36.9153 286 -37.4472 287 -36.9009 288 -37.8160 289 -37.7100 290 -37.4532 291 -37.0064 292 -37.1286 293 -36.6894 294 -38.0133 295 -38.1438 296 -37.6562 297 -37.7660 298 -37.8348 299 -37.6012 300 -37.3100 301 -37.2973 302 -37.4339 303 -37.2823 304 -36.7529 305 -36.7099 306 -36.7311 307 -36.7369 308 -36.9736 309 -37.2410 310 -36.7413 311 -36.8299 312 -36.6638 313 -36.8036 314 -36.9438 315 -36.9319 316 -36.8808 317 -34.6456 318 -37.5511 319 -37.6622 320 -37.1222 321 -37.2217 322 -37.4957 323 -37.9632 324 -38.2350 325 -37.3807 326 -37.6251 327 -37.8966 328 -37.8120 329 -38.7048 330 -38.2059 331 -37.8633 332 -37.8858 333 -37.1090 334 -37.2193 335 -37.1789 336 -37.0948 337 -36.7460 338 -36.8454 339 -36.7067 340 -36.8004 341 -37.0587 342 -36.9354 343 -36.8505 344 -36.8446 345 -36.9589 346 -37.9251 347 -37.9934 348 -37.4964 349 -37.1317 350 -37.4940 351 -37.6216 352 -38.1064 353 -38.2604 354 -37.6508 355 -37.7368 356 -37.4689 357 -37.1092 358 -37.6605 359 -37.0517 360 -36.8016 361 -36.8730 362 -37.0205 363 -37.2081 364 -36.9181 365 -37.3009 366 -37.6913 367 -37.8734 368 -37.8557 369 -36.4810 370 -36.4808 371 -36.4777 372 -36.7633 373 -36.5460 374 -36.9100 375 -37.5474 376 -37.4104 377 -37.4190 378 -36.9370 379 -36.7808 380 -36.4334 381 -37.4675 382 -37.3950 383 -37.3743 384 -37.5087 385 -37.4907 386 -37.4548 387 -37.4551 388 -37.6783 389 -37.1162 390 -37.4036 391 -37.1768 392 -37.3577 393 -37.0094 394 -37.3760 395 -37.9009 396 -37.6731 397 -37.2532 398 -36.8830 399 -36.8774 400 -37.1017 401 -37.1034 402 -36.9712 403 -37.1055 404 -37.6125 405 -37.4701 406 -37.4620 407 -37.3883 408 -37.5048 409 -37.6044 410 -37.8800 411 -37.9669 412 -37.7590 413 -37.6910 414 -37.6925 415 -37.6817 416 -38.3500 417 -38.0907 418 -37.7357 419 -37.9727 420 -37.2007 421 -37.7300 422 -37.4278 423 -36.4859 424 -37.2698 425 -37.0814 426 -37.1950 427 -36.4316 428 -36.3307 429 -36.4340 430 -37.0527 431 -36.6169 432 -36.9908 433 -36.9679 434 -39.3171 435 -75.5326 436 -75.3549 437 -76.8326 438 -76.2179 439 -75.7613 440 -75.4985 441 -76.9699 442 -76.9131 443 -75.8031 444 -76.9282 445 -77.2738 446 -73.7088 447 -76.1418 448 -76.0930 449 -75.7704 450 -77.4762 451 -75.3973 452 -75.2512 453 -76.7116 454 -78.4726 455 -74.6228 456 -73.9928 457 -76.8819 458 -77.6927 459 -74.4084 460 -80.3425 461 -80.8426 462 -80.9857 463 -80.2545 464 -78.9906 465 -80.6276 466 -80.9176 467 -80.3721 468 -80.9361 469 -81.4566 470 -81.1320 471 -70.7807 472 -69.7757 473 -70.8936 474 -70.5122 475 -70.8794 476 -70.6543 477 -70.8750 478 -70.2134 479 -70.1773 480 -70.2861 481 -70.7168 482 -69.4093 E-fermi : 1.1336 XC(G=0): -7.6054 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.9199 2.00000 2 -26.2161 2.00000 3 -26.1352 2.00000 4 -25.5433 2.00000 5 -25.3188 2.00000 6 -25.1911 2.00000 7 -25.1369 2.00000 8 -24.7866 2.00000 9 -24.7771 2.00000 10 -24.6099 2.00000 11 -24.0859 2.00000 12 -23.1443 2.00000 13 -22.9294 2.00000 14 -22.8675 2.00000 15 -22.8612 2.00000 16 -22.6046 2.00000 17 -22.5190 2.00000 18 -22.5076 2.00000 19 -22.5050 2.00000 20 -22.4629 2.00000 21 -22.3435 2.00000 22 -22.2008 2.00000 23 -22.1339 2.00000 24 -21.9377 2.00000 25 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2.00000 172 -12.1600 2.00000 173 -12.1319 2.00000 174 -12.1003 2.00000 175 -12.0754 2.00000 176 -12.0483 2.00000 177 -12.0273 2.00000 178 -12.0087 2.00000 179 -11.9126 2.00000 180 -11.8736 2.00000 181 -11.8428 2.00000 182 -11.7987 2.00000 183 -11.7905 2.00000 184 -11.7419 2.00000 185 -11.6821 2.00000 186 -11.6711 2.00000 187 -11.5672 2.00000 188 -11.5367 2.00000 189 -11.4588 2.00000 190 -11.4029 2.00000 191 -11.3718 2.00000 192 -11.3373 2.00000 193 -11.3358 2.00000 194 -11.2921 2.00000 195 -11.2538 2.00000 196 -11.2208 2.00000 197 -11.1587 2.00000 198 -11.1481 2.00000 199 -11.0892 2.00000 200 -11.0808 2.00000 201 -10.9752 2.00000 202 -10.9402 2.00000 203 -10.9203 2.00000 204 -10.9033 2.00000 205 -10.8660 2.00000 206 -10.8470 2.00000 207 -10.8201 2.00000 208 -10.7869 2.00000 209 -10.7512 2.00000 210 -10.7336 2.00000 211 -10.6787 2.00000 212 -10.6461 2.00000 213 -10.6330 2.00000 214 -10.5882 2.00000 215 -10.4991 2.00000 216 -10.4749 2.00000 217 -10.4553 2.00000 218 -10.4185 2.00000 219 -10.4050 2.00000 220 -10.3613 2.00000 221 -10.3327 2.00000 222 -10.2973 2.00000 223 -10.2720 2.00000 224 -10.2372 2.00000 225 -10.2108 2.00000 226 -10.1925 2.00000 227 -10.1741 2.00000 228 -10.1232 2.00000 229 -10.0969 2.00000 230 -10.0736 2.00000 231 -10.0320 2.00000 232 -10.0240 2.00000 233 -9.9952 2.00000 234 -9.9696 2.00000 235 -9.9641 2.00000 236 -9.9480 2.00000 237 -9.9187 2.00000 238 -9.8947 2.00000 239 -9.8388 2.00000 240 -9.7995 2.00000 241 -9.7723 2.00000 242 -9.7537 2.00000 243 -9.7310 2.00000 244 -9.6988 2.00000 245 -9.6530 2.00000 246 -9.6310 2.00000 247 -9.6297 2.00000 248 -9.5732 2.00000 249 -9.5263 2.00000 250 -9.5016 2.00000 251 -9.4811 2.00000 252 -9.4727 2.00000 253 -9.4433 2.00000 254 -9.4327 2.00000 255 -9.3752 2.00000 256 -9.3664 2.00000 257 -9.3524 2.00000 258 -9.3244 2.00000 259 -9.2704 2.00000 260 -9.2240 2.00000 261 -9.2219 2.00000 262 -9.2092 2.00000 263 -9.1692 2.00000 264 -9.1505 2.00000 265 -9.1188 2.00000 266 -9.0932 2.00000 267 -9.0604 2.00000 268 -9.0020 2.00000 269 -8.9819 2.00000 270 -8.9654 2.00000 271 -8.9343 2.00000 272 -8.9204 2.00000 273 -8.9069 2.00000 274 -8.8706 2.00000 275 -8.8440 2.00000 276 -8.8281 2.00000 277 -8.7967 2.00000 278 -8.7693 2.00000 279 -8.7321 2.00000 280 -8.7100 2.00000 281 -8.6948 2.00000 282 -8.5966 2.00000 283 -8.5925 2.00000 284 -8.5388 2.00000 285 -8.5267 2.00000 286 -8.4597 2.00000 287 -8.4248 2.00000 288 -8.4031 2.00000 289 -8.3897 2.00000 290 -8.3668 2.00000 291 -8.3320 2.00000 292 -8.3261 2.00000 293 -8.2748 2.00000 294 -8.2531 2.00000 295 -8.2355 2.00000 296 -8.2033 2.00000 297 -8.1975 2.00000 298 -8.1870 2.00000 299 -8.1627 2.00000 300 -8.1248 2.00000 301 -8.1201 2.00000 302 -8.0938 2.00000 303 -8.0816 2.00000 304 -8.0680 2.00000 305 -8.0275 2.00000 306 -8.0120 2.00000 307 -7.9344 2.00000 308 -7.9131 2.00000 309 -7.9020 2.00000 310 -7.8712 2.00000 311 -7.8370 2.00000 312 -7.8127 2.00000 313 -7.7962 2.00000 314 -7.7857 2.00000 315 -7.7660 2.00000 316 -7.6976 2.00000 317 -7.6768 2.00000 318 -7.6699 2.00000 319 -7.6397 2.00000 320 -7.6281 2.00000 321 -7.6073 2.00000 322 -7.5990 2.00000 323 -7.5801 2.00000 324 -7.5573 2.00000 325 -7.5382 2.00000 326 -7.5083 2.00000 327 -7.4961 2.00000 328 -7.4559 2.00000 329 -7.4298 2.00000 330 -7.4024 2.00000 331 -7.3714 2.00000 332 -7.3620 2.00000 333 -7.3438 2.00000 334 -7.3079 2.00000 335 -7.2866 2.00000 336 -7.2434 2.00000 337 -7.2337 2.00000 338 -7.2164 2.00000 339 -7.1854 2.00000 340 -7.1260 2.00000 341 -7.1061 2.00000 342 -7.0762 2.00000 343 -7.0513 2.00000 344 -7.0370 2.00000 345 -7.0228 2.00000 346 -7.0071 2.00000 347 -7.0051 2.00000 348 -6.9992 2.00000 349 -6.9725 2.00000 350 -6.9541 2.00000 351 -6.9407 2.00000 352 -6.9267 2.00000 353 -6.9151 2.00000 354 -6.8765 2.00000 355 -6.8716 2.00000 356 -6.8262 2.00000 357 -6.8199 2.00000 358 -6.8130 2.00000 359 -6.7986 2.00000 360 -6.7731 2.00000 361 -6.7517 2.00000 362 -6.7338 2.00000 363 -6.7097 2.00000 364 -6.6937 2.00000 365 -6.6831 2.00000 366 -6.6782 2.00000 367 -6.6522 2.00000 368 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0.014587 -0.072566 0.074148 5.30328 5.95315 13.57067 0.045311 -0.022759 0.108275 7.03609 4.16596 13.29999 0.091892 -0.039631 0.129363 9.90528 7.23653 9.69927 -0.037720 -0.118321 0.167901 9.58686 3.71130 12.07226 0.061627 0.041754 0.079682 13.97250 5.46408 8.35814 0.098833 0.015623 0.108460 12.03221 6.66850 9.42119 0.052845 -0.003741 0.089826 10.68615 2.89893 10.97104 0.118935 0.030947 0.009736 12.69606 1.81339 10.19721 0.015517 0.074083 -0.000135 13.61906 15.71466 9.34573 0.060122 0.116564 -0.071007 12.82541 0.60512 8.60244 0.021051 0.102622 0.103255 16.63188 2.47533 9.19217 0.023301 -0.033805 0.061933 -0.23056 0.62943 10.77851 -0.333422 0.015843 -0.299388 -0.59271 13.32736 7.35914 0.074938 0.192963 -0.099227 1.72821 14.67379 10.51668 -0.266772 0.092013 -0.265176 3.35045 15.58788 8.87904 -0.190115 0.399647 -0.061536 6.06177 15.22678 3.00844 -0.051379 0.029990 0.161036 5.99815 14.74336 5.30741 0.065333 -0.471132 -0.051785 2.27459 12.62990 4.75875 0.117038 -0.435791 -0.075989 2.34175 13.16251 2.35430 0.119828 0.055807 0.081256 15.37036 12.93259 9.39996 -0.152053 0.034841 -0.138728 14.71277 13.81901 8.00457 0.116895 0.049471 0.373417 14.04484 14.08488 9.61572 0.490967 -0.097863 -0.235281 0.68517 16.67868 12.06718 0.112537 0.328102 0.053488 0.66575 14.89904 11.81464 -0.366293 0.488107 0.167164 17.11865 15.54667 13.25133 0.361457 0.425372 -0.207336 8.61694 15.16407 11.76267 -0.012372 -0.046959 0.015764 3.99417 14.80408 9.98316 0.260022 0.056753 0.433582 4.82878 12.97546 11.17094 0.138595 0.151424 0.058894 6.53970 10.70822 15.10366 0.115923 -0.063458 -0.206762 5.75158 14.24858 14.26425 -0.479857 0.353383 -0.083322 7.04387 15.20014 16.35126 0.139305 -0.144037 -0.271624 7.24390 10.84328 1.07528 0.253634 0.107755 -0.031713 9.14901 14.63016 0.69083 0.175000 0.072830 0.069620 8.29561 11.41913 5.56030 -0.015061 0.092005 0.008833 7.71211 11.06391 3.21217 0.188399 0.050860 0.055711 9.32425 14.98495 2.34079 0.115567 -0.164427 0.051227 9.91712 15.28505 4.69503 -0.034411 0.011502 -0.025898 5.76221 11.21760 7.84244 0.147874 -0.124366 0.195703 8.14671 11.31668 7.37868 0.299878 -0.054523 0.024157 7.65780 15.43396 6.54589 -0.288161 -0.163109 0.017644 5.14257 15.31661 6.96734 -0.069138 -0.385437 0.185122 0.84254 14.45697 5.60361 0.034162 0.378560 0.110420 2.58452 11.50969 6.65915 0.154398 -0.452739 0.167287 0.95444 10.46250 5.31225 -0.052718 -0.252234 -0.401247 0.86485 9.23527 1.62194 0.102906 -0.070182 0.151439 16.73365 10.20886 3.46584 0.095195 0.051355 0.046556 0.17467 14.12419 1.79518 -0.056530 -0.202472 -0.045370 1.37525 13.12135 -0.14776 -0.000886 -0.139768 0.051856 3.10465 0.42600 6.62983 -0.456863 0.404842 0.152736 3.26218 16.18028 5.66302 0.357909 -0.248026 0.099288 3.87876 16.27995 7.41798 -0.071872 0.407856 -0.993124 2.58031 11.84224 9.51898 0.063724 0.494507 0.099501 1.22979 12.88777 10.04599 0.977813 -0.130866 -0.531582 2.93936 13.31610 10.44254 -0.114333 -0.487187 0.228169 6.20928 3.92039 8.69209 0.104285 0.112174 -0.299345 5.53503 2.21053 10.78722 0.215046 -0.079624 -0.006563 0.17521 4.32411 16.78136 0.566290 -0.452947 -0.326303 16.00382 7.32112 3.01571 -0.014348 0.392645 0.730671 0.15769 12.12510 13.92658 0.101088 0.099661 0.048460 8.96214 16.67934 9.37300 -0.348846 -0.270970 -0.032776 14.36767 11.44101 12.11946 0.064335 -0.241571 -0.068550 16.37758 7.38577 10.92045 -1.092488 1.434767 -0.010381 13.50092 5.48851 5.99427 0.019143 0.063693 0.078815 4.56455 5.00083 4.22138 -0.066174 -0.073070 -0.154124 8.27460 2.86348 15.49251 0.440072 -0.152374 0.538455 10.91653 0.03171 1.02691 0.890676 1.109834 0.706248 14.79495 15.47737 2.27874 -0.140135 -0.005491 -0.296875 16.32078 8.61445 0.27259 -0.171798 0.063512 -0.309039 6.51556 15.05339 1.12232 3.582690 -0.536920 1.265753 1.94794 15.19363 1.03690 -2.850967 0.018051 0.984011 1.46915 16.55177 10.06077 -0.237909 -0.236924 -0.197158 4.81397 -0.01214 2.74290 0.446423 -0.061219 -0.227922 3.50889 12.22351 16.05103 -0.455325 -1.159520 0.078898 1.78878 8.18542 0.39577 0.527957 1.038080 -1.075941 14.43754 2.98950 8.54399 -0.142702 0.099619 -0.191530 4.48633 12.62937 6.19898 0.027383 -0.204145 0.207848 7.80701 1.45184 11.72512 -1.330365 -1.323533 -0.854923 3.85696 0.57783 9.57611 0.974609 -0.321719 0.584884 9.31530 13.63679 6.60664 0.068390 0.117646 0.139441 16.69426 12.85521 3.96471 0.136574 -0.194699 0.255790 10.23096 6.31474 14.73902 -0.259375 0.141751 0.370593 12.00984 5.64972 12.92041 0.141108 -0.022525 -0.041772 12.57764 10.34819 5.73498 -0.214341 -0.030764 0.040835 11.13113 11.09475 7.26721 -0.004456 -0.015816 -0.019684 15.24879 5.91720 12.64774 -0.114373 -0.162154 0.022796 14.65619 2.58530 11.79243 0.218905 -0.044189 0.431891 4.79825 14.47195 12.49639 -0.177728 0.043158 0.261989 6.18935 1.20215 13.48307 0.417173 0.038376 0.128109 4.44640 8.10869 11.28351 -0.040464 -0.122697 0.013999 6.03179 9.56722 12.18571 -0.186474 -0.069729 -0.103314 6.01531 11.73444 12.38186 0.231149 0.042558 0.096099 8.21770 11.69312 12.21817 0.445687 -0.275533 -0.207640 14.65119 16.83667 15.01246 -0.272040 -0.078439 0.047132 16.85071 5.70749 1.48656 0.409931 0.182262 0.175798 13.40207 17.04581 6.28269 0.010429 0.070564 0.123056 15.39582 9.26301 12.03809 -0.136429 -0.216764 -0.583943 12.93049 11.25747 16.23636 -0.111270 0.155293 -0.071251 9.19846 1.42405 0.05814 0.450766 -0.139683 -0.358593 11.77445 15.61889 11.89721 -0.110783 0.382143 0.312263 4.21533 14.62628 1.23902 0.441316 0.177348 0.127864 10.05903 5.36468 10.76428 0.044211 0.064126 0.089605 2.17311 10.48819 16.95947 0.098532 -0.279098 -0.158026 8.39586 12.68987 1.23437 -0.014407 -0.187731 0.126695 5.78365 1.22581 10.71401 -0.207818 0.362666 0.104476 ----------------------------------------------------------------------------------- total drift: -0.022465 0.087099 -0.025367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3198.0127979440 eV energy without entropy= -3197.9032731902 energy(sigma->0) = -3197.97628969 d Force = 0.3482372E+00[-0.221E-01, 0.719E+00] d Energy = 0.3466565E+00 0.158E-02 d Force = 0.2018759E+03[ 0.201E+03, 0.203E+03] d Ewald = 0.2018749E+03 0.104E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6904297E+00 (-0.2160843E+02) number of electron 1496.0000069 magnetization augmentation part 61.3197909 magnetization free energy = -0.319870322566E+04 energy without entropy= -0.319859049027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4182948E+00 (-0.5094259E+00) number of electron 1496.0000070 magnetization augmentation part 61.3142192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 0.7884 free energy = -0.319912152043E+04 energy without entropy= -0.319901276202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.6731382E-01 (-0.5331410E-01) number of electron 1496.0000067 magnetization augmentation part 61.3321739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5845 0.9334 0.2356 free energy = -0.319918883425E+04 energy without entropy= -0.319915141195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1037927E+00 (-0.5015262E-01) number of electron 1496.0000071 magnetization augmentation part 61.3091363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 1.2195 0.8713 0.1686 free energy = -0.319908504159E+04 energy without entropy= -0.319897352495E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.4562365E-01 (-0.3427216E-01) number of electron 1496.0000070 magnetization augmentation part 61.3056542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 1.8597 0.9488 0.2113 0.1527 free energy = -0.319913066524E+04 energy without entropy= -0.319906618966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 6) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.4338130E-01 (-0.3594122E-01) number of electron 1496.0000069 magnetization augmentation part 61.3202815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7564 2.1174 0.9641 0.3732 0.1804 0.1468 free energy = -0.319908728394E+04 energy without entropy= -0.319900333341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 7) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1039040E-01 (-0.9898459E-02) number of electron 1496.0000069 magnetization augmentation part 61.3020697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 2.2028 0.9457 0.5339 0.2429 0.1759 0.1457 free energy = -0.319907689355E+04 energy without entropy= -0.319895486964E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 8) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2048843E-02 (-0.3052247E-02) number of electron 1496.0000070 magnetization augmentation part 61.3094409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 2.2513 0.8590 0.8590 0.3307 0.1949 0.1454 0.1673 free energy = -0.319907484471E+04 energy without entropy= -0.319895828649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4967215E-03 (-0.7422546E-03) number of electron 1496.0000069 magnetization augmentation part 61.3125267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 2.2894 1.0384 1.0384 0.4219 0.2586 0.1813 0.1443 0.1581 free energy = -0.319907434798E+04 energy without entropy= -0.319897419824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 10) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.9986385E-03 (-0.3678512E-03) number of electron 1496.0000069 magnetization augmentation part 61.3091894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6863 2.3017 1.1100 1.1100 0.5475 0.3894 0.2369 0.1793 0.1437 0.1587 free energy = -0.319907334935E+04 energy without entropy= -0.319896028126E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 11) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.2090016E-03 (-0.2336350E-03) number of electron 1496.0000070 magnetization augmentation part 61.3120874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 2.3104 1.2007 1.2007 0.7982 0.4072 0.2450 0.1831 0.1432 0.1615 0.1615 free energy = -0.319907355835E+04 energy without entropy= -0.319896015260E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 12) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.3065468E-03 (-0.1093335E-03) number of electron 1496.0000069 magnetization augmentation part 61.3096683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 2.3403 1.4354 1.0510 0.7060 0.7060 0.4047 0.2476 0.1820 0.1430 0.1584 0.1564 free energy = -0.319907325180E+04 energy without entropy= -0.319896162521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 13) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3990332E-04 (-0.4994838E-04) number of electron 1496.0000069 magnetization augmentation part 61.3123380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.3862 1.5472 0.9816 0.8627 0.8627 0.4091 0.2445 0.2050 0.1810 0.1430 0.1592 0.1536 free energy = -0.319907329170E+04 energy without entropy= -0.319896150192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 14) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) : 0.1704055E-04 (-0.3830388E-04) number of electron 1496.0000069 magnetization augmentation part 61.3093760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 2.5061 1.5825 1.0849 1.0849 0.9517 0.4057 0.4057 0.2443 0.1824 0.1608 0.1570 0.1432 0.1367 free energy = -0.319907327466E+04 energy without entropy= -0.319896025413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 15) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) : 0.1585376E-04 (-0.1213138E-04) number of electron 1496.0000069 magnetization augmentation part 61.3106313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.5615 1.7543 1.0860 0.9704 0.9704 0.9514 0.4106 0.3921 0.2443 0.1825 0.1597 0.1577 0.1431 0.1359 free energy = -0.319907325881E+04 energy without entropy= -0.319896152749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 16) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.6922448E-05 (-0.1408792E-05) number of electron 1496.0000069 magnetization augmentation part 61.3106313 magnetization free energy = -0.319907326573E+04 energy without entropy= -0.319896122133E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3414 2 -54.2247 3 -54.5278 4 -53.8311 5 -53.8756 6 -54.2910 7 -56.8147 8 -56.5714 9 -55.9604 10 -53.7139 11 -55.2368 12 -53.9760 13 -53.6257 14 -53.6176 15 -54.0331 16 -54.9467 17 -54.7450 18 -55.4973 19 -54.6017 20 -54.4505 21 -54.4315 22 -54.2295 23 -55.8230 24 -55.5909 25 -53.9621 26 -53.9069 27 -53.9570 28 -54.0239 29 -54.2797 30 -54.5917 31 -54.4062 32 -54.0125 33 -54.6850 34 -54.3402 35 -55.7226 36 -55.1272 37 -53.9782 38 -53.7500 39 -53.7087 40 -53.4815 41 -53.8220 42 -53.3777 43 -53.6096 44 -54.8497 45 -54.8813 46 -54.7744 47 -54.6345 48 -54.5500 49 -54.9424 50 -57.0425 51 -56.9429 52 -57.8354 53 -54.2609 54 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3.45992 6.74876 12.95800 -0.036321 -0.105729 0.092295 7.43059 8.57634 10.87860 0.024779 -0.098825 0.079562 5.30211 5.94792 13.58262 0.039689 -0.027340 0.119351 7.03775 4.16461 13.31387 0.094089 -0.113417 0.165854 9.89652 7.23443 9.70417 -0.010459 -0.087869 0.141301 9.59476 3.71525 12.08738 0.073591 -0.011352 0.087297 13.98093 5.46641 8.37430 0.098339 0.012488 0.103052 12.04014 6.67248 9.43157 0.051219 -0.036656 0.096631 10.68599 2.90410 10.97304 0.076984 -0.003811 0.044044 12.69266 1.81397 10.20004 0.022757 0.017188 0.012106 13.62036 15.71225 9.35352 0.139775 0.205258 -0.082402 12.82707 0.60348 8.61002 -0.017065 0.116265 0.097803 16.63626 2.47232 9.20090 -0.002630 -0.028904 0.068264 -0.22508 0.62623 10.78666 -0.346394 -0.017568 -0.365265 -0.60059 13.34156 7.35905 0.118851 0.177525 -0.152958 1.73572 14.67434 10.51562 -0.289455 0.085368 -0.322287 3.36625 15.58286 8.87478 -0.541759 0.287997 -0.133832 6.06074 15.22923 3.00389 -0.042218 0.042150 0.121623 6.02609 14.71090 5.29842 0.000069 -0.476754 -0.090933 2.30096 12.59849 4.75254 0.030995 -0.472881 -0.069545 2.34329 13.16541 2.35463 0.131966 0.053004 0.118694 15.37171 12.93904 9.39111 -0.083254 -0.046309 -0.115359 14.72028 13.82889 8.00141 0.110084 0.047846 0.252679 14.05535 14.08793 9.60492 0.390551 -0.068745 -0.155939 0.68393 16.69366 12.05820 0.015846 0.228848 0.039154 0.67548 14.91650 11.81562 -0.299535 0.337812 0.134979 17.14851 15.56774 13.26288 0.362617 0.392844 -0.261828 8.62129 15.16734 11.75462 -0.040561 -0.038507 0.041149 4.00049 14.79643 9.99561 0.023716 0.061098 0.343214 4.82934 12.97667 11.18054 0.150142 0.080210 0.029934 6.54872 10.71291 15.09822 0.133016 -0.056656 -0.234592 5.74113 14.26208 14.27067 -0.214152 0.264054 -0.052768 7.02912 15.18579 16.36895 0.084954 0.020357 -0.184007 7.25601 10.83820 1.06680 0.263351 0.110590 -0.013059 9.16763 14.62663 0.68866 0.139480 0.020677 0.043258 8.30550 11.42534 5.56186 -0.027227 0.087787 0.014439 7.72285 11.06042 3.21316 0.176852 0.031112 0.044509 9.33796 14.98042 2.33102 0.099044 -0.215207 0.103962 9.92326 15.28815 4.68642 -0.028724 0.030522 -0.015446 5.77463 11.21541 7.85187 0.144329 -0.189889 0.204344 8.15826 11.32084 7.39101 0.297984 -0.019449 0.009387 7.65121 15.43710 6.54646 -0.284054 -0.120416 -0.051218 5.13739 15.30954 6.95992 -0.010012 -0.526944 0.251706 0.85848 14.45723 5.60128 -0.003648 0.406439 0.077320 2.58605 11.50838 6.69061 -0.043467 -0.372405 0.111080 0.96232 10.46685 5.31562 -0.044364 -0.303211 -0.422156 0.86529 9.22582 1.63189 0.090833 -0.038337 0.174943 16.74011 10.20040 3.47923 0.098869 0.084482 0.023879 0.15938 14.11289 1.79046 -0.050791 -0.151650 -0.039454 1.36709 13.10747 -0.14653 0.035107 -0.080837 -0.025077 3.10752 0.41443 6.61677 -0.508627 0.527920 0.107983 3.25231 16.16827 5.65560 0.491520 -0.283562 -0.054372 3.88299 16.29318 7.40868 0.132927 0.262274 -0.860726 2.59419 11.84238 9.50932 0.068639 0.362950 0.097342 1.23882 12.87124 10.03425 0.655562 -0.108171 -0.424172 2.93454 13.31120 10.43967 -0.131369 -0.492634 0.207424 6.21859 3.92018 8.66838 0.112432 0.109747 -0.299958 5.53459 2.20992 10.79446 0.184845 0.059364 -0.002250 0.18142 4.33443 16.77077 0.352931 -0.224352 -0.256296 15.99133 7.30372 3.01859 0.026510 0.211951 0.621318 0.16207 12.12422 13.92497 0.099294 0.142956 0.073040 8.96124 16.67787 9.36876 -0.241262 -0.253153 0.015508 14.36148 11.43660 12.11209 0.026360 -0.032149 0.079039 16.38711 7.41068 10.90789 0.023719 0.158406 -0.002034 13.49900 5.48970 6.00129 -0.001530 0.067896 0.086407 4.56888 5.00083 4.21127 -0.162718 -0.103677 -0.176530 8.26835 2.86435 15.49661 0.198254 0.013928 0.324043 10.94433 0.00840 0.98289 0.757963 1.230254 1.053287 14.80170 15.48587 2.25929 -0.120246 -0.035932 -0.184919 16.32973 8.61330 0.26666 -0.179823 0.033017 -0.150454 6.52317 15.04876 1.11668 1.264072 -0.147299 0.495681 1.93016 15.18454 1.02459 -0.539942 0.014666 0.079368 1.46884 16.54592 10.05219 -0.207248 0.042663 -0.003793 4.81370 -0.01656 2.74792 0.409658 0.089893 -0.141985 3.50016 12.21880 16.04503 -0.609145 -1.699258 0.102811 1.79259 8.18122 0.40136 0.245233 0.351756 -0.399129 14.44149 2.99261 8.55246 -0.153347 0.080430 -0.189746 4.50567 12.61606 6.19471 -0.090144 -0.369308 0.148265 7.81617 1.44749 11.70947 -1.077419 -1.197609 -0.669479 3.86148 0.57803 9.57717 1.157532 -0.408413 0.727949 9.31723 13.64790 6.60365 -0.002137 0.105500 0.147741 16.69263 12.84876 3.96694 0.077542 -0.142854 0.121375 10.21412 6.32561 14.76337 -0.230396 0.147749 0.373473 12.00159 5.64826 12.94014 0.093115 0.046770 -0.078508 12.56454 10.35124 5.73329 -0.208841 -0.037871 0.030339 11.12429 11.09967 7.26863 -0.007659 -0.018707 -0.009339 15.23771 5.93013 12.63860 -0.034398 -0.199117 -0.077280 14.67300 2.59106 11.79283 0.212479 -0.070689 0.423577 4.79219 14.47411 12.49743 -0.114420 0.022098 0.164633 6.22617 1.22844 13.50651 0.347116 0.051131 0.104192 4.44044 8.09213 11.28784 -0.017676 -0.109509 0.023887 6.01949 9.55892 12.18994 -0.175842 -0.035027 -0.120832 6.02835 11.72807 12.38529 0.209944 0.063994 0.034246 8.23007 11.70546 12.21321 0.433905 -0.224773 -0.114200 14.65514 16.83934 15.02314 -0.240798 -0.081897 0.034953 16.85250 5.70762 1.47851 0.249105 0.203981 0.178645 13.39507 17.04670 6.28769 -0.071593 0.103429 0.123415 15.39455 9.26456 12.02986 0.032107 -0.227235 -0.278876 12.92161 11.26305 16.23132 -0.131253 0.129480 -0.014167 9.19330 1.41661 0.04484 0.477601 -0.275184 -0.263843 11.76931 15.62632 11.89350 -0.117555 0.225648 0.305404 4.21730 14.63693 1.23951 -0.008003 0.293312 -0.192107 10.06241 5.36680 10.77483 -0.014217 0.074407 0.108523 2.17093 10.47813 16.96680 0.125819 -0.348147 -0.178405 8.41164 12.68366 1.23261 -0.033870 -0.112115 -0.026490 5.78324 1.22870 10.72352 -0.079274 0.009713 0.112477 ----------------------------------------------------------------------------------- total drift: -0.057467 0.054908 -0.006832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3199.0732657313 eV energy without entropy= -3198.9612213303 energy(sigma->0) = -3199.03591760 d Force = 0.1060890E+01[ 0.805E+00, 0.132E+01] d Energy = 0.1060468E+01 0.423E-03 d Force = 0.1912317E+03[ 0.191E+03, 0.192E+03] d Ewald = 0.1912235E+03 0.815E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.060468 1 .order -1.060890 -1.316946 -0.804835 (g-gl).g = 0.892E+01 g.g = 0.860E+01 gl.gl = 0.696E+01 g(Force) = 0.860E+01 g(Stress)= 0.000E+00 ortho =-0.103E+00 gamma = 1.28307 trial = 0.15553 opt step = 0.39996 (harmonic = 0.39996) maximal distance =0.09468747 next E = -3199.706128 (d E = -1.69333) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.3360459E+00 (-0.5321345E+02) number of electron 1496.0000150 magnetization augmentation part 61.3240856 magnetization free energy = -0.319873721293E+04 energy without entropy= -0.319862267063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1135234E+01 (-0.1380464E+01) number of electron 1496.0000147 magnetization augmentation part 61.3391938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 0.7199 free energy = -0.319987244678E+04 energy without entropy= -0.319982505412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.5251167E-01 (-0.1596944E+00) number of electron 1496.0000152 magnetization augmentation part 61.3212084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5825 0.8822 0.2829 free energy = -0.319992495845E+04 energy without entropy= -0.319985505484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1629123E+00 (-0.1271939E+00) number of electron 1496.0000150 magnetization augmentation part 61.3291371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 0.8481 0.8481 0.2023 free energy = -0.319976204620E+04 energy without entropy= -0.319968808486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 5) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.4977309E-01 (-0.1234596E+00) number of electron 1496.0000149 magnetization augmentation part 61.3162247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 1.7394 0.9868 0.2386 0.1628 free energy = -0.319981181930E+04 energy without entropy= -0.319981186939E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 6) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.6479937E-01 (-0.1061569E+00) number of electron 1496.0000149 magnetization augmentation part 61.2445837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.9592 0.9692 0.2759 0.1635 0.1635 free energy = -0.319974701993E+04 energy without entropy= -0.319963195866E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 7) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3718509E-01 (-0.9533703E-01) number of electron 1496.0000151 magnetization augmentation part 61.3128848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.1427 0.9440 0.5655 0.2247 0.1818 0.1531 free energy = -0.319970983484E+04 energy without entropy= -0.319955509801E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 8) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.8751151E-02 (-0.7950278E-02) number of electron 1496.0000150 magnetization augmentation part 61.3080589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 2.1958 0.9125 0.7146 0.2437 0.1619 0.1820 0.1820 free energy = -0.319971858599E+04 energy without entropy= -0.319957414350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 9) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.6229632E-02 (-0.2851965E-02) number of electron 1496.0000150 magnetization augmentation part 61.3116509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 2.2632 1.0026 1.0026 0.4474 0.2174 0.2174 0.1526 0.1526 free energy = -0.319971235636E+04 energy without entropy= -0.319958883259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 10) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2283591E-02 (-0.7393040E-03) number of electron 1496.0000150 magnetization augmentation part 61.3139525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 2.3066 1.1723 1.1723 0.6725 0.3785 0.2115 0.2115 0.1542 0.1542 free energy = -0.319971007277E+04 energy without entropy= -0.319956289149E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.4177606E-03 (-0.7302451E-03) number of electron 1496.0000150 magnetization augmentation part 61.3149388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 2.3160 1.3386 1.0825 0.7932 0.3903 0.2161 0.2161 0.2164 0.1539 0.1539 free energy = -0.319971049053E+04 energy without entropy= -0.319957310847E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 12) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.8268778E-03 (-0.4067086E-03) number of electron 1496.0000150 magnetization augmentation part 61.3132558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6816 2.3299 1.4783 0.9794 0.9794 0.4512 0.3770 0.2162 0.2162 0.1528 0.1587 0.1587 free energy = -0.319970966365E+04 energy without entropy= -0.319956961337E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3488654E-03 (-0.1786945E-03) number of electron 1496.0000150 magnetization augmentation part 61.3136741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7054 2.4144 1.5748 0.9867 0.9867 0.8887 0.3956 0.3308 0.2125 0.2125 0.1570 0.1570 0.1487 free energy = -0.319970931478E+04 energy without entropy= -0.319956969217E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 14) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3224513E-03 (-0.6758156E-04) number of electron 1496.0000150 magnetization augmentation part 61.3147613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 2.4633 1.6305 1.0147 1.0147 0.9833 0.4224 0.3473 0.2118 0.2118 0.1923 0.1557 0.1557 0.1477 free energy = -0.319970899233E+04 energy without entropy= -0.319957668848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 15) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.3363120E-03 (-0.1820829E-04) number of electron 1496.0000150 magnetization augmentation part 61.3143186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 2.4674 1.5715 1.0960 0.9325 0.9325 0.6918 0.4191 0.3347 0.2619 0.2144 0.2144 0.1569 0.1569 0.1482 free energy = -0.319970865602E+04 energy without entropy= -0.319957760913E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 16) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) : 0.4356816E-03 (-0.3499670E-05) number of electron 1496.0000150 magnetization augmentation part 61.3149238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 2.4608 1.5413 1.1075 0.9274 0.9274 0.6326 0.4305 0.3239 0.3239 0.2129 0.2129 0.1570 0.1570 0.1482 0.1205 free energy = -0.319970822034E+04 energy without entropy= -0.319958140829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 17) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) : 0.1644772E-04 (-0.2340739E-05) number of electron 1496.0000150 magnetization augmentation part 61.3149285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 2.4638 1.5268 1.1312 0.9005 0.9005 0.6379 0.6379 0.5442 0.4132 0.3391 0.2265 0.2182 0.2182 0.1568 0.1568 0.1482 free energy = -0.319970820389E+04 energy without entropy= -0.319958109868E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 18) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) : 0.1620278E-03 (-0.1111017E-05) number of electron 1496.0000150 magnetization augmentation part 61.3150955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 2.4880 1.8013 1.5380 1.2738 1.2738 1.2261 0.8973 0.8973 0.4211 0.3583 0.3381 0.2188 0.2188 0.2176 0.1568 0.1568 0.1482 free energy = -0.319970804186E+04 energy without entropy= -0.319958256373E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 19) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.5162670E-03 (-0.6506057E-05) number of electron 1496.0000150 magnetization augmentation part 61.3146536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 3.3727 2.6314 1.8831 1.3201 1.3201 1.2058 0.9060 0.8563 0.8563 0.4257 0.3626 0.3390 0.2187 0.2187 0.2171 0.1568 0.1568 0.1482 free energy = -0.319970855813E+04 energy without entropy= -0.319957751461E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 20) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1257050E-02 ( 0.1009316E-03) number of electron 1496.0000150 magnetization augmentation part 61.3134744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 3.5539 2.5675 1.7359 1.2862 1.2862 1.2404 0.8672 0.8672 0.8537 0.4413 0.3987 0.3371 0.3196 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 free energy = -0.319970981518E+04 energy without entropy= -0.319956399116E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 21) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.3296037E-03 (-0.2694252E-04) number of electron 1496.0000150 magnetization augmentation part 61.3133260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 3.3722 2.5733 1.7662 1.3323 1.3323 1.2216 0.8755 0.8755 0.8567 0.4808 0.4173 0.3460 0.3403 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 0.3016 free energy = -0.319971014478E+04 energy without entropy= -0.319956261288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 22) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) : 0.7140140E-04 ( 0.4846668E-05) number of electron 1496.0000150 magnetization augmentation part 61.3135046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 2.7435 2.5748 1.3619 1.7753 1.4023 1.4023 1.2172 0.8997 0.8997 0.8655 0.5353 0.4142 0.3766 0.3766 0.3382 0.2187 0.2187 0.2171 0.1568 0.1568 0.1482 free energy = -0.319971007338E+04 energy without entropy= -0.319956430378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 23) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) : 0.3094815E-03 ( 0.3338448E-04) number of electron 1496.0000150 magnetization augmentation part 61.3139362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 4.0110 2.5707 1.3546 1.3546 1.7534 1.2602 1.2602 1.2626 0.8946 0.8946 0.7866 0.7866 0.4656 0.4222 0.3574 0.3388 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 free energy = -0.319970976390E+04 energy without entropy= -0.319956825224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 24) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.2539269E-03 ( 0.5299821E-04) number of electron 1496.0000150 magnetization augmentation part 61.3132879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 4.8647 2.5757 1.8196 1.8196 1.7898 1.2552 1.2552 1.2629 0.8806 0.8806 0.8261 0.6555 0.6555 0.4509 0.4187 0.3559 0.3388 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 free energy = -0.319971001783E+04 energy without entropy= -0.319956374435E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 25) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4084516E-03 ( 0.7873825E-04) number of electron 1496.0000150 magnetization augmentation part 61.3129189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 5.7583 2.6330 2.0408 2.0408 1.9629 1.4001 1.2727 1.2727 1.0820 0.9206 0.9206 0.8052 0.8052 0.5494 0.4664 0.4210 0.3566 0.3388 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 free energy = -0.319971042628E+04 energy without entropy= -0.319955720928E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 26) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.8280660E-03 (-0.1878507E-04) number of electron 1496.0000150 magnetization augmentation part 61.3139994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 5.8730 2.6326 2.0569 2.0569 1.9610 1.3776 1.2813 1.2813 1.1066 0.9238 0.9238 0.8128 0.8128 0.4860 0.4860 0.4211 0.3567 0.3388 0.2187 0.2187 0.2172 0.1568 0.1568 0.1482 0.1324 free energy = -0.319971125434E+04 energy without entropy= -0.319955091346E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 27) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2755053E-04 (-0.2281411E-04) number of electron 1496.0000150 magnetization augmentation part 61.3138694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 5.8956 2.6394 2.0582 2.0582 1.9792 1.2673 1.2673 1.3351 1.1243 0.9365 0.9365 0.8130 0.8130 0.4712 0.4712 0.4212 0.3568 0.3388 0.1482 0.1568 0.1568 0.2187 0.2187 0.2172 0.0653 0.2137 free energy = -0.319971128190E+04 energy without entropy= -0.319955147307E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 28) --------------------------------------- eigenvalue-minimisations : 1476 total energy-change (2. order) :-0.7853101E-05 (-0.5865208E-06) number of electron 1496.0000150 magnetization augmentation part 61.3138694 magnetization free energy = -0.319971128975E+04 energy without entropy= -0.319955148971E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3667 2 -54.2449 3 -54.5550 4 -53.8722 5 -53.9177 6 -54.3219 7 -56.7895 8 -56.5533 9 -55.9476 10 -53.6888 11 -55.2305 12 -53.9636 13 -53.6151 14 -53.5888 15 -54.0031 16 -54.9180 17 -54.6930 18 -55.4751 19 -54.5736 20 -54.4334 21 -54.4078 22 -54.2226 23 -55.8190 24 -55.6042 25 -53.9716 26 -53.9160 27 -53.9625 28 -54.0266 29 -54.2724 30 -54.5968 31 -54.4099 32 -54.0149 33 -54.6918 34 -54.3283 35 -55.7376 36 -55.1403 37 -53.9900 38 -53.7638 39 -53.7168 40 -53.5090 41 -53.8191 42 -53.3965 43 -53.6267 44 -54.8308 45 -54.8678 46 -54.7667 47 -54.6370 48 -54.5494 49 -54.9384 50 -57.0297 51 -57.0477 52 -57.8253 53 -54.2465 54 -53.9023 55 -54.1551 56 -53.7780 57 -53.4993 58 -53.9752 59 -54.7708 60 -54.6414 61 -55.4346 62 -54.3725 63 -54.1968 64 -54.4410 65 -54.2671 66 -55.6628 67 -55.3072 68 -53.8818 69 -53.9334 70 -53.9141 71 -53.8985 72 -54.0541 73 -54.1553 74 -53.5577 75 -52.9647 76 -53.0409 77 -52.9171 78 -54.9599 79 -55.1542 80 -53.7414 81 -53.6284 82 -53.8152 83 -53.6140 84 -53.3837 85 -53.4700 86 -54.8935 87 -54.3950 88 -54.1688 89 -53.3865 90 -54.7682 91 -54.1850 92 -54.2126 93 -56.7698 94 -57.1415 95 -56.2700 96 -54.6646 97 -54.0594 98 -53.9895 99 -54.2104 100 -54.5942 101 -54.3114 102 -54.5411 103 -55.0662 104 -55.4118 105 -54.3430 106 -54.1181 107 -54.4403 108 -54.2826 109 -55.7565 110 -55.9934 111 -54.7162 112 -55.2674 113 -54.3582 114 -54.3349 115 -55.0702 116 -54.5612 117 -53.9934 118 -54.1741 119 -53.6504 120 -54.1028 121 -54.4384 122 -54.5735 123 -53.2914 124 -53.4884 125 -53.3847 126 -53.7017 127 -53.2940 128 -53.3473 129 -54.9945 130 -54.8714 131 -54.7046 132 -54.5814 133 -54.7191 134 -54.6539 135 -54.7831 136 -56.8995 137 -57.0962 138 -55.9756 139 -54.5634 140 -54.1628 141 -54.3128 142 -54.8239 143 -53.9401 144 -54.2218 145 -54.8892 146 -54.6421 147 -55.3959 148 -54.2000 149 -54.2707 150 -53.9401 151 -53.8536 152 -54.6447 153 -55.2903 154 -53.9184 155 -53.7100 156 -53.8511 157 -53.6658 158 -54.0458 159 -54.0178 160 -53.8474 161 -53.2666 162 -53.2816 163 -53.0644 164 -55.2204 165 -55.6500 166 -54.3742 167 -54.2078 168 -54.4076 169 -54.4941 170 -52.9589 171 -53.2225 172 -55.4934 173 -54.4094 174 -54.5384 175 -54.3012 176 -54.1872 177 -54.1914 178 -54.3956 179 -56.7265 180 -56.6073 181 -57.2301 182 -53.6072 183 -53.4712 184 -53.4420 185 -53.2853 186 -53.2370 187 -53.2885 188 -54.0318 189 -53.8465 190 -54.7497 191 -54.0219 192 -53.8085 193 -53.7980 194 -53.7091 195 -55.2027 196 -55.2347 197 -54.3607 198 -54.1582 199 -53.8464 200 -54.3533 201 -55.0815 202 -54.4239 203 -54.2972 204 -54.2778 205 -54.9280 206 -53.4821 207 -54.2379 208 -55.7831 209 -54.1700 210 -53.9923 211 -53.9734 212 -53.9560 213 -53.4404 214 -53.4901 215 -55.0715 216 -53.3222 217 -54.5965 218 -54.8240 219 -54.1343 220 -55.7721 221 -55.3523 222 -56.2110 223 -55.3336 224 -58.0763 225 -54.3939 226 -54.2462 227 -54.0979 228 -54.2773 229 -54.0785 230 -53.7310 231 -54.8106 232 -54.4154 233 -55.2732 234 -54.2362 235 -54.0884 236 -54.2501 237 -54.2328 238 -55.4764 239 -55.5360 240 -54.4372 241 -54.8112 242 -54.8738 243 -54.9266 244 -56.2920 245 -53.8141 246 -54.3899 247 -54.3308 248 -54.4867 249 -54.0889 250 -54.7031 251 -55.1675 252 -53.8416 253 -53.5579 254 -53.8450 255 -53.8832 256 -52.8611 257 -53.1702 258 -54.9607 259 -37.5490 260 -37.4502 261 -35.8452 262 -37.3996 263 -36.8719 264 -37.0841 265 -38.1558 266 -37.9717 267 -37.7598 268 -37.9010 269 -37.8325 270 -37.6297 271 -37.3606 272 -37.1429 273 -37.5135 274 -37.2996 275 -37.4455 276 -37.1252 277 -37.1842 278 -37.0200 279 -37.5400 280 -37.1130 281 -36.7125 282 -37.3662 283 -37.3186 284 -37.3401 285 -36.9091 286 -37.4414 287 -36.8957 288 -37.8981 289 -37.7659 290 -37.4601 291 -37.0043 292 -37.0960 293 -36.6397 294 -37.9824 295 -38.1267 296 -37.6405 297 -37.7485 298 -37.7881 299 -37.6019 300 -37.3063 301 -37.2610 302 -37.4330 303 -37.2884 304 -36.7702 305 -36.8299 306 -36.7473 307 -36.7054 308 -36.9357 309 -37.2336 310 -36.7531 311 -36.8181 312 -36.6464 313 -36.7626 314 -36.9283 315 -36.9083 316 -36.8603 317 -34.7971 318 -37.1710 319 -37.6128 320 -37.1091 321 -37.2594 322 -37.5506 323 -37.9879 324 -38.2663 325 -37.3133 326 -37.5774 327 -37.8540 328 -37.6744 329 -38.9055 330 -37.9963 331 -37.8037 332 -37.8434 333 -37.3023 334 -37.2243 335 -37.3211 336 -37.1863 337 -36.7492 338 -36.8637 339 -36.8314 340 -36.7078 341 -36.9589 342 -36.8466 343 -36.6919 344 -36.6712 345 -36.8967 346 -37.8980 347 -37.9869 348 -37.6280 349 -37.1295 350 -37.4271 351 -37.5430 352 -37.9614 353 -38.2580 354 -37.5332 355 -37.6701 356 -37.3771 357 -37.1224 358 -37.6298 359 -37.0680 360 -36.8949 361 -36.8556 362 -37.0057 363 -37.1472 364 -36.9440 365 -37.2219 366 -37.6742 367 -37.8774 368 -37.8533 369 -36.4323 370 -36.4635 371 -36.4669 372 -36.7487 373 -36.5023 374 -36.8862 375 -37.5300 376 -37.5102 377 -37.4275 378 -36.9567 379 -36.8239 380 -36.5151 381 -37.5277 382 -37.4531 383 -37.3921 384 -37.4999 385 -37.5491 386 -37.5228 387 -37.4280 388 -37.7370 389 -37.1486 390 -37.4861 391 -37.2258 392 -37.4333 393 -36.7516 394 -37.2967 395 -37.8429 396 -37.6807 397 -37.1797 398 -36.9618 399 -36.9732 400 -37.1638 401 -37.0751 402 -37.1200 403 -37.0671 404 -37.5934 405 -37.6533 406 -37.4981 407 -37.3715 408 -37.2840 409 -37.6021 410 -37.8436 411 -37.8823 412 -37.7156 413 -37.7020 414 -37.6294 415 -37.6645 416 -38.3693 417 -38.0581 418 -37.7840 419 -37.8167 420 -37.2437 421 -37.5395 422 -37.4445 423 -36.5196 424 -37.2451 425 -37.0525 426 -37.1795 427 -36.5401 428 -36.5273 429 -36.6992 430 -37.0627 431 -36.9018 432 -37.0012 433 -36.9881 434 -39.4172 435 -75.3906 436 -75.2439 437 -76.8182 438 -76.2273 439 -75.7912 440 -76.0183 441 -76.9454 442 -76.9148 443 -75.8166 444 -77.0206 445 -77.1704 446 -73.7520 447 -75.6525 448 -75.7244 449 -75.8589 450 -77.3772 451 -75.2137 452 -75.5290 453 -76.7487 454 -78.4725 455 -74.6996 456 -73.8978 457 -76.8593 458 -77.6573 459 -74.7932 460 -80.2635 461 -80.8416 462 -80.9802 463 -80.4677 464 -78.9531 465 -80.5004 466 -80.9792 467 -80.3519 468 -80.9966 469 -81.4099 470 -81.1518 471 -70.7360 472 -69.8275 473 -70.8611 474 -70.3854 475 -70.9212 476 -70.6027 477 -70.8407 478 -70.6528 479 -70.2146 480 -70.2525 481 -70.6770 482 -69.3621 E-fermi : 1.1272 XC(G=0): -7.6108 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.8749 2.00000 2 -26.2226 2.00000 3 -26.1868 2.00000 4 -25.6254 2.00000 5 -25.2810 2.00000 6 -25.1679 2.00000 7 -24.9912 2.00000 8 -24.9702 2.00000 9 -24.7849 2.00000 10 -24.5859 2.00000 11 -24.1183 2.00000 12 -22.9330 2.00000 13 -22.8785 2.00000 14 -22.8784 2.00000 15 -22.5480 2.00000 16 -22.5347 2.00000 17 -22.5261 2.00000 18 -22.4617 2.00000 19 -22.4353 2.00000 20 -22.3247 2.00000 21 -22.2085 2.00000 22 -22.1844 2.00000 23 -22.0695 2.00000 24 -21.9969 2.00000 25 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2.00000 172 -12.1617 2.00000 173 -12.1320 2.00000 174 -12.1125 2.00000 175 -12.0918 2.00000 176 -12.0793 2.00000 177 -12.0298 2.00000 178 -11.9689 2.00000 179 -11.8951 2.00000 180 -11.8513 2.00000 181 -11.8212 2.00000 182 -11.8082 2.00000 183 -11.7879 2.00000 184 -11.7249 2.00000 185 -11.7123 2.00000 186 -11.6374 2.00000 187 -11.6075 2.00000 188 -11.5249 2.00000 189 -11.4344 2.00000 190 -11.4095 2.00000 191 -11.3602 2.00000 192 -11.3425 2.00000 193 -11.3072 2.00000 194 -11.2992 2.00000 195 -11.2679 2.00000 196 -11.2000 2.00000 197 -11.1129 2.00000 198 -11.1076 2.00000 199 -11.0740 2.00000 200 -11.0610 2.00000 201 -11.0064 2.00000 202 -10.9238 2.00000 203 -10.9007 2.00000 204 -10.8738 2.00000 205 -10.8643 2.00000 206 -10.8601 2.00000 207 -10.8324 2.00000 208 -10.7963 2.00000 209 -10.7708 2.00000 210 -10.7571 2.00000 211 -10.6680 2.00000 212 -10.6583 2.00000 213 -10.6157 2.00000 214 -10.5784 2.00000 215 -10.4914 2.00000 216 -10.4815 2.00000 217 -10.4602 2.00000 218 -10.4112 2.00000 219 -10.3719 2.00000 220 -10.3683 2.00000 221 -10.3191 2.00000 222 -10.2975 2.00000 223 -10.2705 2.00000 224 -10.2438 2.00000 225 -10.2157 2.00000 226 -10.1913 2.00000 227 -10.1679 2.00000 228 -10.1195 2.00000 229 -10.1026 2.00000 230 -10.0645 2.00000 231 -10.0490 2.00000 232 -10.0214 2.00000 233 -9.9990 2.00000 234 -9.9753 2.00000 235 -9.9602 2.00000 236 -9.9245 2.00000 237 -9.9175 2.00000 238 -9.8827 2.00000 239 -9.8434 2.00000 240 -9.8200 2.00000 241 -9.7674 2.00000 242 -9.7484 2.00000 243 -9.7277 2.00000 244 -9.7068 2.00000 245 -9.6538 2.00000 246 -9.6077 2.00000 247 -9.5984 2.00000 248 -9.5401 2.00000 249 -9.5319 2.00000 250 -9.5123 2.00000 251 -9.4902 2.00000 252 -9.4657 2.00000 253 -9.4391 2.00000 254 -9.4209 2.00000 255 -9.3797 2.00000 256 -9.3764 2.00000 257 -9.3627 2.00000 258 -9.3433 2.00000 259 -9.2670 2.00000 260 -9.2469 2.00000 261 -9.2270 2.00000 262 -9.1972 2.00000 263 -9.1694 2.00000 264 -9.1507 2.00000 265 -9.1211 2.00000 266 -9.0889 2.00000 267 -9.0560 2.00000 268 -8.9923 2.00000 269 -8.9660 2.00000 270 -8.9567 2.00000 271 -8.9345 2.00000 272 -8.9155 2.00000 273 -8.9114 2.00000 274 -8.8642 2.00000 275 -8.8468 2.00000 276 -8.8149 2.00000 277 -8.7929 2.00000 278 -8.7466 2.00000 279 -8.7242 2.00000 280 -8.7054 2.00000 281 -8.6687 2.00000 282 -8.6244 2.00000 283 -8.5930 2.00000 284 -8.5728 2.00000 285 -8.5301 2.00000 286 -8.5170 2.00000 287 -8.4659 2.00000 288 -8.4514 2.00000 289 -8.3868 2.00000 290 -8.3614 2.00000 291 -8.3321 2.00000 292 -8.3240 2.00000 293 -8.3101 2.00000 294 -8.2980 2.00000 295 -8.2559 2.00000 296 -8.2475 2.00000 297 -8.2409 2.00000 298 -8.2119 2.00000 299 -8.1757 2.00000 300 -8.1436 2.00000 301 -8.1261 2.00000 302 -8.0874 2.00000 303 -8.0832 2.00000 304 -8.0697 2.00000 305 -8.0453 2.00000 306 -8.0253 2.00000 307 -7.9399 2.00000 308 -7.9250 2.00000 309 -7.9081 2.00000 310 -7.8853 2.00000 311 -7.8476 2.00000 312 -7.8135 2.00000 313 -7.8036 2.00000 314 -7.7746 2.00000 315 -7.7545 2.00000 316 -7.7007 2.00000 317 -7.6764 2.00000 318 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0.030785 -0.034141 0.134798 7.04035 4.16248 13.33567 0.096507 -0.231861 0.223445 9.88274 7.23113 9.71187 0.029124 -0.043209 0.101583 9.60719 3.72145 12.11114 0.092283 -0.091719 0.097594 13.99417 5.47007 8.39970 0.095507 0.008280 0.095097 12.05262 6.67873 9.44788 0.050479 -0.088525 0.106883 10.68573 2.91223 10.97617 0.010001 -0.060615 0.096786 12.68732 1.81490 10.20448 0.033522 -0.072689 0.030101 13.62240 15.70845 9.36576 0.265662 0.342835 -0.101402 12.82967 0.60090 8.62193 -0.077047 0.136606 0.089189 16.64313 2.46758 9.21461 -0.044057 -0.020056 0.076604 -0.21647 0.62120 10.79948 -0.368628 -0.071029 -0.468241 -0.61297 13.36387 7.35890 0.191529 0.157786 -0.235946 1.74752 14.67521 10.51395 -0.326041 0.075494 -0.410985 3.39107 15.57497 8.86808 -1.070519 0.144176 -0.238448 6.05914 15.23308 2.99674 -0.027177 0.063766 0.063153 6.06999 14.65990 5.28430 -0.117962 -0.485741 -0.168153 2.34240 12.54912 4.74278 -0.097195 -0.523498 -0.065537 2.34572 13.16998 2.35514 0.152397 0.045106 0.178714 15.37383 12.94919 9.37720 0.023119 -0.175919 -0.078462 14.73207 13.84443 7.99643 0.097411 0.046439 0.061032 14.07186 14.09271 9.58794 0.228751 -0.023375 -0.030165 0.68198 16.71719 12.04408 -0.139093 0.062210 0.027303 0.69077 14.94394 11.81716 -0.185580 0.098312 0.078169 0.02262 15.60087 13.28103 0.362630 0.350336 -0.390535 8.62813 15.17246 11.74195 -0.091080 -0.025527 0.078047 4.01042 14.78441 10.01517 -0.359843 0.065629 0.204111 4.83021 12.97858 11.19563 0.169365 -0.027646 -0.013840 6.56289 10.72029 15.08966 0.160642 -0.045432 -0.278733 5.72470 14.28331 14.28075 0.182765 0.122365 -0.012756 7.00594 15.16325 16.39674 0.003381 0.259002 -0.049736 7.27505 10.83021 1.05347 0.278894 0.117730 0.014635 9.19689 14.62107 0.68526 0.081437 -0.063250 -0.001274 8.32106 11.43510 5.56431 -0.046005 0.082456 0.021887 7.73973 11.05494 3.21472 0.158650 -0.000008 0.027485 9.35952 14.97328 2.31566 0.072254 -0.293775 0.188668 9.93291 15.29304 4.67287 -0.020033 0.059827 0.000071 5.79415 11.21196 7.86669 0.140150 -0.292066 0.220405 8.17641 11.32738 7.41038 0.293570 0.037367 -0.013024 7.64085 15.44203 6.54734 -0.278267 -0.052302 -0.160981 5.12925 15.29842 6.94825 0.078069 -0.742314 0.359201 0.88352 14.45765 5.59761 -0.059600 0.449995 0.040656 2.58844 11.50632 6.74005 -0.362279 -0.237024 0.006757 0.97470 10.47368 5.32094 -0.031949 -0.384599 -0.451984 0.86597 9.21097 1.64751 0.071474 0.012482 0.211796 16.75026 10.18711 3.50027 0.104561 0.138093 -0.013449 0.13535 14.09514 1.78305 -0.044337 -0.075448 -0.030331 1.35425 13.08565 -0.14458 0.092705 0.012819 -0.151290 3.11202 0.39625 6.59624 -0.594668 0.721370 0.037059 3.23679 16.14940 5.64393 0.692506 -0.337568 -0.286060 3.88964 16.31396 7.39406 0.463827 0.045558 -0.641861 2.61601 11.84260 9.49414 0.069035 0.179666 0.096671 1.25301 12.84526 10.01580 0.101595 -0.086795 -0.241789 2.92695 13.30349 10.43516 -0.159490 -0.500934 0.175207 6.23322 3.91987 8.63112 0.124415 0.105094 -0.301850 5.53390 2.20897 10.80583 0.133696 0.283333 0.002291 0.19118 4.35066 16.75414 0.016372 0.122691 -0.148488 15.97171 7.27638 3.02313 0.096536 -0.076198 0.439967 0.16894 12.12283 13.92245 0.098697 0.205937 0.108349 8.95982 16.67556 9.36210 -0.072121 -0.219563 0.088380 14.35176 11.42969 12.10052 -0.038925 0.326806 0.328764 16.40207 7.44984 10.88815 2.358820 -2.370123 -0.035741 13.49600 5.49158 6.01231 -0.036428 0.076908 0.099393 4.57569 5.00084 4.19537 -0.316347 -0.152695 -0.213157 8.25854 2.86572 15.50304 -0.205819 0.288939 -0.037171 10.98802 -0.02822 0.91370 0.398139 1.424544 1.576037 14.81231 15.49922 2.22872 -0.093028 -0.068164 -0.019894 16.34381 8.61150 0.25736 -0.197227 -0.016969 0.101392 6.53513 15.04148 1.10782 -1.514485 0.364316 -0.394489 1.90221 15.17025 1.00526 2.309937 0.085397 -0.972021 1.46835 16.53672 10.03870 -0.157917 0.505402 0.307303 4.81328 -0.02351 2.75581 0.330457 0.329400 -0.005184 3.48644 12.21139 16.03559 -0.819975 -2.477427 0.147320 1.79856 8.17461 0.41015 -0.267969 -0.914222 0.843076 14.44770 2.99749 8.56577 -0.177505 0.057952 -0.179672 4.53608 12.59514 6.18801 -0.243221 -0.621653 0.070465 7.83057 1.44064 11.68487 -0.675078 -0.985819 -0.382724 3.86859 0.57835 9.57884 1.421792 -0.537866 0.943297 9.32026 13.66537 6.59894 -0.113942 0.081890 0.159786 16.69007 12.83862 3.97044 -0.022553 -0.063248 -0.102674 10.18766 6.34269 14.80165 -0.275891 0.252174 0.302519 11.98862 5.64598 12.97115 -0.000145 0.168566 -0.130707 12.54396 10.35603 5.73063 -0.201206 -0.047646 0.009849 11.11352 11.10740 7.27085 -0.015842 -0.023418 0.005462 15.22030 5.95045 12.62423 0.085128 -0.272792 -0.230619 14.69942 2.60011 11.79346 0.197467 -0.103433 0.414504 4.78267 14.47751 12.49908 -0.019161 -0.007686 0.022561 6.28404 1.26975 13.54335 0.240122 0.036906 0.046516 4.43108 8.06610 11.29463 0.029127 -0.074689 0.048031 6.00015 9.54589 12.19657 -0.160823 0.013598 -0.150104 6.04885 11.71806 12.39069 0.180429 0.098290 -0.065532 8.24951 11.72485 12.20542 0.413220 -0.148493 0.030477 14.66134 16.84353 15.03991 -0.190482 -0.083301 0.016246 16.85531 5.70784 1.46585 -0.015655 0.239536 0.182184 13.38408 17.04808 6.29554 -0.197118 0.158909 0.124847 15.39254 9.26701 12.01693 0.288583 -0.239038 0.204000 12.90765 11.27182 16.22339 -0.166187 0.091644 0.075163 9.18520 1.40490 0.02393 0.433749 -0.402354 -0.152428 11.76124 15.63798 11.88767 -0.112610 -0.027434 0.289444 4.22039 14.65366 1.24028 -0.783560 0.404432 -0.661246 10.06772 5.37014 10.79141 -0.108201 0.097270 0.136280 2.16749 10.46232 16.97832 0.170100 -0.449400 -0.213012 8.43643 12.67390 1.22985 -0.068894 0.009813 -0.270642 5.78259 1.23324 10.73848 0.120776 -0.549906 0.127282 ----------------------------------------------------------------------------------- total drift: 0.002750 0.073395 -0.018624 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3199.7112897485 eV energy without entropy= -3199.5514897103 energy(sigma->0) = -3199.65802307 d Force = 0.6309734E+00[-0.293E-02, 0.126E+01] d Energy = 0.6380240E+00-0.705E-02 d Force = 0.2991139E+03[ 0.298E+03, 0.300E+03] d Ewald = 0.2990830E+03 0.309E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7380954E+00 (-0.3268459E+02) number of electron 1496.0000238 magnetization augmentation part 61.3449239 magnetization free energy = -0.320044937733E+04 energy without entropy= -0.320025196824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.8597716E+00 (-0.1140308E+01) number of electron 1496.0000235 magnetization augmentation part 61.3647360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5218 0.5218 free energy = -0.320130914895E+04 energy without entropy= -0.320127551341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1400519E+00 (-0.2532309E+00) number of electron 1496.0000235 magnetization augmentation part 61.3355226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4775 0.7039 0.2510 free energy = -0.320116909708E+04 energy without entropy= -0.320109460513E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1616606E+00 (-0.9401739E-01) number of electron 1496.0000237 magnetization augmentation part 61.3280672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5339 0.8797 0.4977 0.2243 free energy = -0.320100743645E+04 energy without entropy= -0.320089102447E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 5) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.4325707E-01 (-0.5571318E-01) number of electron 1496.0000235 magnetization augmentation part 61.3405798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5938 1.2850 0.6462 0.2710 0.1728 free energy = -0.320105069352E+04 energy without entropy= -0.320099814702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 6) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.5574078E-01 (-0.2022009E-01) number of electron 1496.0000234 magnetization augmentation part 61.3338372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6266 1.6343 0.7345 0.3567 0.2530 0.1543 free energy = -0.320099495274E+04 energy without entropy= -0.320091125259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 7) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.5075226E-02 (-0.5342915E-01) number of electron 1496.0000238 magnetization augmentation part 61.3214107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.1614 0.9118 0.5223 0.2828 0.1734 0.1404 free energy = -0.320100002797E+04 energy without entropy= -0.320090718832E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 8) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1624750E-01 (-0.1821857E-01) number of electron 1496.0000237 magnetization augmentation part 61.2701419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 2.1787 0.9342 0.5580 0.2808 0.1710 0.1384 0.0983 free energy = -0.320098378047E+04 energy without entropy= -0.320082996393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 9) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.1766194E-01 (-0.1378248E-01) number of electron 1496.0000236 magnetization augmentation part 61.3357697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 2.2166 0.8516 0.6974 0.3683 0.2790 0.1713 0.1399 0.0864 free energy = -0.320096611853E+04 energy without entropy= -0.320084854518E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 10) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.6231212E-02 (-0.1572100E-02) number of electron 1496.0000236 magnetization augmentation part 61.3296663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.2539 1.0510 1.0510 0.5027 0.2823 0.1712 0.1612 0.1373 0.0924 free energy = -0.320097234975E+04 energy without entropy= -0.320087281577E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1543091E-02 (-0.7427604E-03) number of electron 1496.0000236 magnetization augmentation part 61.3311890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6412 2.2822 1.1242 0.9790 0.7511 0.4229 0.2850 0.1691 0.1691 0.1370 0.0919 free energy = -0.320097080665E+04 energy without entropy= -0.320086914737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 12) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.4684410E-03 (-0.2381487E-03) number of electron 1496.0000236 magnetization augmentation part 61.3260394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6235 2.2991 1.2336 0.8564 0.8564 0.4772 0.2849 0.2849 0.1683 0.1683 0.1368 0.0919 free energy = -0.320097033821E+04 energy without entropy= -0.320085973147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 13) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6211729E-04 (-0.1284448E-03) number of electron 1496.0000236 magnetization augmentation part 61.3265478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6795 2.4101 1.5872 1.0578 0.8278 0.8278 0.4215 0.2857 0.0919 0.1368 0.1681 0.1681 0.1710 free energy = -0.320097027610E+04 energy without entropy= -0.320086269613E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1450417E-04 (-0.7188066E-04) number of electron 1496.0000236 magnetization augmentation part 61.3241762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.4687 1.6987 1.0535 1.0535 0.6572 0.6572 0.3920 0.2869 0.0919 0.1368 0.1706 0.1706 0.1651 free energy = -0.320097029060E+04 energy without entropy= -0.320086500427E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 15) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7752514E-04 (-0.2451531E-04) number of electron 1496.0000236 magnetization augmentation part 61.3240374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 2.5029 1.7255 1.0741 1.0741 0.7751 0.7751 0.4310 0.3470 0.2878 0.0919 0.1368 0.1699 0.1699 0.1658 free energy = -0.320097021308E+04 energy without entropy= -0.320086137453E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 16) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) : 0.2752335E-04 (-0.9092728E-05) number of electron 1496.0000236 magnetization augmentation part 61.3254563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 2.5652 1.8061 1.1292 1.0410 1.0410 0.7158 0.7158 0.4199 0.3666 0.2873 0.0919 0.1368 0.1699 0.1699 0.1658 free energy = -0.320097018555E+04 energy without entropy= -0.320086257044E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 17) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.2408732E-04 (-0.2111033E-05) number of electron 1496.0000236 magnetization augmentation part 61.3260348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7549 2.6709 1.9749 1.2155 1.1325 1.0344 1.0344 0.6102 0.6102 0.4167 0.3577 0.2874 0.0919 0.1368 0.1699 0.1699 0.1658 free energy = -0.320097020964E+04 energy without entropy= -0.320086331603E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 18) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.1511088E-04 (-0.1165517E-05) number of electron 1496.0000236 magnetization augmentation part 61.3264106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 2.6547 2.2757 1.7320 1.1029 0.9518 0.9518 0.8240 0.6920 0.5109 0.4087 0.3620 0.2873 0.0919 0.1368 0.1699 0.1699 0.1658 free energy = -0.320097022475E+04 energy without entropy= -0.320086349536E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 19) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.7880240E-05 (-0.5851563E-06) number of electron 1496.0000236 magnetization augmentation part 61.3264106 magnetization free energy = -0.320097023263E+04 energy without entropy= -0.320086391683E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3467 2 -54.2390 3 -54.5558 4 -53.8449 5 -53.8587 6 -54.3268 7 -56.7780 8 -56.5059 9 -55.9298 10 -53.7426 11 -55.2723 12 -53.9831 13 -53.6333 14 -53.6194 15 -54.0138 16 -54.9238 17 -54.6819 18 -55.4737 19 -54.5656 20 -54.4365 21 -54.3990 22 -54.2241 23 -55.8295 24 -55.6459 25 -54.0134 26 -53.9571 27 -53.9871 28 -54.0452 29 -54.2919 30 -54.6443 31 -54.4385 32 -54.0406 33 -54.7343 34 -54.3562 35 -55.7529 36 -55.1895 37 -54.0319 38 -53.8083 39 -53.7582 40 -53.5547 41 -53.8329 42 -53.4310 43 -53.6683 44 -54.8786 45 -54.8973 46 -54.7872 47 -54.6637 48 -54.5694 49 -54.9598 50 -57.0472 51 -56.9942 52 -57.8330 53 -54.2477 54 -53.9034 55 -54.1563 56 -53.7783 57 -53.5019 58 -53.9798 59 -54.7694 60 -54.6429 61 -55.4276 62 -54.3634 63 -54.1808 64 -54.4323 65 -54.2545 66 -55.6451 67 -55.2916 68 -53.8665 69 -53.9178 70 -53.9066 71 -53.8893 72 -54.0419 73 -54.1566 74 -53.5836 75 -52.9932 76 -53.0787 77 -52.9538 78 -54.9980 79 -55.1558 80 -53.7277 81 -53.6227 82 -53.8092 83 -53.6068 84 -53.3754 85 -53.4749 86 -54.8844 87 -54.3377 88 -54.1020 89 -53.3114 90 -54.6890 91 -54.1308 92 -54.1813 93 -56.6959 94 -57.0453 95 -56.2529 96 -54.6745 97 -54.0571 98 -53.9938 99 -54.2084 100 -54.6181 101 -54.3154 102 -54.5397 103 -55.0755 104 -55.3986 105 -54.3279 106 -54.0933 107 -54.4233 108 -54.2404 109 -55.7267 110 -55.8750 111 -54.5435 112 -55.0794 113 -54.2253 114 -54.2328 115 -54.8757 116 -54.4752 117 -53.9439 118 -54.1435 119 -53.5868 120 -54.0651 121 -54.4038 122 -54.5568 123 -53.2782 124 -53.5001 125 -53.3713 126 -53.6968 127 -53.2451 128 -53.2938 129 -55.0079 130 -54.8975 131 -54.7340 132 -54.6129 133 -54.7503 134 -54.7092 135 -54.8250 136 -56.9128 137 -57.1390 138 -56.0330 139 -54.5892 140 -54.2095 141 -54.3442 142 -54.8371 143 -53.9569 144 -54.2411 145 -54.9229 146 -54.6669 147 -55.3674 148 -54.1824 149 -54.2265 150 -53.9420 151 -53.8373 152 -54.5808 153 -55.3767 154 -53.9708 155 -53.7737 156 -53.9071 157 -53.7406 158 -54.1113 159 -54.0458 160 -53.8559 161 -53.2779 162 -53.3114 163 -53.0989 164 -55.2331 165 -55.6564 166 -54.3792 167 -54.2097 168 -54.4088 169 -54.5007 170 -52.9713 171 -53.2326 172 -55.4990 173 -54.3785 174 -54.4963 175 -54.2796 176 -54.1651 177 -54.1703 178 -54.3723 179 -56.7728 180 -56.5658 181 -57.2113 182 -53.5866 183 -53.4542 184 -53.4184 185 -53.2620 186 -53.2183 187 -53.2657 188 -54.0085 189 -53.8221 190 -54.7510 191 -54.0227 192 -53.8104 193 -53.8030 194 -53.7206 195 -55.2141 196 -55.2903 197 -54.4015 198 -54.1846 199 -53.9130 200 -54.4220 201 -55.0630 202 -54.4607 203 -54.3724 204 -54.3307 205 -55.0024 206 -53.5319 207 -54.2830 208 -55.8000 209 -54.2134 210 -54.0299 211 -54.0068 212 -53.9983 213 -53.4367 214 -53.5009 215 -55.1036 216 -53.3719 217 -54.5914 218 -54.8383 219 -54.1734 220 -55.7973 221 -55.3770 222 -56.2557 223 -55.4177 224 -58.0839 225 -54.4191 226 -54.2757 227 -54.1218 228 -54.2999 229 -54.0816 230 -53.7597 231 -54.8312 232 -54.4343 233 -55.2945 234 -54.2559 235 -54.1099 236 -54.2650 237 -54.2484 238 -55.4964 239 -55.5630 240 -54.4670 241 -54.8308 242 -54.8988 243 -54.9517 244 -56.3172 245 -53.8357 246 -54.4151 247 -54.3726 248 -54.4649 249 -54.0642 250 -54.6521 251 -55.1494 252 -53.8237 253 -53.5392 254 -53.8415 255 -53.8804 256 -52.9246 257 -53.2075 258 -54.9327 259 -37.5025 260 -37.3749 261 -35.6950 262 -37.4081 263 -36.8623 264 -37.0693 265 -38.1284 266 -38.0369 267 -37.7816 268 -37.8910 269 -37.8297 270 -37.6299 271 -37.3676 272 -37.2040 273 -37.5514 274 -37.3167 275 -37.4821 276 -37.2328 277 -37.2346 278 -37.0424 279 -37.5763 280 -37.1727 281 -36.7324 282 -37.3701 283 -37.3166 284 -37.3520 285 -36.9240 286 -37.4663 287 -36.9240 288 -37.9220 289 -37.7600 290 -37.4724 291 -36.9991 292 -37.0968 293 -36.6397 294 -37.9824 295 -38.1456 296 -37.6322 297 -37.7550 298 -37.7830 299 -37.5749 300 -37.2823 301 -37.2328 302 -37.4234 303 -37.2863 304 -36.8065 305 -36.8277 306 -36.7873 307 -36.7055 308 -36.9557 309 -37.2017 310 -36.7170 311 -36.8050 312 -36.6222 313 -36.7451 314 -36.9282 315 -36.9065 316 -36.8682 317 -34.6793 318 -37.0067 319 -37.5556 320 -37.1245 321 -37.2890 322 -37.5611 323 -37.9756 324 -38.2983 325 -37.2877 326 -37.5583 327 -37.8405 328 -37.6352 329 -39.1564 330 -37.8691 331 -37.6854 332 -37.6980 333 -37.2538 334 -37.1691 335 -37.3106 336 -37.1657 337 -36.7493 338 -36.8587 339 -36.8197 340 -36.6685 341 -36.9303 342 -36.8040 343 -36.6270 344 -36.5992 345 -36.8416 346 -37.8942 347 -38.0395 348 -37.6607 349 -37.1616 350 -37.4400 351 -37.5066 352 -37.9604 353 -38.2404 354 -37.4579 355 -37.6377 356 -37.3269 357 -37.1606 358 -37.6257 359 -37.1588 360 -37.0292 361 -36.9205 362 -37.0469 363 -37.1816 364 -36.9992 365 -37.2251 366 -37.6717 367 -37.8725 368 -37.8538 369 -36.4165 370 -36.4614 371 -36.4719 372 -36.7458 373 -36.4881 374 -36.8717 375 -37.5439 376 -37.4857 377 -37.4195 378 -36.9559 379 -36.7925 380 -36.4994 381 -37.5246 382 -37.4383 383 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2.00000 31 -21.3586 2.00000 32 -21.2033 2.00000 33 -21.1468 2.00000 34 -20.8894 2.00000 35 -20.5680 2.00000 36 -20.5208 2.00000 37 -20.5038 2.00000 38 -20.4832 2.00000 39 -20.2004 2.00000 40 -20.0775 2.00000 41 -19.8337 2.00000 42 -19.7439 2.00000 43 -19.4100 2.00000 44 -19.3544 2.00000 45 -19.2407 2.00000 46 -18.8962 2.00000 47 -18.5119 2.00000 48 -18.5051 2.00000 49 -18.3500 2.00000 50 -18.1992 2.00000 51 -18.0970 2.00000 52 -17.8838 2.00000 53 -17.7908 2.00000 54 -17.7104 2.00000 55 -17.5429 2.00000 56 -17.5354 2.00000 57 -17.4112 2.00000 58 -17.3921 2.00000 59 -17.2655 2.00000 60 -17.2397 2.00000 61 -17.1585 2.00000 62 -17.1529 2.00000 63 -17.0832 2.00000 64 -17.0338 2.00000 65 -17.0072 2.00000 66 -16.9715 2.00000 67 -16.8477 2.00000 68 -16.7867 2.00000 69 -16.7552 2.00000 70 -16.7303 2.00000 71 -16.6531 2.00000 72 -16.5568 2.00000 73 -16.5315 2.00000 74 -16.5009 2.00000 75 -16.4643 2.00000 76 -16.4069 2.00000 77 -16.3751 2.00000 78 -16.3039 2.00000 79 -16.2456 2.00000 80 -16.2323 2.00000 81 -16.1076 2.00000 82 -16.0931 2.00000 83 -16.0359 2.00000 84 -15.9987 2.00000 85 -15.9855 2.00000 86 -15.9616 2.00000 87 -15.8384 2.00000 88 -15.6538 2.00000 89 -15.6365 2.00000 90 -15.5364 2.00000 91 -15.4822 2.00000 92 -15.3641 2.00000 93 -15.3463 2.00000 94 -15.3033 2.00000 95 -15.2863 2.00000 96 -15.2263 2.00000 97 -15.1945 2.00000 98 -15.1442 2.00000 99 -15.1227 2.00000 100 -15.0002 2.00000 101 -14.9663 2.00000 102 -14.9171 2.00000 103 -14.9029 2.00000 104 -14.8909 2.00000 105 -14.7998 2.00000 106 -14.7668 2.00000 107 -14.7470 2.00000 108 -14.7149 2.00000 109 -14.6887 2.00000 110 -14.6166 2.00000 111 -14.5260 2.00000 112 -14.4055 2.00000 113 -14.3887 2.00000 114 -14.3536 2.00000 115 -14.3379 2.00000 116 -14.3284 2.00000 117 -14.3037 2.00000 118 -14.2555 2.00000 119 -14.2458 2.00000 120 -14.2414 2.00000 121 -14.1874 2.00000 122 -14.1717 2.00000 123 -14.1278 2.00000 124 -14.0985 2.00000 125 -14.0669 2.00000 126 -14.0484 2.00000 127 -14.0160 2.00000 128 -13.9907 2.00000 129 -13.9589 2.00000 130 -13.8829 2.00000 131 -13.8596 2.00000 132 -13.8203 2.00000 133 -13.7833 2.00000 134 -13.7509 2.00000 135 -13.7379 2.00000 136 -13.7240 2.00000 137 -13.7137 2.00000 138 -13.6843 2.00000 139 -13.6612 2.00000 140 -13.6286 2.00000 141 -13.5900 2.00000 142 -13.5246 2.00000 143 -13.4633 2.00000 144 -13.4512 2.00000 145 -13.4430 2.00000 146 -13.4417 2.00000 147 -13.4356 2.00000 148 -13.3719 2.00000 149 -13.3417 2.00000 150 -13.3035 2.00000 151 -13.2125 2.00000 152 -13.1801 2.00000 153 -13.1461 2.00000 154 -13.0413 2.00000 155 -13.0049 2.00000 156 -12.9923 2.00000 157 -12.9699 2.00000 158 -12.9170 2.00000 159 -12.9072 2.00000 160 -12.8330 2.00000 161 -12.8216 2.00000 162 -12.6654 2.00000 163 -12.5681 2.00000 164 -12.4830 2.00000 165 -12.4598 2.00000 166 -12.4350 2.00000 167 -12.4237 2.00000 168 -12.3895 2.00000 169 -12.3636 2.00000 170 -12.2568 2.00000 171 -12.1990 2.00000 172 -12.1725 2.00000 173 -12.1613 2.00000 174 -12.1307 2.00000 175 -12.0929 2.00000 176 -12.0693 2.00000 177 -12.0203 2.00000 178 -11.9283 2.00000 179 -11.8845 2.00000 180 -11.8559 2.00000 181 -11.8328 2.00000 182 -11.8144 2.00000 183 -11.8062 2.00000 184 -11.7613 2.00000 185 -11.7358 2.00000 186 -11.6598 2.00000 187 -11.5944 2.00000 188 -11.5333 2.00000 189 -11.4471 2.00000 190 -11.4314 2.00000 191 -11.3802 2.00000 192 -11.3454 2.00000 193 -11.3022 2.00000 194 -11.2989 2.00000 195 -11.2524 2.00000 196 -11.2068 2.00000 197 -11.0997 2.00000 198 -11.0911 2.00000 199 -11.0820 2.00000 200 -11.0386 2.00000 201 -11.0127 2.00000 202 -10.9162 2.00000 203 -10.8912 2.00000 204 -10.8739 2.00000 205 -10.8633 2.00000 206 -10.8432 2.00000 207 -10.8203 2.00000 208 -10.7931 2.00000 209 -10.7750 2.00000 210 -10.7517 2.00000 211 -10.6741 2.00000 212 -10.6653 2.00000 213 -10.6173 2.00000 214 -10.5742 2.00000 215 -10.5137 2.00000 216 -10.4853 2.00000 217 -10.4702 2.00000 218 -10.4182 2.00000 219 -10.3930 2.00000 220 -10.3596 2.00000 221 -10.3186 2.00000 222 -10.3001 2.00000 223 -10.2735 2.00000 224 -10.2441 2.00000 225 -10.2294 2.00000 226 -10.2044 2.00000 227 -10.1565 2.00000 228 -10.1349 2.00000 229 -10.1272 2.00000 230 -10.0821 2.00000 231 -10.0755 2.00000 232 -10.0283 2.00000 233 -9.9943 2.00000 234 -9.9759 2.00000 235 -9.9623 2.00000 236 -9.9311 2.00000 237 -9.9060 2.00000 238 -9.8878 2.00000 239 -9.8493 2.00000 240 -9.8279 2.00000 241 -9.7779 2.00000 242 -9.7478 2.00000 243 -9.7316 2.00000 244 -9.7125 2.00000 245 -9.6649 2.00000 246 -9.6116 2.00000 247 -9.5892 2.00000 248 -9.5440 2.00000 249 -9.5376 2.00000 250 -9.5144 2.00000 251 -9.4838 2.00000 252 -9.4702 2.00000 253 -9.4352 2.00000 254 -9.4186 2.00000 255 -9.3954 2.00000 256 -9.3932 2.00000 257 -9.3782 2.00000 258 -9.3548 2.00000 259 -9.2730 2.00000 260 -9.2587 2.00000 261 -9.2111 2.00000 262 -9.1915 2.00000 263 -9.1670 2.00000 264 -9.1489 2.00000 265 -9.1225 2.00000 266 -9.0862 2.00000 267 -9.0625 2.00000 268 -8.9922 2.00000 269 -8.9750 2.00000 270 -8.9610 2.00000 271 -8.9341 2.00000 272 -8.9151 2.00000 273 -8.9078 2.00000 274 -8.8785 2.00000 275 -8.8570 2.00000 276 -8.8114 2.00000 277 -8.7967 2.00000 278 -8.7488 2.00000 279 -8.7228 2.00000 280 -8.7087 2.00000 281 -8.6890 2.00000 282 -8.6426 2.00000 283 -8.6115 2.00000 284 -8.6062 2.00000 285 -8.5247 2.00000 286 -8.5075 2.00000 287 -8.4829 2.00000 288 -8.4679 2.00000 289 -8.3970 2.00000 290 -8.3747 2.00000 291 -8.3294 2.00000 292 -8.3246 2.00000 293 -8.3098 2.00000 294 -8.2691 2.00000 295 -8.2637 2.00000 296 -8.2514 2.00000 297 -8.2473 2.00000 298 -8.2278 2.00000 299 -8.1673 2.00000 300 -8.1501 2.00000 301 -8.1062 2.00000 302 -8.0873 2.00000 303 -8.0849 2.00000 304 -8.0692 2.00000 305 -8.0567 2.00000 306 -8.0328 2.00000 307 -7.9613 2.00000 308 -7.9366 2.00000 309 -7.9127 2.00000 310 -7.8863 2.00000 311 -7.8356 2.00000 312 -7.8262 2.00000 313 -7.8052 2.00000 314 -7.7782 2.00000 315 -7.7307 2.00000 316 -7.6948 2.00000 317 -7.6763 2.00000 318 -7.6647 2.00000 319 -7.6304 2.00000 320 -7.6241 2.00000 321 -7.6119 2.00000 322 -7.5889 2.00000 323 -7.5673 2.00000 324 -7.5549 2.00000 325 -7.5416 2.00000 326 -7.5154 2.00000 327 -7.4645 2.00000 328 -7.4313 2.00000 329 -7.3921 2.00000 330 -7.3816 2.00000 331 -7.3658 2.00000 332 -7.3495 2.00000 333 -7.3208 2.00000 334 -7.2979 2.00000 335 -7.2653 2.00000 336 -7.2455 2.00000 337 -7.2178 2.00000 338 -7.1876 2.00000 339 -7.1563 2.00000 340 -7.1272 2.00000 341 -7.0998 2.00000 342 -7.0644 2.00000 343 -7.0541 2.00000 344 -7.0418 2.00000 345 -7.0149 2.00000 346 -6.9954 2.00000 347 -6.9831 2.00000 348 -6.9699 2.00000 349 -6.9599 2.00000 350 -6.9500 2.00000 351 -6.9348 2.00000 352 -6.9043 2.00000 353 -6.8917 2.00000 354 -6.8766 2.00000 355 -6.8502 2.00000 356 -6.8388 2.00000 357 -6.8179 2.00000 358 -6.7983 2.00000 359 -6.7841 2.00000 360 -6.7617 2.00000 361 -6.7554 2.00000 362 -6.7367 2.00000 363 -6.7093 2.00000 364 -6.6777 2.00000 365 -6.6608 2.00000 366 -6.6574 2.00000 367 -6.6419 2.00000 368 -6.6344 2.00000 369 -6.6090 2.00000 370 -6.6058 2.00000 371 -6.5729 2.00000 372 -6.5659 2.00000 373 -6.5597 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9.71860 0.047950 -0.016127 0.086068 9.61734 3.72516 12.12979 0.083033 -0.072098 0.086551 14.00497 5.47288 8.41955 0.075526 -0.001151 0.109207 12.06240 6.68252 9.46107 0.033096 -0.031332 0.107705 10.68563 2.91768 10.97946 -0.050271 -0.093962 0.141805 12.68367 1.81487 10.20808 0.030790 -0.116157 0.039660 13.62655 15.70900 9.37387 0.308543 0.352335 -0.130868 12.83084 0.60033 8.63168 0.040031 0.142142 0.136763 16.64781 2.46386 9.22557 -0.031136 0.022369 0.092294 -0.21370 0.61675 10.80440 -0.340781 -0.110236 -0.371584 -0.62030 13.38202 7.35646 0.300659 0.205180 -0.228265 1.75309 14.67660 10.50865 -0.314488 0.029247 -0.344289 3.39899 15.57052 8.86074 -1.017165 0.157642 -0.222740 6.05768 15.23657 2.99204 -0.049015 0.062700 0.024951 6.10151 14.61714 5.27212 -0.093342 -0.438324 -0.149778 2.37229 12.50721 4.73487 -0.045020 -0.482678 -0.077766 2.34903 13.17382 2.35728 -0.014078 -0.016861 0.028387 15.37564 12.95501 9.36607 0.116581 -0.290077 -0.036945 14.74181 13.85645 7.99332 0.072387 0.035319 -0.107056 14.08641 14.09604 9.57501 0.026673 0.003712 0.099247 0.67916 16.73531 12.03384 -0.281337 -0.175368 0.063071 0.70033 14.96534 11.81908 -0.013895 -0.206352 -0.006206 0.06113 15.62898 13.29069 0.361154 0.236418 -0.134034 8.63233 15.17603 11.73330 -0.079864 -0.020962 0.126817 4.01427 14.77611 10.03174 -0.543141 0.045491 0.107215 4.83253 12.97972 11.20673 0.198676 -0.073864 -0.029686 6.57502 10.72533 15.08054 0.146276 -0.100434 -0.306956 5.71428 14.30031 14.28813 0.406024 0.022706 0.003611 6.98872 15.14902 16.41695 0.032098 0.295521 -0.119980 7.29197 10.82543 1.04370 0.252271 0.034662 0.068761 9.21947 14.61631 0.68272 0.049855 -0.097277 -0.022090 8.33218 11.44318 5.56635 -0.080037 0.025377 0.058446 7.75386 11.05086 3.21614 0.148177 -0.019998 -0.001073 9.37628 14.96508 2.30609 0.089518 -0.204705 0.138059 9.93989 15.29727 4.66280 -0.025242 0.059136 -0.003131 5.81007 11.20651 7.87990 0.184158 -0.210725 0.237583 8.19281 11.33262 7.42467 0.261052 0.107134 -0.035845 7.63040 15.44518 6.54641 -0.249409 -0.023824 -0.188903 5.12396 15.28283 6.94310 -0.046436 -0.518236 0.262233 0.90158 14.46240 5.59528 -0.141404 0.449517 -0.022368 2.58665 11.50245 6.77691 -0.529894 -0.149029 -0.068569 0.98360 10.47497 5.32043 -0.061405 -0.163465 -0.363786 0.86718 9.20004 1.66124 0.088612 -0.026808 0.195339 16.75884 10.17857 3.51579 0.064030 0.111665 0.032087 0.11702 14.08118 1.77723 -0.042635 -0.006627 -0.022216 1.34561 13.06954 -0.14462 0.057169 -0.039986 -0.100831 3.10951 0.38982 6.58133 -0.620467 0.307087 -0.001733 3.23207 16.13203 5.63242 0.739276 -0.311095 -0.240846 3.89917 16.32988 7.37685 0.673550 -0.119631 -0.422854 2.63293 11.84453 9.48380 0.094796 0.030026 0.061669 1.26458 12.82506 9.99969 -0.176480 -0.060228 -0.175768 2.91973 13.29282 10.43352 -0.093689 -0.426913 0.203864 6.24533 3.92067 8.60040 0.154904 0.067750 -0.295840 5.53470 2.21106 10.81432 0.161624 0.140976 -0.025200 0.19860 4.36394 16.74029 0.059620 0.059768 -0.206740 15.95805 7.25528 3.03084 0.024851 -0.474604 0.001510 0.17504 12.12384 13.92164 0.162907 0.216209 0.093806 8.95805 16.67167 9.35801 0.005526 -0.129580 0.072552 14.34414 11.42776 12.09514 0.098395 -0.182762 0.079491 16.43647 7.45562 10.87310 -0.036511 0.125534 0.050739 13.49341 5.49373 6.02150 -0.066359 0.037297 0.115909 4.57764 4.99934 4.18144 -0.132075 -0.121393 -0.100992 8.24920 2.86959 15.50746 -0.219887 0.317519 -0.047504 11.02446 -0.04144 0.87775 -0.112405 1.534225 1.725977 14.81929 15.50850 2.20578 -0.066548 -0.147656 0.084338 16.35234 8.60999 0.25143 -0.205865 0.000859 0.023679 6.52910 15.03966 1.09734 -1.545185 0.405163 -0.388036 1.90418 15.16045 0.98128 1.318796 0.061563 -0.569209 1.46644 16.53486 10.03170 0.008703 0.632591 0.467488 4.81622 -0.02543 2.76163 0.161204 0.320597 0.095939 3.46815 12.18145 16.03002 -0.222361 -0.474442 0.128291 1.80037 8.16068 0.42501 -0.227506 -0.795708 0.734133 14.45057 3.00170 8.57391 -0.098365 -0.071894 -0.162879 4.55631 12.57344 6.18371 -0.151915 -0.506366 0.045777 7.83464 1.42582 11.66278 1.018964 0.368771 0.539184 3.88790 0.57329 9.58939 0.228992 -0.204312 0.210141 9.32139 13.67917 6.59701 -0.126078 0.094704 0.063129 16.68794 12.83044 3.97204 -0.056916 -0.071429 -0.105733 10.16524 6.35789 14.83312 -0.150776 0.176124 0.353508 11.97896 5.64593 12.99293 0.106303 0.149410 -0.037388 12.52665 10.35913 5.72875 -0.187123 -0.048127 -0.001612 11.10536 11.11292 7.27256 -0.026836 -0.017986 0.027085 15.20818 5.96288 12.61126 0.060579 -0.355188 -0.253668 14.72103 2.60583 11.79802 0.145484 -0.117172 0.405048 4.77539 14.47996 12.50053 0.079229 -0.024365 -0.041489 6.32948 1.30086 13.57122 0.179590 0.036420 0.012123 4.42440 8.04600 11.30016 0.047748 -0.065285 0.049277 5.98418 9.53633 12.20003 -0.159095 0.013735 -0.160282 6.06589 11.71158 12.39406 0.160695 0.103209 -0.085621 8.26805 11.73782 12.19992 0.234710 0.015253 0.211944 14.66408 16.84583 15.05256 -0.084863 0.018634 -0.027385 16.85725 5.71036 1.45823 -0.155835 0.155193 0.007777 13.37396 17.05068 6.30262 -0.152964 0.086621 0.098626 15.39389 9.26646 12.00932 0.235419 -0.177678 0.112698 12.89562 11.27925 16.21823 -0.192145 0.024045 0.093721 9.18344 1.39223 0.00687 0.123867 -0.346308 -0.135178 11.75412 15.64639 11.88619 -0.056933 -0.057784 0.220327 4.21497 14.67011 1.23433 -0.877351 0.103056 -0.120828 10.07061 5.37358 10.80510 -0.009564 0.009146 0.085321 2.16661 10.44613 16.98480 -0.014529 -0.155711 0.016520 8.45421 12.66674 1.22512 -0.066887 0.080630 -0.269207 5.78330 1.23119 10.75086 0.110177 -0.365659 0.156920 ----------------------------------------------------------------------------------- total drift: 0.041939 0.096899 -0.051628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3200.9702326307 eV energy without entropy= -3200.8639168264 energy(sigma->0) = -3200.93479403 d Force = 0.1261493E+01[ 0.823E+00, 0.170E+01] d Energy = 0.1258943E+01 0.255E-02 d Force = 0.2301599E+03[ 0.229E+03, 0.232E+03] d Ewald = 0.2301483E+03 0.116E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.258943 1 .order -1.261493 -1.699893 -0.823092 (g-gl).g = 0.765E+01 g.g = 0.833E+01 gl.gl = 0.860E+01 g(Force) = 0.833E+01 g(Stress)= 0.000E+00 ortho =-0.120E-01 gamma = 0.89003 trial = 0.20442 opt step = 0.39631 (harmonic = 0.39631) maximal distance =0.08809622 next E = -3201.359119 (d E = -1.64783) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.9888904E-01 (-0.2877759E+02) number of electron 1496.0000147 magnetization augmentation part 61.3500217 magnetization free energy = -0.320087133571E+04 energy without entropy= -0.320072742357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.7958371E+00 (-0.9856773E+00) number of electron 1496.0000151 magnetization augmentation part 61.3803360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5060 0.5060 free energy = -0.320166717282E+04 energy without entropy= -0.320165561835E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1781191E+00 (-0.2325079E+00) number of electron 1496.0000147 magnetization augmentation part 61.3566877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4649 0.6810 0.2489 free energy = -0.320148905376E+04 energy without entropy= -0.320142219064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1096334E+00 (-0.9574403E-01) number of electron 1496.0000153 magnetization augmentation part 61.2723769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4199 0.8007 0.2926 0.1663 free energy = -0.320137942040E+04 energy without entropy= -0.320121052626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 5) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2211897E-01 (-0.1303812E+00) number of electron 1496.0000149 magnetization augmentation part 61.3660107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5673 1.3048 0.5354 0.2749 0.1542 free energy = -0.320135730144E+04 energy without entropy= -0.320117894304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 6) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.3443419E-02 (-0.2060389E-01) number of electron 1496.0000149 magnetization augmentation part 61.3523096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 1.6643 0.8587 0.3035 0.3035 0.1608 free energy = -0.320136074485E+04 energy without entropy= -0.320122019584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 7) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.4341992E-01 (-0.3594531E-01) number of electron 1496.0000149 magnetization augmentation part 61.3535751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6923 2.1558 1.0114 0.3380 0.3380 0.1654 0.1451 free energy = -0.320140416477E+04 energy without entropy= -0.320126507961E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 8) --------------------------------------- eigenvalue-minimisations : 2628 total energy-change (2. order) : 0.4867106E-01 (-0.3809420E-01) number of electron 1496.0000149 magnetization augmentation part 61.3604901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6708 2.2435 0.9540 0.6226 0.2823 0.2823 0.1624 0.1488 free energy = -0.320135549371E+04 energy without entropy= -0.320116452194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 9) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.6820824E-02 (-0.3184834E-02) number of electron 1496.0000149 magnetization augmentation part 61.3519422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 2.3029 0.9301 0.9301 0.3079 0.3079 0.2119 0.1686 0.1432 free energy = -0.320134867289E+04 energy without entropy= -0.320116799799E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 10) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2375146E-02 (-0.1758455E-02) number of electron 1496.0000149 magnetization augmentation part 61.3518085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 2.3191 1.0253 1.0253 0.4762 0.2773 0.2773 0.1430 0.1673 0.1673 free energy = -0.320134629774E+04 energy without entropy= -0.320118665178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1259949E-02 (-0.3115897E-03) number of electron 1496.0000149 magnetization augmentation part 61.3503401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6322 2.3106 1.1040 1.1040 0.5375 0.2810 0.2810 0.2202 0.1440 0.1701 0.1701 free energy = -0.320134503779E+04 energy without entropy= -0.320117466107E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8796958E-03 (-0.1094685E-03) number of electron 1496.0000149 magnetization augmentation part 61.3504412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6293 2.3180 1.1480 1.1480 0.5060 0.5060 0.3047 0.3047 0.2118 0.1443 0.1720 0.1592 free energy = -0.320134415809E+04 energy without entropy= -0.320117749007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 13) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.7083384E-03 (-0.3800524E-04) number of electron 1496.0000149 magnetization augmentation part 61.3508051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 2.3341 1.1500 1.1500 0.7667 0.7667 0.3736 0.2828 0.2828 0.1946 0.1442 0.1704 0.1620 free energy = -0.320134344976E+04 energy without entropy= -0.320117936709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 14) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.6696412E-03 (-0.3697503E-04) number of electron 1496.0000149 magnetization augmentation part 61.3501453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 2.3394 1.1158 1.1158 0.9497 0.9497 0.3964 0.2811 0.2811 0.1905 0.1700 0.1700 0.1446 0.1485 free energy = -0.320134278011E+04 energy without entropy= -0.320118123555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 15) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.5621913E-03 (-0.1393810E-04) number of electron 1496.0000149 magnetization augmentation part 61.3505894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6018 2.3394 1.1046 1.1046 0.9809 0.9809 0.3969 0.2767 0.2767 0.1441 0.1825 0.1683 0.1683 0.1509 0.1509 free energy = -0.320134221792E+04 energy without entropy= -0.320118367449E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 16) --------------------------------------- eigenvalue-minimisations : 1737 total energy-change (2. order) : 0.3547890E-03 (-0.1931876E-05) number of electron 1496.0000149 magnetization augmentation part 61.3508075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 2.3499 1.5206 1.2029 1.2029 0.9990 0.9990 0.4639 0.3595 0.2938 0.2938 0.2037 0.1442 0.1610 0.1705 0.1673 free energy = -0.320134186313E+04 energy without entropy= -0.320118477950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 17) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.1023849E-02 ( 0.1332604E-04) number of electron 1496.0000149 magnetization augmentation part 61.3503567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 4.7695 2.3950 1.3767 1.3767 0.9963 0.9963 0.5226 0.5226 0.3761 0.2920 0.2920 0.2027 0.1442 0.1605 0.1699 0.1682 free energy = -0.320134288698E+04 energy without entropy= -0.320117975205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 18) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) :-0.3551668E-02 ( 0.3676281E-03) number of electron 1496.0000149 magnetization augmentation part 61.3519197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 2.2771 2.2771 2.3710 1.3299 1.3299 1.0126 1.0126 0.5541 0.5541 0.3726 0.2921 0.2921 0.2029 0.1442 0.1605 0.1700 0.1681 free energy = -0.320134643865E+04 energy without entropy= -0.320117049757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 19) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.3806517E-02 ( 0.1300113E-03) number of electron 1496.0000149 magnetization augmentation part 61.3510031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 4.2281 4.2281 2.4891 1.7890 1.1432 1.0158 1.0158 0.6937 0.6937 0.4861 0.3710 0.2922 0.2922 0.2029 0.1442 0.1605 0.1700 0.1681 free energy = -0.320134263213E+04 energy without entropy= -0.320118140750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 20) --------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) : 0.8547489E-02 ( 0.2517055E-02) number of electron 1496.0000150 magnetization augmentation part 61.3424410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0025 3.9462 3.9462 2.4414 1.6967 1.3030 0.9219 0.9219 0.7855 0.6962 0.4918 0.3710 0.2922 0.2922 0.2029 0.1442 0.1700 0.1681 0.1605 0.0950 free energy = -0.320133408465E+04 energy without entropy= -0.320120179818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 21) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.8608149E-03 (-0.2264148E-03) number of electron 1496.0000150 magnetization augmentation part 61.3423911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 4.0110 4.0110 2.4163 1.6179 1.3544 0.9368 0.9368 0.7828 0.7046 0.4949 0.3711 0.2922 0.2922 0.2029 0.1442 0.1700 0.1681 0.1605 0.1733 0.1733 free energy = -0.320133322383E+04 energy without entropy= -0.320120119100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 22) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) : 0.4633225E-03 (-0.1970634E-04) number of electron 1496.0000150 magnetization augmentation part 61.3442620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 2.7724 2.7724 2.4241 1.4861 1.4861 0.9567 0.9567 0.7394 0.7394 0.4103 0.4103 0.4970 0.3713 0.2922 0.2922 0.1442 0.1605 0.1681 0.1700 0.2028 0.1977 free energy = -0.320133276051E+04 energy without entropy= -0.320120134724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 23) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.5048355E-02 (-0.1336043E-02) number of electron 1496.0000149 magnetization augmentation part 61.3533442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 2.7545 2.7545 2.4797 1.5538 1.8380 1.1366 0.9836 0.9836 0.7801 0.7801 0.6216 0.3486 0.5039 0.3718 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2155 free energy = -0.320133780886E+04 energy without entropy= -0.320119627127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 24) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) : 0.8757953E-03 (-0.2834879E-04) number of electron 1496.0000149 magnetization augmentation part 61.3541075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 3.3820 2.4828 2.1148 2.1148 1.6213 1.0841 1.0385 1.0385 0.9044 0.9044 0.6683 0.6683 0.3386 0.4955 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2161 free energy = -0.320133693307E+04 energy without entropy= -0.320120029573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 25) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.2723602E-02 ( 0.1427949E-03) number of electron 1496.0000149 magnetization augmentation part 61.3522683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 4.3208 2.5731 1.9940 1.8148 1.8148 1.0220 1.0220 0.9338 0.9338 0.7798 0.7798 0.6253 0.6253 0.3386 0.5002 0.3717 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2156 free energy = -0.320133965667E+04 energy without entropy= -0.320118963437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 26) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.2189348E-02 (-0.6576270E-04) number of electron 1496.0000149 magnetization augmentation part 61.3508422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 4.5435 2.5710 1.9816 1.6998 1.6998 1.0106 1.0106 1.0292 1.0292 0.6873 0.6873 0.6882 0.6882 0.3390 0.5440 0.4935 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 free energy = -0.320134184602E+04 energy without entropy= -0.320117908016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 27) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.1638242E-02 ( 0.1703397E-04) number of electron 1496.0000149 magnetization augmentation part 61.3506558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 4.9038 2.5908 2.0073 1.4541 1.4541 0.9893 0.9893 1.0177 1.0177 1.0651 1.0651 0.3394 0.7040 0.7040 0.5831 0.5831 0.5006 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 free energy = -0.320134348426E+04 energy without entropy= -0.320117428685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 28) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1996930E-02 ( 0.4639133E-04) number of electron 1496.0000149 magnetization augmentation part 61.3514216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 5.4787 2.5732 2.0075 1.5121 1.5121 1.4646 1.4646 1.0496 1.0496 0.8361 0.8361 0.7964 0.7964 0.3395 0.6659 0.6659 0.5726 0.4968 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 free energy = -0.320134548119E+04 energy without entropy= -0.320116979607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 29) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1774976E-02 (-0.6615416E-04) number of electron 1496.0000149 magnetization augmentation part 61.3525025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9410 5.4878 2.5719 2.0030 1.5286 1.5286 1.4991 1.4991 1.0580 1.0580 0.8143 0.8143 0.7884 0.7884 0.3395 0.6670 0.6670 0.5630 0.4957 0.3716 0.2921 0.2921 0.1442 0.2030 0.1700 0.1681 0.1605 0.2158 0.1589 free energy = -0.320134725617E+04 energy without entropy= -0.320116890875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 30) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.2178482E-03 (-0.1790789E-04) number of electron 1496.0000149 magnetization augmentation part 61.3525047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 5.4997 2.5711 2.0042 1.5312 1.5312 1.4938 1.4938 1.0564 1.0564 0.8250 0.8250 0.7849 0.7849 0.6653 0.6653 0.3395 0.5612 0.4956 0.3716 0.2921 0.2921 0.0955 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.2096 free energy = -0.320134747401E+04 energy without entropy= -0.320116902427E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 31) --------------------------------------- eigenvalue-minimisations : 1215 total energy-change (2. order) :-0.3619015E-04 (-0.4013435E-06) number of electron 1496.0000149 magnetization augmentation part 61.3525472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 5.3173 2.5801 2.0014 1.4388 1.4388 1.4247 1.4247 1.0623 1.0623 0.9309 0.9309 0.7076 0.7076 0.3395 0.6882 0.6882 0.6108 0.6108 0.5479 0.4935 0.2921 0.2921 0.3717 0.3792 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 free energy = -0.320134751020E+04 energy without entropy= -0.320116904067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 32) --------------------------------------- eigenvalue-minimisations : 1188 total energy-change (2. order) : 0.8368472E-04 (-0.1857985E-06) number of electron 1496.0000149 magnetization augmentation part 61.3524759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 4.3745 2.8734 2.8734 2.5650 1.9030 1.5985 1.5985 0.9673 0.9673 1.1033 1.1033 1.0722 1.0722 0.3395 0.7206 0.7206 0.6200 0.5991 0.5991 0.4991 0.4228 0.4228 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 free energy = -0.320134742652E+04 energy without entropy= -0.320116912532E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 33) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.3456038E-02 (-0.1020851E-03) number of electron 1496.0000149 magnetization augmentation part 61.3504496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 4.2387 3.2443 3.2443 2.5690 1.8991 1.5863 1.5863 0.9589 0.9589 1.0709 1.0709 1.0864 1.0864 0.3395 0.6973 0.6973 0.6314 0.6314 0.6004 0.4991 0.3716 0.3996 0.3996 0.2921 0.2921 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.2844 free energy = -0.320134397048E+04 energy without entropy= -0.320117550482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 34) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1370402E-02 (-0.4715817E-04) number of electron 1496.0000149 magnetization augmentation part 61.3505981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 4.2260 3.2510 3.2510 2.5644 1.8933 1.5855 1.5855 0.9582 0.9582 1.0668 1.0668 1.0769 1.0769 0.3395 0.7124 0.7124 0.6112 0.5830 0.5830 0.4992 0.4314 0.4314 0.3716 0.2921 0.2921 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.3050 0.3050 free energy = -0.320134260008E+04 energy without entropy= -0.320118094273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 35) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.3583905E-03 (-0.1270446E-04) number of electron 1496.0000149 magnetization augmentation part 61.3506671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 4.2283 3.0155 3.0155 2.5634 1.8735 1.6058 1.6058 0.9598 0.9598 1.0549 1.0549 1.0762 1.0762 0.5861 0.5861 0.3395 0.6957 0.6957 0.6623 0.6623 0.6046 0.4989 0.4103 0.4103 0.3716 0.2921 0.2921 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.3361 free energy = -0.320134224169E+04 energy without entropy= -0.320118131447E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 36) --------------------------------------- eigenvalue-minimisations : 1269 total energy-change (2. order) :-0.1837792E-04 ( 0.8935491E-07) number of electron 1496.0000149 magnetization augmentation part 61.3505877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 4.0444 3.2094 3.2094 2.5253 1.5792 1.5792 1.7532 1.4471 1.4471 1.2326 1.2326 0.9320 0.9320 0.9997 0.9997 0.3395 0.7233 0.7233 0.7153 0.7153 0.6233 0.5599 0.4976 0.4097 0.4097 0.2921 0.2921 0.3716 0.3899 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 free energy = -0.320134226007E+04 energy without entropy= -0.320118070381E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 37) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.8418216E-03 ( 0.8203194E-05) number of electron 1496.0000149 magnetization augmentation part 61.3514459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 3.9187 2.9130 2.9130 2.4772 1.6678 1.6678 1.6551 1.6551 1.6652 1.6652 1.3233 0.9209 0.9209 1.0254 1.0254 0.3395 0.7354 0.7354 0.6849 0.6849 0.6571 0.5849 0.5849 0.4985 0.4166 0.4166 0.2921 0.2921 0.3715 0.3737 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 free energy = -0.320134141824E+04 energy without entropy= -0.320118536605E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 38) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1414225E-02 (-0.4026233E-05) number of electron 1496.0000149 magnetization augmentation part 61.3527328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 3.9238 2.8634 2.8634 2.4736 1.6688 1.6688 1.6654 1.6654 1.6825 1.6825 1.3323 0.9179 0.9179 1.0243 1.0243 0.3395 0.7378 0.7378 0.6973 0.6973 0.6574 0.5852 0.5852 0.4985 0.4158 0.4158 0.0601 0.2921 0.2921 0.3716 0.3752 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 free energy = -0.320134000402E+04 energy without entropy= -0.320119172101E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 39) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2472416E-03 (-0.6563939E-05) number of electron 1496.0000149 magnetization augmentation part 61.3527195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 3.9379 2.7561 2.7561 2.4917 1.6734 1.6734 1.6682 1.6682 1.5799 1.5799 1.4289 0.9187 0.9187 1.0370 1.0370 0.3395 0.7624 0.7624 0.6914 0.6914 0.6525 0.5875 0.5875 0.1573 0.4984 0.4157 0.4157 0.2921 0.2921 0.3716 0.3752 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.0489 free energy = -0.320133975678E+04 energy without entropy= -0.320119133605E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 40) --------------------------------------- eigenvalue-minimisations : 1269 total energy-change (2. order) :-0.1566297E-03 ( 0.2796755E-06) number of electron 1496.0000149 magnetization augmentation part 61.3524736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 3.9495 2.6673 2.6673 2.4899 1.6832 1.6832 1.7195 1.7195 1.5834 1.5834 1.3608 1.0311 1.0311 0.9113 0.9113 0.7675 0.7675 0.6869 0.6869 0.3760 0.3395 0.6611 0.5784 0.5784 0.4984 0.4162 0.4162 0.2921 0.2921 0.3716 0.3770 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.1801 0.1801 free energy = -0.320133991341E+04 energy without entropy= -0.320119015713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 41) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.1513769E-03 (-0.1646098E-06) number of electron 1496.0000149 magnetization augmentation part 61.3523502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 3.9252 2.6506 2.6506 2.4807 1.7130 1.7130 1.9883 1.9883 1.3773 1.3773 0.9073 1.2071 1.0011 1.0011 0.9019 0.9019 0.3395 0.7480 0.7480 0.5359 0.5359 0.7151 0.6293 0.6293 0.5888 0.5888 0.4985 0.4143 0.4143 0.2921 0.2921 0.3716 0.1442 0.1605 0.1681 0.1700 0.3549 0.2030 0.2158 0.2666 free energy = -0.320134006479E+04 energy without entropy= -0.320118950602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 42) --------------------------------------- eigenvalue-minimisations : 1215 total energy-change (2. order) : 0.1468604E-03 (-0.7305914E-06) number of electron 1496.0000149 magnetization augmentation part 61.3525380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 3.8750 2.9295 2.9295 2.5095 1.8782 1.7307 1.7307 1.7387 1.7387 1.3722 1.3722 1.1712 0.9369 0.9369 0.9616 0.9616 0.7282 0.7282 0.3395 0.7252 0.7252 0.7330 0.7330 0.7117 0.5953 0.5953 0.4982 0.4193 0.4193 0.3716 0.4047 0.2921 0.2921 0.1442 0.1605 0.1700 0.1681 0.2030 0.2158 0.3055 0.3055 free energy = -0.320133991792E+04 energy without entropy= -0.320119031067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 43) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) : 0.4807440E-03 (-0.4401856E-05) number of electron 1496.0000149 magnetization augmentation part 61.3530266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9555 3.9223 2.7400 2.7400 2.1209 2.4912 1.7161 1.7161 1.8315 1.8315 1.3895 1.3895 1.1559 0.9189 0.9189 0.9926 0.9926 0.7196 0.7196 0.3395 0.7641 0.7641 0.6944 0.6944 0.6949 0.5925 0.5925 0.4982 0.4196 0.4196 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.3719 0.3707 0.2158 0.3374 0.3374 0.2884 free energy = -0.320133943718E+04 energy without entropy= -0.320119220467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 44) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.3689777E-03 (-0.1345584E-06) number of electron 1496.0000149 magnetization augmentation part 61.3525628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 3.9954 2.5884 2.4926 2.4926 2.4742 1.7134 1.7134 1.7643 1.7643 1.4200 1.4200 1.1395 0.9958 0.9958 0.7058 0.7058 0.3395 0.8474 0.8474 0.6609 0.6609 0.7908 0.7908 0.7633 0.7358 0.7358 0.5905 0.5905 0.4982 0.4200 0.4200 0.4288 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 0.3171 0.3171 free energy = -0.320133980616E+04 energy without entropy= -0.320118974205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 45) --------------------------------------- eigenvalue-minimisations : 1917 total energy-change (2. order) :-0.7818252E-03 (-0.9668017E-06) number of electron 1496.0000149 magnetization augmentation part 61.3519143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 4.4177 3.2522 2.7447 2.7447 2.4578 1.6813 1.6813 1.6486 1.6486 1.3883 1.3883 0.8698 0.8698 1.0760 1.0760 0.8809 0.8809 1.0560 0.9390 0.9390 0.3395 0.8389 0.8389 0.6799 0.6799 0.6326 0.6326 0.5536 0.5536 0.4983 0.4211 0.4211 0.4477 0.3716 0.2921 0.2921 0.1442 0.1605 0.1681 0.1700 0.2030 0.2158 0.3208 0.3208 free energy = -0.320134058798E+04 energy without entropy= -0.320118595290E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 46) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1224329E-02 (-0.4365495E-05) number of electron 1496.0000149 magnetization augmentation part 61.3512401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 8.5792 4.2726 4.2726 2.5574 1.7558 1.7558 1.8543 1.8543 1.8183 1.3647 1.3647 1.1110 1.1110 0.9520 0.9520 1.0012 1.0012 0.9860 0.4245 0.4245 0.7826 0.7826 0.0389 0.3786 0.3786 0.6662 0.6437 0.6437 0.4197 0.4197 0.4943 0.4943 0.4997 0.3591 0.1267 0.1475 0.1851 0.1704 0.1629 0.1654 free energy = -0.320134181231E+04 energy without entropy= -0.320118037006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 47) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2039246E-02 ( 0.9814921E-04) number of electron 1496.0000149 magnetization augmentation part 61.3511717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 12.8118 4.0823 4.0823 2.5182 1.5642 1.5642 1.8402 1.8402 1.8272 1.2709 1.2709 0.7888 0.7888 1.1860 1.1860 0.9600 0.9600 0.9428 0.8574 0.8574 0.8580 0.8580 0.0231 0.6671 0.6671 0.6668 0.4024 0.4024 0.5065 0.5065 0.4999 0.3924 0.3924 0.3428 0.1818 0.1818 0.1446 0.1446 0.1673 0.1673 0.1560 free energy = -0.320134385156E+04 energy without entropy= -0.320117286063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 48) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.3685441E-03 (-0.2614622E-04) number of electron 1496.0000149 magnetization augmentation part 61.3511376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 12.8305 4.0617 4.0617 2.5172 1.5751 1.5751 1.8311 1.8311 1.8246 1.2629 1.2629 0.7902 0.7902 1.1975 1.1975 0.9612 0.9612 0.9437 0.8563 0.8563 0.8648 0.8648 0.6630 0.6630 0.6665 0.0296 0.4036 0.4036 0.0022 0.5081 0.5081 0.4999 0.3910 0.3910 0.3430 0.1863 0.1863 0.1334 0.1334 0.1676 0.1676 0.1579 free energy = -0.320134422010E+04 energy without entropy= -0.320117332916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 49) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) :-0.1260530E-03 (-0.5448621E-06) number of electron 1496.0000149 magnetization augmentation part 61.3511949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 13.1734 4.0752 4.0752 2.5152 1.5692 1.5692 1.8375 1.8375 1.8253 1.2605 1.2605 0.8362 0.8362 1.1919 1.1919 0.9598 0.9598 0.8443 0.8443 0.9053 0.8848 0.8848 0.1148 0.6669 0.6669 0.6665 0.4001 0.4001 0.0022 0.5078 0.5078 0.4998 0.4091 0.4091 0.3421 0.0605 0.2076 0.2076 0.1286 0.1397 0.1691 0.1691 0.1587 free energy = -0.320134434616E+04 energy without entropy= -0.320117313966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 50) --------------------------------------- eigenvalue-minimisations : 1179 total energy-change (2. order) :-0.4660175E-04 (-0.1217292E-06) number of electron 1496.0000149 magnetization augmentation part 61.3512076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 13.0927 4.1016 4.1016 2.5159 1.4284 1.4284 1.8398 1.8398 1.8327 1.0687 1.0687 1.2513 1.2513 1.1617 1.1617 0.9646 0.9646 0.9337 0.8591 0.8591 0.8646 0.8646 0.6637 0.6637 0.6666 0.0488 0.0488 0.2320 0.2320 0.3887 0.3887 0.0354 0.5093 0.5093 0.4999 0.4112 0.4112 0.3422 0.2212 0.2212 0.1437 0.1599 0.1717 0.1682 free energy = -0.320134439276E+04 energy without entropy= -0.320117307227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 51) --------------------------------------- eigenvalue-minimisations : 1134 total energy-change (2. order) :-0.4350548E-04 (-0.1452342E-07) number of electron 1496.0000149 magnetization augmentation part 61.3512208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 6.8869 3.8157 3.8157 2.2554 1.4243 1.4243 1.6528 1.6528 1.8004 1.8004 1.4643 1.1635 1.1635 1.1071 1.1071 0.8060 0.8060 0.8075 0.6361 0.6361 0.3461 0.3461 0.4608 0.4608 0.6928 0.6928 0.6644 0.0339 0.0339 0.1646 0.1646 0.1597 0.1597 0.2606 0.3709 0.3709 0.3589 0.4343 0.5415 0.5067 free energy = -0.320134443626E+04 energy without entropy= -0.320117297160E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 52) --------------------------------------- eigenvalue-minimisations : 1287 total energy-change (2. order) : 0.2046450E-03 ( 0.5005382E-06) number of electron 1496.0000149 magnetization augmentation part 61.3511608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 12.2477 3.7161 3.7161 2.2963 1.9534 1.9534 1.5769 1.5769 1.1295 1.1295 1.1459 1.1459 1.4625 0.3851 1.0957 1.0957 0.7902 0.7902 0.0260 0.3351 0.3351 0.6108 0.6108 0.8161 0.0434 0.4172 0.4172 0.6800 0.6800 0.6834 0.1404 0.1639 0.1884 0.1884 0.2613 0.4475 0.4475 0.3493 0.5719 0.4320 0.5068 free energy = -0.320134423162E+04 energy without entropy= -0.320117359384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 53) --------------------------------------- eigenvalue-minimisations : 1395 total energy-change (2. order) : 0.1486895E-03 (-0.1649484E-06) number of electron 1496.0000149 magnetization augmentation part 61.3511118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 15.7228 3.8713 3.8713 2.2560 2.1829 2.1829 1.3071 1.3071 1.6065 1.6065 1.5304 1.1439 1.1439 0.5129 1.1064 1.1064 0.3333 0.3333 0.7601 0.7601 0.6377 0.6377 0.7338 0.7338 0.7420 0.7420 0.4690 0.4690 0.0137 0.0445 0.1430 0.1430 0.1582 0.1818 0.1818 0.5143 0.5143 0.5744 0.3005 0.3485 0.4120 0.5081 free energy = -0.320134408293E+04 energy without entropy= -0.320117396859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 54) --------------------------------------- eigenvalue-minimisations : 1359 total energy-change (2. order) : 0.2024802E-03 ( 0.5315721E-06) number of electron 1496.0000149 magnetization augmentation part 61.3510819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 8.9005 4.1687 4.1687 2.2393 2.2123 2.2123 1.8529 1.8529 1.6049 1.6049 1.4678 1.1594 1.1594 1.0868 1.0868 0.4020 0.4020 0.7656 0.7656 0.7682 0.7682 0.7424 0.7424 0.6469 0.6469 0.3163 0.3163 0.4141 0.4141 0.6178 0.4997 0.4997 0.5055 0.0245 0.0290 0.4223 0.3431 0.2993 0.1386 0.1386 0.1553 0.1830 0.1830 free energy = -0.320134388045E+04 energy without entropy= -0.320117456986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 55) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1179189E-03 (-0.2311122E-06) number of electron 1496.0000149 magnetization augmentation part 61.3510566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 10.4117 4.1186 4.1186 1.8013 1.8013 2.2389 2.2135 2.2135 1.6126 1.6126 1.4673 1.1911 1.1911 1.0878 1.0878 0.2491 0.7668 0.7668 0.7459 0.7459 0.7533 0.7533 0.6531 0.6531 0.4788 0.4788 0.3112 0.3112 0.6180 0.3336 0.3336 0.4821 0.4821 0.5055 0.0098 0.0377 0.4203 0.3440 0.3020 0.1421 0.1421 0.1511 0.1832 0.1832 free energy = -0.320134376253E+04 energy without entropy= -0.320117487944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 56) --------------------------------------- eigenvalue-minimisations : 1026 total energy-change (2. order) : 0.8591160E-05 (-0.7356197E-07) number of electron 1496.0000149 magnetization augmentation part 61.3510566 magnetization free energy = -0.320134375394E+04 energy without entropy= -0.320117484066E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3533 2 -54.2540 3 -54.5798 4 -53.8633 5 -53.8844 6 -54.3515 7 -56.7787 8 -56.4714 9 -55.9311 10 -53.7617 11 -55.2941 12 -53.9844 13 -53.6449 14 -53.6275 15 -54.0041 16 -54.9116 17 -54.6510 18 -55.4575 19 -54.5437 20 -54.4251 21 -54.3766 22 -54.2119 23 -55.8252 24 -55.6686 25 -54.0384 26 -53.9797 27 -53.9932 28 -54.0436 29 -54.2935 30 -54.6652 31 -54.4522 32 -54.0530 33 -54.7589 34 -54.3696 35 -55.7559 36 -55.2334 37 -54.0684 38 -53.8479 39 -53.7985 40 -53.6045 41 -53.8307 42 -53.4554 43 -53.7092 44 -54.8903 45 -54.8947 46 -54.7836 47 -54.6632 48 -54.5648 49 -54.9536 50 -57.0348 51 -56.9165 52 -57.8256 53 -54.2381 54 -53.8937 55 -54.1477 56 -53.7700 57 -53.4978 58 -53.9754 59 -54.7589 60 -54.6348 61 -55.4160 62 -54.3497 63 -54.1617 64 -54.4199 65 -54.2401 66 -55.6250 67 -55.2789 68 -53.8554 69 -53.9077 70 -53.9024 71 -53.8830 72 -54.0323 73 -54.1557 74 -53.5898 75 -53.0066 76 -53.0969 77 -52.9717 78 -55.0108 79 -55.1500 80 -53.7086 81 -53.6140 82 -53.7971 83 -53.5978 84 -53.3789 85 -53.4740 86 -54.8729 87 -54.2854 88 -54.0856 89 -53.3400 90 -54.5912 91 -54.0818 92 -54.1421 93 -56.6346 94 -56.8967 95 -56.2465 96 -54.6801 97 -54.0662 98 -54.0097 99 -54.2100 100 -54.6370 101 -54.3279 102 -54.5513 103 -55.0902 104 -55.3834 105 -54.3111 106 -54.0665 107 -54.4018 108 -54.1937 109 -55.6939 110 -55.7675 111 -54.3908 112 -54.9098 113 -54.1132 114 -54.1411 115 -54.7097 116 -54.4088 117 -53.9179 118 -54.1323 119 -53.5502 120 -54.0538 121 -54.3907 122 -54.5468 123 -53.2681 124 -53.5105 125 -53.3625 126 -53.6947 127 -53.2059 128 -53.2575 129 -55.0226 130 -54.9036 131 -54.7442 132 -54.6254 133 -54.7619 134 -54.7435 135 -54.8477 136 -56.9077 137 -57.1619 138 -56.0692 139 -54.6001 140 -54.2367 141 -54.3586 142 -54.8353 143 -53.9585 144 -54.2433 145 -54.9396 146 -54.6730 147 -55.3222 148 -54.1447 149 -54.1635 150 -53.9232 151 -53.8014 152 -54.4917 153 -55.4333 154 -53.9995 155 -53.8159 156 -53.9415 157 -53.7929 158 -54.1558 159 -54.0587 160 -53.8470 161 -53.2732 162 -53.3228 163 -53.1144 164 -55.2259 165 -55.6415 166 -54.3670 167 -54.1950 168 -54.3920 169 -54.4878 170 -52.9708 171 -53.2328 172 -55.4860 173 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-70.6765 482 -69.1480 E-fermi : 1.0915 XC(G=0): -7.6144 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.7860 2.00000 2 -26.2380 2.00000 3 -26.1720 2.00000 4 -25.7439 2.00000 5 -25.2470 2.00000 6 -25.1425 2.00000 7 -24.8983 2.00000 8 -24.7861 2.00000 9 -24.7717 2.00000 10 -24.5501 2.00000 11 -23.9110 2.00000 12 -22.9837 2.00000 13 -22.8914 2.00000 14 -22.8026 2.00000 15 -22.5605 2.00000 16 -22.5453 2.00000 17 -22.4227 2.00000 18 -22.3636 2.00000 19 -22.3042 2.00000 20 -22.2755 2.00000 21 -22.2274 2.00000 22 -22.1861 2.00000 23 -22.0965 2.00000 24 -22.0442 2.00000 25 -21.9615 2.00000 26 -21.8874 2.00000 27 -21.7584 2.00000 28 -21.6375 2.00000 29 -21.6359 2.00000 30 -21.5204 2.00000 31 -21.3109 2.00000 32 -21.1627 2.00000 33 -21.0145 2.00000 34 -20.9125 2.00000 35 -20.5607 2.00000 36 -20.5375 2.00000 37 -20.4915 2.00000 38 -20.4778 2.00000 39 -20.4558 2.00000 40 -20.1039 2.00000 41 -19.8406 2.00000 42 -19.7100 2.00000 43 -19.3780 2.00000 44 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-0.029 0.144 -0.029 0.015 0.110 0.004 -0.049 0.010 0.001 -0.006 -0.014 0.002 0.004 0.166 -0.029 0.001 0.017 -0.004 0.002 0.002 -0.049 -0.029 0.144 -0.006 -0.004 0.015 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald 319.44646 -3732.45932 9999.63483 3992.98049 -5349.81266 477.42259 Hartree 20306.15919 15020.54031 31016.13812 4780.32314 -4368.64338 430.60354 E(xc) -5884.65112 -5877.31414 -5895.43626 -5.60892 -3.65715 1.25041 Local -38574.42136-29135.81220-59364.43437 -8878.90596 9659.69182 -883.68856 n-local -2632.05442 -2631.74935 -2626.98448 2.71618 1.13635 -5.57415 augment 307.73172 308.92882 314.83166 1.65139 -2.76959 0.71308 Kinetic 24209.31619 24073.94531 24654.46990 104.32898 44.50900 -51.36202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 72.8432640 47.3960505 119.5359991 -2.5146899 -19.5456173 -30.6351072 in kB 23.0448566 14.9943196 37.8166738 -0.7955529 -6.1834948 -9.6917905 external PRESSURE = 25.2852833 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------------------- 0.286E+02 0.150E+02 0.176E+02 0.131E-11 -.171E-12 -.303E-11 -.307E+02 -.134E+02 -.168E+02 0.212E+01 -.149E+01 -.854E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 14.60796 6.28376 0.17624 -0.273925 0.040307 -0.072153 15.42373 5.72996 16.47310 0.063805 -0.082160 -0.633053 14.71368 5.41122 15.10105 0.342755 0.009676 0.490839 13.41921 7.09919 0.07165 -0.030688 -0.258246 0.203060 12.76950 6.80542 15.89278 -0.447884 -0.055734 -0.309732 13.16580 5.40503 15.29199 0.189757 -0.289808 0.195220 16.59501 5.18454 0.03717 0.592696 -0.429601 -0.066652 15.80544 6.38992 2.14184 0.644218 1.398249 0.961016 13.09221 5.16707 13.67632 0.205090 -0.138239 -0.242910 13.22659 3.70552 13.30352 -0.010365 0.452919 0.784695 14.47360 2.93641 13.30138 0.286012 -0.047693 -0.161460 14.34059 1.69069 14.08996 0.157939 -0.094511 -0.163018 12.03189 3.00476 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16.68594 12.82277 3.97353 -0.092372 -0.077797 -0.101303 10.14419 6.37216 14.86266 -0.215018 0.290911 0.271533 11.96990 5.64590 13.01339 0.151491 0.157958 0.061555 12.51041 10.36204 5.72699 -0.170993 -0.048407 -0.018034 11.09769 11.11810 7.27417 -0.042597 -0.013419 0.047336 15.19680 5.97456 12.59908 0.034434 -0.436462 -0.273672 14.74132 2.61119 11.80230 0.096033 -0.129361 0.390422 4.76856 14.48227 12.50188 0.169869 -0.037544 -0.096379 6.37214 1.33007 13.59739 0.116881 0.011167 -0.024545 4.41812 8.02712 11.30535 0.081083 -0.063844 0.066269 5.96918 9.52735 12.20328 -0.148866 -0.001586 -0.164129 6.08188 11.70549 12.39722 0.152364 0.108562 -0.101014 8.28546 11.74999 12.19475 0.081445 0.152283 0.378097 14.66665 16.84799 15.06443 0.018807 0.111581 -0.067133 16.85907 5.71273 1.45108 -0.301180 0.078963 -0.164480 13.36445 17.05313 6.30927 -0.111897 0.020118 0.074412 15.39516 9.26596 12.00217 0.192029 -0.096534 0.066500 12.88433 11.28622 16.21338 -0.218921 -0.029654 0.111078 9.18179 1.38032 -0.00914 -0.232192 -0.211675 -0.149469 11.74744 15.65428 11.88479 0.016477 -0.089213 0.150269 4.20988 14.68554 1.22874 -0.968672 -0.170682 0.366222 10.07332 5.37682 10.81794 0.077920 -0.061086 0.037258 2.16579 10.43092 16.99088 -0.200364 0.104811 0.241146 8.47090 12.66001 1.22068 -0.059942 0.152569 -0.269618 5.78396 1.22927 10.76249 0.096252 -0.172036 0.189217 ----------------------------------------------------------------------------------- total drift: 0.082590 0.098630 -0.041470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3201.3437539377 eV energy without entropy= -3201.1748406646 energy(sigma->0) = -3201.28744951 d Force = 0.3573578E+00[-0.580E-01, 0.773E+00] d Energy = 0.3735213E+00-0.162E-01 d Force = 0.2136047E+03[ 0.212E+03, 0.215E+03] d Ewald = 0.2135923E+03 0.124E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5892715E+00 (-0.4156123E+02) number of electron 1496.0000201 magnetization augmentation part 61.3784985 magnetization free energy = -0.320193303407E+04 energy without entropy= -0.320177478987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.1240461E+01 (-0.1201560E+01) number of electron 1496.0000204 magnetization augmentation part 61.3797821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4333 0.4333 free energy = -0.320317349485E+04 energy without entropy= -0.320314467559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2350852E+00 (-0.2922190E+00) number of electron 1496.0000204 magnetization augmentation part 61.3858718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4293 0.6499 0.2087 free energy = -0.320293840961E+04 energy without entropy= -0.320297798229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.3070682E+00 (-0.1752490E+00) number of electron 1496.0000202 magnetization augmentation part 61.3320694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4148 0.7335 0.3067 0.2043 free energy = -0.320263134145E+04 energy without entropy= -0.320252348486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 5) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.7452488E-02 (-0.1002123E+00) number of electron 1496.0000203 magnetization augmentation part 61.3706504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5217 1.1427 0.5452 0.1849 0.2141 free energy = -0.320263879394E+04 energy without entropy= -0.320245357382E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1190189E-01 (-0.8509371E-01) number of electron 1496.0000201 magnetization augmentation part 61.3840850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5855 1.5692 0.6876 0.2817 0.2338 0.1551 free energy = -0.320265069582E+04 energy without entropy= -0.320252593171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 7) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3677502E-01 (-0.4281473E-01) number of electron 1496.0000205 magnetization augmentation part 61.3622032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 1.7844 0.7583 0.3204 0.3204 0.2075 0.1441 free energy = -0.320261392081E+04 energy without entropy= -0.320244664519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 8) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.1131322E-01 (-0.2093331E-01) number of electron 1496.0000201 magnetization augmentation part 61.3551445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6473 2.1608 0.8348 0.6493 0.3659 0.2186 0.1600 0.1414 free energy = -0.320260260758E+04 energy without entropy= -0.320243429228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 9) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.7682219E-02 (-0.2231883E-01) number of electron 1496.0000203 magnetization augmentation part 61.3734869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 2.2568 0.7810 0.7810 0.3897 0.2348 0.1993 0.1650 0.1380 free energy = -0.320259492537E+04 energy without entropy= -0.320248052587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 10) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1933373E-01 (-0.8426628E-02) number of electron 1496.0000202 magnetization augmentation part 61.3683571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6436 2.2676 0.9911 0.9911 0.4482 0.3676 0.2190 0.2057 0.1633 0.1388 free energy = -0.320257559164E+04 energy without entropy= -0.320243781527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 11) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2895422E-02 (-0.1444283E-02) number of electron 1496.0000203 magnetization augmentation part 61.3466047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6061 2.2806 0.8705 0.8705 0.7141 0.4069 0.2400 0.2009 0.1388 0.1766 0.1627 free energy = -0.320257269621E+04 energy without entropy= -0.320243871450E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 12) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) : 0.8014098E-03 (-0.1027824E-02) number of electron 1496.0000203 magnetization augmentation part 61.3608403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5802 2.2839 0.8118 0.6907 0.6907 0.5769 0.3918 0.2470 0.1387 0.1630 0.1985 0.1896 free energy = -0.320257189480E+04 energy without entropy= -0.320244256746E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 13) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.5898234E-03 (-0.1280809E-03) number of electron 1496.0000203 magnetization augmentation part 61.3632850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 2.2956 0.9977 0.9977 0.8317 0.8317 0.3982 0.2699 0.2174 0.2038 0.1387 0.1702 0.1623 free energy = -0.320257248463E+04 energy without entropy= -0.320244525741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 14) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.8307712E-03 (-0.1641794E-03) number of electron 1496.0000203 magnetization augmentation part 61.3537923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6945 2.3820 1.3527 1.3527 0.9764 0.9764 0.4576 0.4576 0.2359 0.2028 0.1387 0.1645 0.1655 0.1655 free energy = -0.320257165386E+04 energy without entropy= -0.320244200688E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 15) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.9247492E-04 (-0.1992255E-03) number of electron 1496.0000203 magnetization augmentation part 61.3490954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6577 2.3594 1.4729 1.0748 0.9036 0.9036 0.4856 0.4856 0.4336 0.2398 0.2034 0.1387 0.1622 0.1726 0.1726 free energy = -0.320257156138E+04 energy without entropy= -0.320244079844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 16) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.2782081E-03 (-0.5756566E-04) number of electron 1496.0000203 magnetization augmentation part 61.3496570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 2.4077 1.6346 0.9893 0.9893 0.8369 0.8369 0.8379 0.4182 0.4182 0.2371 0.2030 0.1387 0.1702 0.1702 0.1625 free energy = -0.320257128317E+04 energy without entropy= -0.320244037593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 17) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1305768E-03 (-0.7698607E-04) number of electron 1496.0000203 magnetization augmentation part 61.3569916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7060 2.4931 1.4921 1.1124 1.1124 1.1305 0.7615 0.7615 0.5252 0.4124 0.4124 0.2373 0.2030 0.1387 0.1625 0.1702 0.1702 free energy = -0.320257115260E+04 energy without entropy= -0.320244183191E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 18) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.1271246E-03 (-0.1856817E-04) number of electron 1496.0000203 magnetization augmentation part 61.3591915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 2.5225 1.5117 1.5117 1.1299 0.8777 0.8777 0.7872 0.7872 0.4623 0.4623 0.3817 0.2373 0.2030 0.1387 0.1625 0.1702 0.1702 free energy = -0.320257127972E+04 energy without entropy= -0.320244469505E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 19) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) : 0.5793478E-04 (-0.8048083E-05) number of electron 1496.0000203 magnetization augmentation part 61.3577508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7739 2.4823 1.9547 1.9547 0.8925 0.8925 0.9302 0.9302 0.7731 0.7731 0.4494 0.4494 0.3663 0.2373 0.2030 0.1387 0.1625 0.1702 0.1702 free energy = -0.320257122179E+04 energy without entropy= -0.320244355367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 20) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) : 0.7603026E-05 (-0.4415611E-05) number of electron 1496.0000203 magnetization augmentation part 61.3577508 magnetization free energy = -0.320257121418E+04 energy without entropy= -0.320244435868E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3169 2 -54.2306 3 -54.5898 4 -53.8322 5 -53.8491 6 -54.3455 7 -56.7770 8 -56.4742 9 -55.9332 10 -53.8464 11 -55.3648 12 -54.0014 13 -53.6697 14 -53.6633 15 -54.0089 16 -54.9100 17 -54.6403 18 -55.4446 19 -54.5188 20 -54.4079 21 -54.3590 22 -54.2081 23 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414 -37.7895 415 -37.6829 416 -38.2827 417 -38.0380 418 -37.8422 419 -38.1158 420 -37.3766 421 -37.4918 422 -37.2722 423 -36.5032 424 -37.3121 425 -37.0993 426 -37.1566 427 -36.3367 428 -36.6002 429 -36.9172 430 -37.1161 431 -37.0021 432 -37.1489 433 -37.0285 434 -39.3065 435 -75.4611 436 -75.1323 437 -76.8472 438 -76.3669 439 -75.7789 440 -75.5679 441 -76.8869 442 -76.9688 443 -75.5517 444 -76.9532 445 -77.0228 446 -73.6890 447 -75.9425 448 -76.0613 449 -76.0500 450 -77.3786 451 -75.6047 452 -75.2931 453 -76.8018 454 -78.3121 455 -74.8486 456 -74.2277 457 -76.8998 458 -77.5950 459 -74.4681 460 -79.9908 461 -80.8491 462 -81.0094 463 -80.6210 464 -79.1568 465 -80.4827 466 -81.0944 467 -80.3451 468 -80.9784 469 -81.4417 470 -80.9676 471 -70.6985 472 -69.7701 473 -70.8440 474 -70.6237 475 -70.9099 476 -70.5266 477 -70.8738 478 -70.4367 479 -70.1959 480 -70.1842 481 -70.6859 482 -69.3711 E-fermi : 1.0696 XC(G=0): -7.6169 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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-0.004 0.015 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald 265.87375 -3714.10903 9770.66634 3931.29253 -5288.75471 486.89686 Hartree 20247.48459 15036.80465 30793.99827 4742.92237 -4329.47847 435.04689 E(xc) -5884.66951 -5877.35050 -5895.50095 -5.73442 -3.58620 1.24308 Local -38462.79404-29172.26911-58911.25244 -8784.64884 9563.18688 -897.26894 n-local -2633.42515 -2631.99840 -2627.92979 2.91276 0.53778 -5.96273 augment 307.87078 308.88460 314.57700 1.77115 -2.85728 0.75119 Kinetic 24211.75168 24072.32344 24652.57160 106.66446 42.45209 -48.94239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 73.4087023 43.6022696 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6.60118 10.73381 15.05813 0.149615 -0.130346 -0.328173 5.70027 14.33397 14.30329 0.493424 -0.073998 -0.023312 6.95459 15.12391 16.45564 0.244089 0.186614 -0.511561 7.32895 10.81522 1.02527 0.212338 -0.078328 0.128009 9.26552 14.60511 0.67703 0.006534 -0.112266 -0.056313 8.35345 11.45926 5.57157 -0.127695 -0.024664 0.073982 7.78414 11.04213 3.21872 0.150316 -0.016872 -0.033144 9.41153 14.94700 2.28771 0.140679 0.015438 -0.001895 9.95371 15.30653 4.64227 -0.010241 0.112195 0.008594 5.84498 11.19389 7.90966 0.277134 0.005860 0.278815 8.22878 11.34528 7.45298 0.170385 0.272046 -0.094444 7.60658 15.45160 6.54199 -0.191542 -0.023200 -0.162334 5.11122 15.24765 6.93459 -0.300980 0.011212 0.041647 0.93572 14.47733 5.58961 -0.307821 0.423002 -0.140792 2.57487 11.49387 6.85002 -0.554351 -0.133681 -0.146316 1.00062 10.47804 5.31604 -0.085033 0.183580 -0.202684 0.87087 9.17712 1.69119 0.128392 -0.092530 0.152424 16.77658 10.16228 3.54818 -0.010628 0.039439 0.120328 0.07936 14.05350 1.76524 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11.08931 -0.05067 0.82478 -2.008311 0.566252 0.844919 14.83291 15.52487 2.16130 -0.089393 -0.301295 0.116323 16.36706 8.60709 0.23881 -0.218106 0.040272 -0.188750 6.49844 15.04114 1.07164 0.922609 -0.050407 0.528794 1.91125 15.14078 0.93076 -1.969119 -0.081157 0.595995 1.46453 16.53994 10.02480 0.368733 0.353730 0.514352 4.82202 -0.02565 2.77572 -0.130075 0.222940 0.226074 3.43683 12.14404 16.01938 0.145288 0.833552 0.120025 1.80179 8.12436 0.46256 0.237836 0.433387 -0.458955 14.45591 3.00821 8.58880 -0.013670 -0.240806 -0.060518 4.59663 12.52471 6.17546 0.115462 -0.079062 -0.036392 7.87926 1.41939 11.63663 -0.011577 -0.353806 0.075382 3.91421 0.56517 9.60332 -1.039522 0.285098 -0.599282 9.32211 13.70840 6.59279 -0.118765 0.093997 -0.148994 16.68254 12.81294 3.97408 -0.088078 -0.100586 -0.007822 10.11723 6.39214 14.90015 -0.102690 0.203575 0.292700 11.96114 5.64770 13.03787 0.245857 0.124617 0.195529 12.48953 10.36485 5.72473 -0.147709 -0.049749 -0.034707 11.08829 11.12397 7.27659 -0.037089 -0.006073 0.075694 15.18399 5.98300 12.58173 -0.055118 -0.469234 -0.231169 14.76601 2.61591 11.81184 0.005391 -0.112159 0.369100 4.76262 14.48450 12.50233 0.258077 -0.022700 -0.051633 6.42305 1.36413 13.62750 0.017230 -0.125602 -0.025640 4.41179 8.00444 11.31216 0.064323 -0.071795 0.052352 5.95002 9.51690 12.20512 -0.169058 -0.033364 -0.142201 6.10224 11.69970 12.39972 0.100491 0.064435 -0.096726 8.30664 11.76591 12.19318 -0.068017 0.256696 0.523300 14.66985 16.85181 15.07743 0.208458 0.198427 -0.100875 16.85766 5.71641 1.44084 -0.061232 -0.028314 -0.241871 13.35210 17.05620 6.31786 -0.034799 -0.057468 0.033666 15.39889 9.26424 11.99465 0.126337 0.046543 0.021104 12.86865 11.29398 16.20906 -0.202240 -0.077653 0.181323 9.17715 1.36402 -0.02950 -0.305281 0.032184 -0.314613 11.73987 15.66241 11.88493 0.125639 0.036759 0.024297 4.19262 14.70147 1.22655 -0.205846 -0.125938 0.539907 10.07738 5.37985 10.83330 0.067285 -0.090374 0.043333 2.16248 10.41449 17.00076 -0.197678 0.046692 0.193557 8.48958 12.65399 1.21237 -0.027763 0.124754 -0.103094 5.78586 1.22503 10.77821 -0.032510 0.282538 0.188493 ----------------------------------------------------------------------------------- total drift: 0.022230 -0.011872 -0.024080 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3202.5712141834 eV energy without entropy= -3202.4443586849 energy(sigma->0) = -3202.52892902 d Force = 0.1232803E+01[ 0.585E+00, 0.188E+01] d Energy = 0.1227460E+01 0.534E-02 d Force = 0.2642268E+03[ 0.262E+03, 0.266E+03] d Ewald = 0.2641912E+03 0.356E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.227460 1 .order -1.232803 -1.880627 -0.584979 (g-gl).g = 0.764E+01 g.g = 0.802E+01 gl.gl = 0.833E+01 g(Force) = 0.802E+01 g(Stress)= 0.000E+00 ortho =-0.302E+00 gamma = 0.91807 trial = 0.24280 opt step = 0.35655 (harmonic = 0.35242) maximal distance =0.08788930 next E = -3202.707701 (d E = -1.36395) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.8617782E-02 (-0.9127086E+01) number of electron 1496.0000170 magnetization augmentation part 61.3637090 magnetization free energy = -0.320256260400E+04 energy without entropy= -0.320242976553E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.3058343E+00 (-0.2863009E+00) number of electron 1496.0000168 magnetization augmentation part 61.3849224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3368 0.3368 free energy = -0.320286843831E+04 energy without entropy= -0.320281698322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1242277E+00 (-0.6272949E-01) number of electron 1496.0000171 magnetization augmentation part 61.3532218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4126 0.6454 0.1798 free energy = -0.320274421057E+04 energy without entropy= -0.320264985437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2320029E-01 (-0.4523267E-01) number of electron 1496.0000170 magnetization augmentation part 61.3839996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4717 0.9656 0.2973 0.1523 free energy = -0.320272101028E+04 energy without entropy= -0.320259081197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 5) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.6938224E-02 (-0.2980134E-01) number of electron 1496.0000170 magnetization augmentation part 61.2867204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4282 1.1163 0.3349 0.1706 0.0909 free energy = -0.320272794850E+04 energy without entropy= -0.320255449648E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 6) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.1632258E-01 (-0.3784877E-01) number of electron 1496.0000169 magnetization augmentation part 61.3807212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5061 1.4731 0.5837 0.2293 0.1538 0.0907 free energy = -0.320271162592E+04 energy without entropy= -0.320258055619E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 7) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) : 0.4345362E-02 (-0.1534326E-01) number of electron 1496.0000170 magnetization augmentation part 61.3800583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6069 1.9990 0.8989 0.2952 0.2035 0.1403 0.1048 free energy = -0.320270728056E+04 energy without entropy= -0.320259994051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 8) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.5731994E-02 (-0.1131635E-01) number of electron 1496.0000170 magnetization augmentation part 61.3741988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5867 2.1606 0.9542 0.3634 0.2215 0.1034 0.1698 0.1343 free energy = -0.320271301255E+04 energy without entropy= -0.320255869291E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 9) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1195112E-01 (-0.3589776E-02) number of electron 1496.0000170 magnetization augmentation part 61.3804958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6010 2.2634 0.8782 0.7530 0.2958 0.2152 0.1049 0.1324 0.1652 free energy = -0.320270106143E+04 energy without entropy= -0.320256531912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 10) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2012123E-02 (-0.7898843E-03) number of electron 1496.0000170 magnetization augmentation part 61.3796545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5820 2.2906 0.8924 0.8924 0.3172 0.2230 0.2230 0.1046 0.1325 0.1623 free energy = -0.320269904930E+04 energy without entropy= -0.320257357716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 11) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1147379E-02 (-0.5078722E-03) number of electron 1496.0000170 magnetization augmentation part 61.3715990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5432 2.2940 0.8739 0.8739 0.3432 0.2725 0.2116 0.1048 0.1310 0.1732 0.1540 free energy = -0.320269790192E+04 energy without entropy= -0.320256866113E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 12) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) : 0.3332114E-03 (-0.1022804E-03) number of electron 1496.0000170 magnetization augmentation part 61.3696346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5126 2.2965 0.8935 0.8935 0.3688 0.2821 0.2147 0.1047 0.1316 0.1742 0.1565 0.1224 free energy = -0.320269756871E+04 energy without entropy= -0.320256827221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 13) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.1226826E-03 (-0.6723879E-05) number of electron 1496.0000170 magnetization augmentation part 61.3698436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4875 2.2969 0.8927 0.8927 0.3686 0.2831 0.2150 0.1047 0.1317 0.1737 0.1568 0.1673 0.1673 free energy = -0.320269769139E+04 energy without entropy= -0.320256837730E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 14) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) : 0.1416904E-04 (-0.1792582E-06) number of electron 1496.0000170 magnetization augmentation part 61.3698497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6816 2.3028 1.3488 1.3488 0.9515 0.9515 0.5526 0.3329 0.2906 0.2154 0.1047 0.1319 0.1728 0.1571 free energy = -0.320269767723E+04 energy without entropy= -0.320256840362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 15) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6963736E-03 (-0.1338682E-03) number of electron 1496.0000170 magnetization augmentation part 61.3622806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.3122 1.4516 1.4516 0.9795 0.9795 0.5533 0.3122 0.3122 0.2983 0.2150 0.1047 0.1319 0.1728 0.1571 free energy = -0.320269698085E+04 energy without entropy= -0.320256536388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 16) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1821395E-03 (-0.1121970E-03) number of electron 1496.0000170 magnetization augmentation part 61.3568471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6438 2.3436 1.2119 1.2119 1.0331 1.0331 0.6221 0.6221 0.3425 0.2917 0.2150 0.1047 0.1319 0.1728 0.1574 0.1634 free energy = -0.320269716299E+04 energy without entropy= -0.320256417063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 17) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) : 0.3202580E-04 (-0.2022462E-04) number of electron 1496.0000170 magnetization augmentation part 61.3563938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 2.3797 1.1125 1.1125 1.2232 1.2232 0.8987 0.8987 0.5915 0.3332 0.2913 0.2152 0.1047 0.1319 0.1727 0.1572 0.1643 free energy = -0.320269713097E+04 energy without entropy= -0.320256311488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 18) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.2625256E-03 (-0.2788596E-04) number of electron 1496.0000170 magnetization augmentation part 61.3616164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.4650 1.1756 1.1756 1.3245 1.3245 0.9869 0.9869 0.5339 0.5339 0.3366 0.2912 0.2152 0.1047 0.1319 0.1727 0.1572 0.1642 free energy = -0.320269686844E+04 energy without entropy= -0.320256560999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 19) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.5117628E-04 (-0.1587003E-04) number of electron 1496.0000170 magnetization augmentation part 61.3640300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 2.5305 1.1639 1.1639 1.5471 1.3259 0.8888 0.8888 0.7260 0.7260 0.5426 0.3348 0.2913 0.2152 0.1047 0.1319 0.1727 0.1572 0.1641 free energy = -0.320269691962E+04 energy without entropy= -0.320256683578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 20) --------------------------------------- eigenvalue-minimisations : 1395 total energy-change (2. order) :-0.6333736E-05 (-0.1139279E-05) number of electron 1496.0000170 magnetization augmentation part 61.3640300 magnetization free energy = -0.320269692595E+04 energy without entropy= -0.320256680726E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3083 2 -54.2264 3 -54.6036 4 -53.8310 5 -53.8542 6 -54.3499 7 -56.7808 8 -56.4799 9 -55.9419 10 -53.8788 11 -55.3937 12 -54.0055 13 -53.6794 14 -53.6746 15 -54.0064 16 -54.9061 17 -54.6311 18 -55.4357 19 -54.5041 20 -54.3963 21 -54.3482 22 -54.2039 23 -55.8206 24 -55.7130 25 -54.0684 26 -54.0247 27 -54.0284 28 -54.0771 29 -54.3177 30 -54.7209 31 -54.4717 32 -54.0656 33 -54.7845 34 -54.4093 35 -55.8210 36 -55.2424 37 -54.0768 38 -53.8512 39 -53.8013 40 -53.6175 41 -53.8635 42 -53.5025 43 -53.7189 44 -54.9343 45 -54.9329 46 -54.8158 47 -54.7016 48 -54.5975 49 -54.9890 50 -57.0954 51 -57.0081 52 -57.8468 53 -54.2415 54 -53.8973 55 -54.1403 56 -53.7772 57 -53.5088 58 -53.9753 59 -54.7443 60 -54.6279 61 -55.3999 62 -54.3294 63 -54.1357 64 -54.3961 65 -54.2149 66 -55.5969 67 -55.2675 68 -53.8473 69 -53.8959 70 -53.8980 71 -53.8796 72 -54.0246 73 -54.1708 74 -53.6398 75 -53.0661 76 -53.1625 77 -53.0311 78 -55.0760 79 -55.1540 80 -53.6850 81 -53.6052 82 -53.8049 83 -53.6149 84 -53.3749 85 -53.4910 86 -54.8538 87 -54.1911 88 -53.9991 89 -53.2438 90 -54.4402 91 -53.9803 92 -54.0881 93 -56.5022 94 -56.6726 95 -56.2594 96 -54.7235 97 -54.0855 98 -54.0319 99 -54.2350 100 -54.6850 101 -54.3486 102 -54.5621 103 -55.1211 104 -55.3759 105 -54.3028 106 -54.0411 107 -54.3898 108 -54.1456 109 -55.6456 110 -55.5765 111 -54.1672 112 -54.6418 113 -53.9441 114 -53.9816 115 -54.4384 116 -54.2748 117 -53.8371 118 -54.0375 119 -53.4344 120 -54.0077 121 -54.2879 122 -54.5568 123 -53.2887 124 -53.5515 125 -53.3862 126 -53.7339 127 -53.1249 128 -53.1597 129 -55.0556 130 -54.8710 131 -54.6865 132 -54.5967 133 -54.7427 134 -54.7672 135 -54.8800 136 -57.0175 137 -57.1530 138 -56.1683 139 -54.6377 140 -54.3391 141 -54.3887 142 -54.8466 143 -53.9725 144 -54.2694 145 -54.9950 146 -54.7143 147 -55.2563 148 -54.1006 149 -54.0747 150 -53.9061 151 -53.7474 152 -54.3372 153 -55.5089 154 -54.0469 155 -53.8949 156 -53.9856 157 -53.8379 158 -54.2171 159 -54.0871 160 -53.8365 161 -53.2639 162 -53.3415 163 -53.1412 164 -55.2364 165 -55.6239 166 -54.3423 167 -54.1591 168 -54.3753 169 -54.4674 170 -52.9724 171 -53.2402 172 -55.4708 173 -54.4040 174 -54.5027 175 -54.3090 176 -54.1984 177 -54.1940 178 -54.3981 179 -56.8175 180 -56.5154 181 -57.2247 182 -53.5976 183 -53.4710 184 -53.4237 185 -53.2664 186 -53.2259 187 -53.2733 188 -54.0235 189 -53.8277 190 -54.7772 191 -54.0431 192 -53.8284 193 -53.8243 194 -53.7484 195 -55.2387 196 -55.3507 197 -54.3994 198 -54.1715 199 -53.9967 200 -54.4946 201 -54.8895 202 -54.4891 203 -54.4989 204 -54.4146 205 -55.1026 206 -53.5865 207 -54.3195 208 -55.7777 209 -54.2781 210 -54.0765 211 -54.0512 212 -54.0293 213 -53.4006 214 -53.4630 215 -55.1159 216 -53.3614 217 -54.6523 218 -54.8944 219 -54.2089 220 -55.8116 221 -55.4026 222 -56.2523 223 -55.4795 224 -58.0711 225 -54.4708 226 -54.3438 227 -54.1704 228 -54.3405 229 -54.1150 230 -53.8322 231 -54.8682 232 -54.4742 233 -55.3370 234 -54.2952 235 -54.1514 236 -54.2885 237 -54.2742 238 -55.5290 239 -55.6039 240 -54.5073 241 -54.8354 242 -54.9304 243 -54.9776 244 -56.3262 245 -53.8731 246 -54.4793 247 -54.4168 248 -54.4377 249 -54.0552 250 -54.6207 251 -55.1669 252 -53.8300 253 -53.5460 254 -53.8653 255 -53.9094 256 -53.0179 257 -53.2716 258 -54.9483 259 -37.4624 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414 -37.8193 415 -37.6922 416 -38.2585 417 -38.0293 418 -37.8396 419 -38.1612 420 -37.3929 421 -37.5189 422 -37.2606 423 -36.5052 424 -37.3351 425 -37.0963 426 -37.1436 427 -36.3057 428 -36.5871 429 -36.8767 430 -37.1225 431 -36.9609 432 -37.1731 433 -37.0233 434 -39.3474 435 -75.4901 436 -75.1830 437 -76.8490 438 -76.3885 439 -75.8045 440 -75.6117 441 -76.8804 442 -76.9794 443 -75.4943 444 -76.9317 445 -76.9961 446 -73.6883 447 -76.0859 448 -76.1082 449 -76.0634 450 -77.3823 451 -75.5617 452 -75.2418 453 -76.7998 454 -78.2852 455 -74.7161 456 -74.2068 457 -76.9038 458 -77.6007 459 -74.4768 460 -79.9596 461 -80.8514 462 -81.0151 463 -80.6529 464 -79.2065 465 -80.4852 466 -81.0907 467 -80.3556 468 -80.9713 469 -81.4488 470 -80.9310 471 -70.6872 472 -69.7500 473 -70.8410 474 -70.6227 475 -70.9124 476 -70.5030 477 -70.8736 478 -70.3518 479 -70.1986 480 -70.2338 481 -70.6862 482 -69.4718 E-fermi : 1.0624 XC(G=0): -7.6180 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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15.05165 0.157767 -0.120679 -0.325324 5.69829 14.34226 14.30715 0.437958 -0.073891 -0.040532 6.94617 15.11841 16.46489 0.331162 0.126039 -0.666078 7.33883 10.81254 1.02094 0.205685 -0.095114 0.131880 9.27716 14.60196 0.67549 -0.000287 -0.105163 -0.063303 8.35852 11.46325 5.57312 -0.135338 -0.023827 0.065054 7.79211 11.03983 3.21930 0.156418 -0.006640 -0.035535 9.42068 14.94215 2.28331 0.156998 0.079737 -0.045576 9.95711 15.30901 4.63709 -0.000733 0.137492 0.015433 5.85434 11.19038 7.91780 0.300802 0.071106 0.290942 8.23843 11.34891 7.45996 0.141557 0.318514 -0.112031 7.60002 15.45322 6.54033 -0.177472 -0.036689 -0.135820 5.10758 15.23803 6.93286 -0.366231 0.159017 -0.018406 0.94377 14.48223 5.58799 -0.351243 0.411456 -0.169622 2.57014 11.49156 6.86806 -0.496961 -0.164752 -0.145951 1.00469 10.47891 5.31421 -0.083591 0.250592 -0.162745 0.87207 9.17118 1.69920 0.139220 -0.105592 0.139757 16.78112 10.15840 3.55652 -0.027995 0.017278 0.141577 0.06977 14.04667 1.76218 0.006007 -0.072577 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-2.728484 -0.131947 0.041576 14.83622 15.52847 2.15055 -0.112155 -0.338886 0.089525 16.37021 8.60639 0.23550 -0.218055 0.051423 -0.251941 6.48673 15.04263 1.06421 2.403819 -0.351774 1.055362 1.91370 15.13586 0.91764 -3.177593 -0.154122 0.991104 1.46448 16.54314 10.02465 0.463323 0.170618 0.468903 4.82345 -0.02490 2.77976 -0.189637 0.184165 0.246807 3.43021 12.13968 16.01684 -0.003430 0.326731 0.151453 1.80167 8.11347 0.47362 0.413511 0.895148 -0.912031 14.45715 3.00941 8.59220 -0.005432 -0.267303 -0.022582 4.60663 12.51143 6.17348 0.198831 0.072974 -0.063611 7.89838 1.42288 11.63409 -1.125029 -1.155147 -0.422234 3.91804 0.56360 9.60521 -1.013243 0.330448 -0.583182 9.32196 13.71602 6.59167 -0.111945 0.088015 -0.205759 16.68095 12.80834 3.97434 -0.085905 -0.109264 0.035965 10.10459 6.40150 14.91772 -0.090291 0.208075 0.275156 11.95704 5.64855 13.04934 0.276083 0.116106 0.262702 12.47975 10.36616 5.72367 -0.138394 -0.050077 -0.043486 11.08388 11.12672 7.27772 -0.036315 -0.002951 0.088929 15.17799 5.98696 12.57360 -0.098656 -0.486120 -0.202747 14.77758 2.61812 11.81631 -0.034864 -0.104755 0.354097 4.75983 14.48555 12.50254 0.300056 -0.017003 -0.031272 6.44691 1.38008 13.64161 -0.042253 -0.198403 -0.032679 4.40882 7.99382 11.31535 0.059945 -0.074385 0.050080 5.94104 9.51200 12.20599 -0.175368 -0.052788 -0.132189 6.11178 11.69698 12.40088 0.080286 0.044445 -0.093523 8.31656 11.77338 12.19245 -0.134269 0.301031 0.588146 14.67135 16.85359 15.08352 0.298706 0.236802 -0.116693 16.85699 5.71813 1.43605 0.048153 -0.076749 -0.281549 13.34631 17.05764 6.32189 0.000314 -0.093982 0.014275 15.40063 9.26343 11.99113 0.096141 0.110978 0.001139 12.86130 11.29761 16.20703 -0.196541 -0.097264 0.212682 9.17498 1.35638 -0.03903 -0.355906 0.161693 -0.395072 11.73633 15.66622 11.88500 0.189713 0.094018 -0.039410 4.18453 14.70894 1.22552 0.127904 -0.123794 0.642120 10.07928 5.38128 10.84050 0.061671 -0.100838 0.044282 2.16093 10.40679 17.00540 -0.197837 0.023178 0.173247 8.49833 12.65117 1.20848 -0.011961 0.111366 -0.027095 5.78675 1.22304 10.78558 -0.129619 0.500453 0.171547 ----------------------------------------------------------------------------------- total drift: 0.008844 -0.018755 -0.068610 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3202.6969259502 eV energy without entropy= -3202.5668072565 energy(sigma->0) = -3202.65355305 d Force = 0.1247819E+00[-0.245E-01, 0.274E+00] d Energy = 0.1257118E+00-0.930E-03 d Force = 0.1223364E+03[ 0.122E+03, 0.123E+03] d Ewald = 0.1223311E+03 0.535E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5863467E+00 (-0.2717682E+02) number of electron 1495.9999984 magnetization augmentation part 61.3559575 magnetization free energy = -0.320328326633E+04 energy without entropy= -0.320317136670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.6725481E+00 (-0.7057640E+00) number of electron 1495.9999980 magnetization augmentation part 61.3689806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4205 0.4205 free energy = -0.320395581447E+04 energy without entropy= -0.320392260393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.8420649E-01 (-0.1520315E+00) number of electron 1495.9999984 magnetization augmentation part 61.3137688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5007 0.8374 0.1640 free energy = -0.320387160797E+04 energy without entropy= -0.320379604320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.7509186E-01 (-0.2009477E+00) number of electron 1495.9999981 magnetization augmentation part 61.3936914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5268 1.0098 0.4085 0.1621 free energy = -0.320379651612E+04 energy without entropy= -0.320365491114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 5) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.9553719E-02 (-0.6505637E-01) number of electron 1495.9999982 magnetization augmentation part 61.3560509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5560 1.1670 0.6944 0.1812 0.1812 free energy = -0.320378696240E+04 energy without entropy= -0.320362509606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 6) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.2861926E-01 (-0.4843433E-01) number of electron 1495.9999982 magnetization augmentation part 61.3621454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 1.7500 0.9535 0.3773 0.1942 0.1467 free energy = -0.320375834314E+04 energy without entropy= -0.320367491872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 7) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2852245E-01 (-0.4731795E-01) number of electron 1495.9999979 magnetization augmentation part 61.2314573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 2.1126 0.9586 0.2582 0.2088 0.1643 0.1427 free energy = -0.320378686559E+04 energy without entropy= -0.320361375999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.6430926E-01 (-0.4466520E-01) number of electron 1495.9999982 magnetization augmentation part 61.3600031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6425 2.2215 0.8938 0.6254 0.2619 0.2079 0.1504 0.1368 free energy = -0.320372255633E+04 energy without entropy= -0.320357054704E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 9) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2057822E-01 (-0.6390065E-02) number of electron 1495.9999982 magnetization augmentation part 61.3679162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6278 2.2913 0.8959 0.8959 0.2776 0.1851 0.1851 0.1456 0.1456 free energy = -0.320374313455E+04 energy without entropy= -0.320361677326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 10) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.7159612E-02 (-0.3017227E-02) number of electron 1495.9999982 magnetization augmentation part 61.3656370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 2.3025 1.0058 1.0058 0.5434 0.2512 0.2128 0.1782 0.1463 0.1355 free energy = -0.320373597494E+04 energy without entropy= -0.320360411734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2996535E-02 (-0.6726106E-03) number of electron 1495.9999982 magnetization augmentation part 61.3669203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6453 2.3042 1.1561 1.1561 0.6766 0.2556 0.2556 0.1925 0.1731 0.1418 0.1418 free energy = -0.320373297840E+04 energy without entropy= -0.320360173575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 12) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3907375E-02 (-0.6049558E-03) number of electron 1495.9999982 magnetization augmentation part 61.3648380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 2.3015 1.1777 1.1777 0.6370 0.3364 0.2729 0.1944 0.1361 0.1460 0.1720 0.1720 free energy = -0.320372907103E+04 energy without entropy= -0.320360954298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 13) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.1711381E-02 (-0.1430334E-03) number of electron 1495.9999982 magnetization augmentation part 61.3599103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5601 2.3021 1.1742 1.1742 0.6315 0.3277 0.2760 0.1937 0.1356 0.1464 0.1709 0.1709 0.0178 free energy = -0.320372735965E+04 energy without entropy= -0.320360860413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 14) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.1935444E-03 (-0.1540263E-04) number of electron 1495.9999982 magnetization augmentation part 61.3601331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5187 2.3020 1.1748 1.1748 0.6315 0.3266 0.2763 0.1937 0.1355 0.1465 0.1707 0.1707 0.0106 0.0287 free energy = -0.320372755319E+04 energy without entropy= -0.320360890594E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 15) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) : 0.3651061E-04 (-0.4330809E-06) number of electron 1495.9999982 magnetization augmentation part 61.3601523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4994 2.3017 1.1742 1.1742 0.6292 0.3341 0.2744 0.1938 0.1722 0.1722 0.1460 0.1362 0.0952 0.0952 0.0936 free energy = -0.320372751668E+04 energy without entropy= -0.320360890009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 16) --------------------------------------- eigenvalue-minimisations : 1242 total energy-change (2. order) :-0.6193663E-04 (-0.2221985E-05) number of electron 1495.9999982 magnetization augmentation part 61.3605615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5185 2.3030 1.1744 1.1744 0.6274 0.3276 0.2693 0.2693 0.2970 0.2970 0.1969 0.1969 0.1384 0.1439 0.1928 0.1689 free energy = -0.320372757862E+04 energy without entropy= -0.320360928844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 17) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4081617E-04 (-0.8715485E-05) number of electron 1495.9999982 magnetization augmentation part 61.3609625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 2.3084 1.1590 1.1590 0.7196 0.7103 0.7103 0.6961 0.2737 0.2737 0.2584 0.1381 0.1442 0.2007 0.1898 0.1751 0.1638 free energy = -0.320372761943E+04 energy without entropy= -0.320360984659E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 18) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.1340838E-02 (-0.2689926E-03) number of electron 1495.9999982 magnetization augmentation part 61.3636955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5728 2.3119 1.1611 1.1611 0.8036 0.7511 0.7511 0.6818 0.3303 0.2566 0.2566 0.2651 0.1382 0.1440 0.1927 0.1832 0.1832 0.1659 free energy = -0.320372896027E+04 energy without entropy= -0.320361098627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 19) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.9043774E-03 (-0.1259211E-03) number of electron 1495.9999982 magnetization augmentation part 61.3634805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5833 2.3092 0.9030 1.1584 1.1584 0.7793 0.7793 0.6808 0.4511 0.4511 0.2795 0.2795 0.2597 0.1382 0.1441 0.1962 0.1870 0.1800 0.1649 free energy = -0.320372986465E+04 energy without entropy= -0.320361124576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 20) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5433318E-03 (-0.9168980E-05) number of electron 1495.9999982 magnetization augmentation part 61.3641351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 2.3104 1.1631 1.1912 1.1912 1.1359 1.1359 0.7843 0.7843 0.6938 0.4788 0.2728 0.2728 0.2604 0.1382 0.1441 0.1952 0.1846 0.1826 0.1651 free energy = -0.320373040798E+04 energy without entropy= -0.320361137917E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 21) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.5776377E-02 (-0.4378935E-03) number of electron 1495.9999982 magnetization augmentation part 61.3664119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 2.3303 1.7978 1.7978 1.3575 1.1249 1.1249 0.8725 0.8725 0.6453 0.5604 0.5604 0.2727 0.2727 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320373618436E+04 energy without entropy= -0.320361298234E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 22) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1820888E-01 (-0.1535250E-02) number of electron 1495.9999982 magnetization augmentation part 61.3693367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 2.3265 1.8600 1.8600 1.3841 1.1336 1.1336 0.8402 0.8402 0.6746 0.4776 0.4776 0.3766 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320375439324E+04 energy without entropy= -0.320361986128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 23) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.1645882E-02 (-0.2075658E-03) number of electron 1495.9999982 magnetization augmentation part 61.3699059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 2.3258 1.9465 1.9465 1.4179 1.1298 1.1298 0.8528 0.8528 0.6397 0.5887 0.5887 0.4192 0.4192 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320375603912E+04 energy without entropy= -0.320361948372E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 24) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.2886848E-02 (-0.2536719E-04) number of electron 1495.9999982 magnetization augmentation part 61.3703088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 2.3207 1.7492 1.7492 1.9405 1.9405 1.1771 1.1771 0.9478 0.9478 0.8111 0.6666 0.6666 0.5623 0.5623 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320375892597E+04 energy without entropy= -0.320362050430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 25) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2430349E-01 (-0.1003433E-02) number of electron 1495.9999982 magnetization augmentation part 61.3580646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 1.9283 1.9283 2.3113 2.1467 2.1467 1.1697 1.1697 0.9563 0.9563 0.8178 0.6576 0.6576 0.5600 0.5600 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1651 0.1847 0.1824 0.2368 free energy = -0.320373462248E+04 energy without entropy= -0.320361335279E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 26) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.1521996E-02 (-0.3067796E-02) number of electron 1495.9999981 magnetization augmentation part 61.3050054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 2.4431 1.8507 2.3214 1.8968 1.8968 1.0470 1.0470 1.0417 1.0417 0.8865 0.6496 0.6496 0.6400 0.5480 0.2728 0.2728 0.2604 0.3045 0.1382 0.1441 0.1651 0.1953 0.1824 0.1847 0.1898 free energy = -0.320373310048E+04 energy without entropy= -0.320358437533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 27) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.4015175E-01 (-0.1816671E-01) number of electron 1495.9999980 magnetization augmentation part 61.1775263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7595 1.9779 1.9779 2.3472 1.5591 1.5591 1.2180 1.2180 0.9442 0.8329 0.8329 0.6553 0.6553 0.6617 0.6617 0.5386 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 0.1455 0.1455 free energy = -0.320377325223E+04 energy without entropy= -0.320355914325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 28) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.6741077E-01 (-0.2593020E-01) number of electron 1495.9999981 magnetization augmentation part 61.3218082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.4018 1.6763 1.6763 1.3454 1.3454 1.3516 1.3516 0.9488 0.9488 0.6252 0.6252 0.7001 0.7001 0.5228 0.5169 0.5169 0.2817 0.2817 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320370584146E+04 energy without entropy= -0.320356775836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 29) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.1552017E-01 (-0.2023511E-02) number of electron 1495.9999982 magnetization augmentation part 61.3548247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 2.5072 1.7077 1.2292 1.2292 1.0755 1.0755 1.2589 0.9448 0.9448 0.6197 0.6197 0.7881 0.6983 0.6983 0.4798 0.4798 0.5642 0.5642 0.5423 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372136163E+04 energy without entropy= -0.320360204150E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 30) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.5120595E-02 (-0.3127917E-03) number of electron 1495.9999982 magnetization augmentation part 61.3612493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.5440 1.7758 1.2557 1.2557 1.1594 1.1594 1.1833 0.9849 0.9849 0.9179 0.9179 0.6113 0.6113 0.6554 0.6554 0.4379 0.4379 0.5510 0.5510 0.5329 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372648223E+04 energy without entropy= -0.320360773198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 31) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.2485798E-03 (-0.9433776E-04) number of electron 1495.9999982 magnetization augmentation part 61.3594877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7422 2.5812 1.7491 1.1887 1.1887 1.2744 1.2744 1.2446 1.0840 1.0840 0.9527 0.9527 0.8503 0.5975 0.5975 0.6652 0.6652 0.4267 0.4267 0.5596 0.5596 0.5264 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372673081E+04 energy without entropy= -0.320360825089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 32) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.3333258E-03 (-0.1815128E-04) number of electron 1495.9999982 magnetization augmentation part 61.3608322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7766 2.6493 1.8842 1.8842 1.2124 1.2124 1.2601 1.2601 1.1073 1.0415 1.0415 0.9565 0.9565 0.6001 0.6001 0.7587 0.6777 0.6777 0.4233 0.4233 0.5540 0.5540 0.5257 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372706413E+04 energy without entropy= -0.320360861546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 33) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) :-0.2798138E-03 (-0.3296461E-05) number of electron 1495.9999982 magnetization augmentation part 61.3618064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 2.8231 2.2963 1.9405 1.2205 1.2205 1.2496 1.2496 1.1580 1.0099 1.0099 1.0490 1.0490 0.4228 0.4228 0.6007 0.6007 0.8292 0.6668 0.6668 0.5810 0.5810 0.5747 0.5295 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372734395E+04 energy without entropy= -0.320360913484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 34) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.2162505E-03 (-0.7349506E-05) number of electron 1495.9999982 magnetization augmentation part 61.3612253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7961 2.8494 2.3080 2.1102 1.2227 1.2227 1.2478 1.2478 1.0438 1.0438 1.0897 1.0897 1.0800 0.4227 0.4227 0.8167 0.6008 0.6008 0.6651 0.6651 0.5733 0.5733 0.5476 0.5476 0.4636 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372712770E+04 energy without entropy= -0.320360939296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 35) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1729091E-03 (-0.3737605E-05) number of electron 1495.9999982 magnetization augmentation part 61.3607759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 2.8459 2.2658 2.1586 1.2232 1.2232 1.2473 1.2473 1.0450 1.0450 1.0883 1.0883 1.0719 0.4227 0.4227 0.8194 0.6009 0.6009 0.6627 0.6627 0.5565 0.5565 0.5443 0.5443 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 0.3352 0.3352 free energy = -0.320372695479E+04 energy without entropy= -0.320360954222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 36) --------------------------------------- eigenvalue-minimisations : 1143 total energy-change (2. order) : 0.6060995E-04 (-0.2802438E-06) number of electron 1495.9999982 magnetization augmentation part 61.3606533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7774 2.8361 2.2640 2.1805 1.2240 1.2240 1.2456 1.2456 1.0466 1.0466 1.0768 1.0768 1.0724 0.4227 0.4227 0.8179 0.6014 0.6014 0.6644 0.6644 0.4970 0.4970 0.5662 0.5662 0.5437 0.5437 0.4449 0.2728 0.2728 0.2604 0.1382 0.1441 0.1953 0.1847 0.1824 0.1651 free energy = -0.320372689418E+04 energy without entropy= -0.320360956988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 37) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3099965E-05 (-0.4938183E-07) number of electron 1495.9999982 magnetization augmentation part 61.3606533 magnetization free energy = -0.320372689728E+04 energy without entropy= -0.320360954592E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3282 2 -54.2475 3 -54.6245 4 -53.8493 5 -53.8865 6 -54.3521 7 -56.7966 8 -56.5267 9 -55.9675 10 -53.9265 11 -55.4445 12 -53.9975 13 -53.6949 14 -53.6832 15 -53.9920 16 -54.8859 17 -54.6127 18 -55.4020 19 -54.4556 20 -54.3550 21 -54.3158 22 -54.1822 23 -55.7974 24 -55.7156 25 -54.0636 26 -54.0282 27 -54.0295 28 -54.0878 29 -54.3161 30 -54.7301 31 -54.4418 32 -54.0366 33 -54.7670 34 -54.4064 35 -55.8201 36 -55.2567 37 -54.0807 38 -53.8573 39 -53.8142 40 -53.6467 41 -53.8798 42 -53.5156 43 -53.7291 44 -54.9024 45 -54.9125 46 -54.8037 47 -54.6904 48 -54.5829 49 -54.9738 50 -57.0775 51 -57.0753 52 -57.8377 53 -54.2297 54 -53.8860 55 -54.1236 56 -53.7686 57 -53.5002 58 -53.9641 59 -54.7277 60 -54.6217 61 -55.3967 62 -54.3263 63 -54.1310 64 -54.3898 65 -54.2078 66 -55.5898 67 -55.2677 68 -53.8491 69 -53.8965 70 -53.9007 71 -53.8816 72 -54.0253 73 -54.1725 74 -53.6545 75 -53.0796 76 -53.1813 77 -53.0448 78 -55.0961 79 -55.1819 80 -53.7047 81 -53.6296 82 -53.8403 83 -53.6575 84 -53.3693 85 -53.4887 86 -54.8836 87 -54.1800 88 -54.0085 89 -53.2407 90 -54.3993 91 -53.9548 92 -54.0833 93 -56.5027 94 -56.6037 95 -56.2837 96 -54.7689 97 -54.1225 98 -54.0512 99 -54.2688 100 -54.7106 101 -54.3619 102 -54.5762 103 -55.1336 104 -55.3676 105 -54.2917 106 -54.0235 107 -54.3803 108 -54.1288 109 -55.6217 110 -55.5265 111 -54.1209 112 -54.5906 113 -53.9157 114 -53.9497 115 -54.3799 116 -54.2334 117 -53.8300 118 -54.0050 119 -53.4107 120 -54.0225 121 -54.2921 122 -54.5824 123 -53.3047 124 -53.5660 125 -53.4139 126 -53.7681 127 -53.1112 128 -53.1293 129 -55.0714 130 -54.9512 131 -54.7723 132 -54.6438 133 -54.7937 134 -54.8205 135 -54.9314 136 -57.0345 137 -57.1188 138 -56.1951 139 -54.6393 140 -54.3523 141 -54.3823 142 -54.8171 143 -53.9575 144 -54.2546 145 -54.9837 146 -54.7037 147 -55.2038 148 -54.0594 149 -54.0207 150 -53.8755 151 -53.7102 152 -54.2517 153 -55.5207 154 -54.0571 155 -53.9090 156 -53.9874 157 -53.8253 158 -54.2101 159 -54.0960 160 -53.8162 161 -53.2498 162 -53.3226 163 -53.1238 164 -55.2232 165 -55.5931 166 -54.3155 167 -54.1331 168 -54.3487 169 -54.4393 170 -52.9677 171 -53.2374 172 -55.4489 173 -54.4164 174 -54.5289 175 -54.3332 176 -54.2206 177 -54.2196 178 -54.4210 179 -56.7787 180 -56.5754 181 -57.2484 182 -53.6180 183 -53.4875 184 -53.4530 185 -53.2875 186 -53.2479 187 -53.3077 188 -54.0531 189 -53.8586 190 -54.8087 191 -54.0701 192 -53.8526 193 -53.8538 194 -53.7734 195 -55.2559 196 -55.3447 197 -54.3679 198 -54.1450 199 -53.9951 200 -54.4933 201 -54.8218 202 -54.4854 203 -54.5295 204 -54.3943 205 -55.1022 206 -53.5776 207 -54.2899 208 -55.7875 209 -54.2803 210 -54.0919 211 -54.0582 212 -54.0516 213 -53.4033 214 -53.4487 215 -55.1846 216 -53.3620 217 -54.6402 218 -54.8735 219 -54.2112 220 -55.8019 221 -55.3639 222 -56.2582 223 -55.4105 224 -58.0439 225 -54.4534 226 -54.3406 227 -54.1484 228 -54.3178 229 -54.0852 230 -53.8156 231 -54.8413 232 -54.4470 233 -55.3161 234 -54.2793 235 -54.1327 236 -54.2642 237 -54.2551 238 -55.5082 239 -55.5846 240 -54.4811 241 -54.8013 242 -54.9106 243 -54.9628 244 -56.2956 245 -53.8877 246 -54.4853 247 -54.3861 248 -54.4309 249 -54.0672 250 -54.6383 251 -55.1677 252 -53.8397 253 -53.5626 254 -53.8528 255 -53.8840 256 -53.0021 257 -53.2951 258 -54.9514 259 -37.5310 260 -37.3646 261 -35.7415 262 -37.4945 263 -36.9198 264 -37.0922 265 -38.0413 266 -37.9933 267 -37.7771 268 -37.8010 269 -37.7209 270 -37.5866 271 -37.3782 272 -37.2626 273 -37.5797 274 -37.3985 275 -37.5259 276 -37.3832 277 -37.3516 278 -37.1376 279 -37.6618 280 -37.1655 281 -36.7456 282 -37.3620 283 -37.3139 284 -37.3383 285 -36.9856 286 -37.4922 287 -36.9988 288 -37.8657 289 -37.8017 290 -37.4759 291 -36.9685 292 -37.0880 293 -36.6533 294 -37.9272 295 -38.0893 296 -37.5861 297 -37.7660 298 -37.7346 299 -37.5052 300 -37.2330 301 -37.1851 302 -37.4204 303 -37.2844 304 -36.8791 305 -36.8121 306 -36.8520 307 -36.7412 308 -37.0556 309 -37.1588 310 -36.6690 311 -36.7950 312 -36.5899 313 -36.7494 314 -36.9227 315 -36.9043 316 -36.8841 317 -34.8704 318 -37.0808 319 -37.3777 320 -37.2517 321 -37.3852 322 -37.5670 323 -37.9976 324 -38.2203 325 -37.2675 326 -37.5412 327 -37.7648 328 -37.5272 329 -40.9217 330 -37.5553 331 -37.4477 332 -37.4049 333 -36.9292 334 -37.0334 335 -37.0668 336 -37.1367 337 -36.7766 338 -36.9364 339 -36.8788 340 -36.5999 341 -36.8341 342 -36.7597 343 -36.5807 344 -36.5404 345 -36.7224 346 -37.8768 347 -38.0313 348 -37.6437 349 -37.2280 350 -37.4051 351 -37.4237 352 -38.1117 353 -38.2516 354 -37.3420 355 -37.5501 356 -37.3778 357 -37.1430 358 -37.5624 359 -37.2988 360 -37.1973 361 -37.1848 362 -36.9162 363 -37.1566 364 -36.9622 365 -37.1955 366 -37.6101 367 -37.7422 368 -37.8122 369 -36.4481 370 -36.4791 371 -36.5056 372 -36.7222 373 -36.4697 374 -36.8551 375 -37.5430 376 -37.4465 377 -37.4634 378 -36.9623 379 -36.8022 380 -36.4034 381 -37.5480 382 -37.4373 383 -37.3713 384 -37.5682 385 -37.6113 386 -37.5476 387 -37.5832 388 -37.6976 389 -37.3430 390 -37.8066 391 -37.1880 392 -37.6024 393 -37.0999 394 -37.3992 395 -37.9817 396 -37.5114 397 -37.3320 398 -37.0355 399 -37.0219 400 -37.2399 401 -37.0488 402 -37.1385 403 -37.2693 404 -37.6541 405 -37.5866 406 -37.5165 407 -37.4178 408 -37.3350 409 -37.4569 410 -37.8997 411 -37.9638 412 -37.7248 413 -37.7202 414 -37.7782 415 -37.7006 416 -38.2185 417 -38.0033 418 -37.8311 419 -38.0509 420 -37.3407 421 -37.6469 422 -37.3349 423 -36.5590 424 -37.3413 425 -37.0295 426 -37.1028 427 -36.3741 428 -36.5151 429 -36.6940 430 -37.1012 431 -36.8597 432 -37.1652 433 -37.0381 434 -39.4197 435 -75.4505 436 -75.2327 437 -76.8428 438 -76.4072 439 -75.8260 440 -75.9088 441 -76.8785 442 -76.9987 443 -75.4942 444 -76.9981 445 -76.9591 446 -73.7195 447 -75.8898 448 -75.7364 449 -76.0617 450 -77.3758 451 -75.3904 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4.62515 12.49112 6.16950 0.204464 0.189510 -0.158656 7.91454 1.41368 11.62462 -0.857141 -0.897232 -0.283980 3.91119 0.56532 9.60076 0.198691 -0.031057 0.206875 9.32027 13.72934 6.58723 -0.087265 0.056160 -0.200422 16.67730 12.79958 3.97522 -0.046603 -0.113847 0.130608 10.08324 6.41913 14.94933 -0.060568 0.217922 0.244335 11.95402 5.65138 13.07104 0.153139 0.157065 0.171815 12.46235 10.36763 5.72142 -0.124859 -0.047066 -0.057478 11.07637 11.13107 7.28068 -0.019400 -0.004911 0.104872 15.16713 5.98706 12.55801 -0.169788 -0.398488 -0.057837 14.79563 2.62031 11.82800 -0.117467 -0.066612 0.291779 4.75923 14.48701 12.50248 0.284332 0.036398 0.092778 6.48451 1.40305 13.66374 -0.089323 -0.151330 -0.114410 4.40484 7.97588 11.32109 0.029757 -0.087919 0.013548 5.92444 9.50350 12.20568 -0.162496 -0.067161 -0.117464 6.12806 11.69321 12.40155 -0.011359 -0.049185 -0.126497 8.33070 11.78916 12.19881 -0.105460 0.242783 0.554486 14.67758 16.85949 15.09177 0.302699 0.118280 -0.112513 16.85655 5.71990 1.42477 0.188776 -0.067418 -0.257123 13.33707 17.05873 6.32850 -0.042923 -0.041415 0.003620 15.40466 9.26356 11.98551 0.086563 0.148907 -0.010820 12.84704 11.30217 16.20651 -0.184773 -0.034846 0.204190 9.16695 1.34624 -0.05934 -0.049762 0.250803 -0.469697 11.73309 15.67351 11.88460 0.166091 0.000192 -0.064913 4.17324 14.71928 1.23210 0.258987 0.320823 -0.063060 10.08311 5.38226 10.85257 -0.089959 0.000751 0.091089 2.15592 10.39478 17.01502 -0.101249 -0.218969 0.064272 8.51217 12.64808 1.20190 0.028591 0.058242 -0.003253 5.78652 1.22627 10.79955 0.168433 0.030778 0.196011 ----------------------------------------------------------------------------------- total drift: -0.040685 -0.042846 -0.045055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3203.7268972773 eV energy without entropy= -3203.6095459222 energy(sigma->0) = -3203.68778016 d Force = 0.1039364E+01[ 0.347E+00, 0.173E+01] d Energy = 0.1029971E+01 0.939E-02 d Force = 0.2269228E+03[ 0.224E+03, 0.229E+03] d Ewald = 0.2268926E+03 0.302E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.029971 1 .order -1.039364 -1.731546 -0.347181 (g-gl).g = 0.549E+01 g.g = 0.667E+01 gl.gl = 0.802E+01 g(Force) = 0.667E+01 g(Stress)= 0.000E+00 ortho =-0.215E+00 gamma = 0.68481 trial = 0.26555 opt step = 0.33576 (harmonic = 0.33214) maximal distance =0.06647092 next E = -3203.772620 (d E = -1.07569) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1672304E-01 (-0.1902058E+01) number of electron 1495.9999988 magnetization augmentation part 61.3611541 magnetization free energy = -0.320374361722E+04 energy without entropy= -0.320362768070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1819563E+00 (-0.1168274E+00) number of electron 1495.9999982 magnetization augmentation part 61.0325901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0333 0.0333 free energy = -0.320392557350E+04 energy without entropy= -0.320369327704E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.1814713E+00 (-0.1313042E+00) number of electron 1495.9999987 magnetization augmentation part 61.3609821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2251 0.4177 0.0325 free energy = -0.320374410221E+04 energy without entropy= -0.320363826440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) :-0.4027914E-01 (-0.1712247E-01) number of electron 1495.9999988 magnetization augmentation part 61.3593572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3582 0.8957 0.0327 0.1463 free energy = -0.320378438136E+04 energy without entropy= -0.320368270430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 5) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.8422174E-02 (-0.1111398E-01) number of electron 1495.9999987 magnetization augmentation part 61.3632020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4284 1.1158 0.4299 0.0327 0.1353 free energy = -0.320377595918E+04 energy without entropy= -0.320366426921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.5805752E-03 (-0.5813459E-02) number of electron 1495.9999987 magnetization augmentation part 61.3531468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 1.7354 0.8162 0.0327 0.1976 0.1320 free energy = -0.320377537861E+04 energy without entropy= -0.320365718250E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.2649804E-03 (-0.2891772E-02) number of electron 1495.9999987 magnetization augmentation part 61.3509209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 2.1221 0.8901 0.0327 0.2815 0.1319 0.1694 free energy = -0.320377564359E+04 energy without entropy= -0.320367026938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.3607995E-02 (-0.1119503E-02) number of electron 1495.9999987 magnetization augmentation part 61.3469244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6012 2.2109 0.8728 0.5348 0.0327 0.2575 0.1317 0.1679 free energy = -0.320377203559E+04 energy without entropy= -0.320365474415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.5238671E-03 (-0.5819486E-03) number of electron 1495.9999987 magnetization augmentation part 61.3427713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6057 2.2867 0.8972 0.8972 0.0327 0.2702 0.1318 0.1742 0.1555 free energy = -0.320377255946E+04 energy without entropy= -0.320364938383E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 10) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.5271994E-03 (-0.2836443E-03) number of electron 1495.9999987 magnetization augmentation part 61.3429506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6191 2.2861 0.9743 0.9743 0.5743 0.0327 0.2704 0.1317 0.1734 0.1545 free energy = -0.320377203226E+04 energy without entropy= -0.320365015783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6056270E-04 (-0.6903910E-04) number of electron 1495.9999987 magnetization augmentation part 61.3434686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6356 2.2725 1.1917 1.1917 0.7531 0.0327 0.2714 0.1317 0.1862 0.1722 0.1528 free energy = -0.320377209282E+04 energy without entropy= -0.320365277297E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 12) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.8177308E-04 (-0.4760589E-04) number of electron 1495.9999987 magnetization augmentation part 61.3438001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 2.2931 1.5888 1.0943 0.7887 0.5897 0.0327 0.2710 0.1317 0.1771 0.1671 0.1525 free energy = -0.320377201105E+04 energy without entropy= -0.320365160878E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 13) --------------------------------------- eigenvalue-minimisations : 1746 total energy-change (2. order) : 0.2148710E-04 (-0.1065080E-04) number of electron 1495.9999987 magnetization augmentation part 61.3450625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6589 2.3364 1.3270 1.3270 0.7943 0.7943 0.0327 0.3978 0.2708 0.1318 0.1768 0.1661 0.1524 free energy = -0.320377198956E+04 energy without entropy= -0.320365228811E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 14) --------------------------------------- eigenvalue-minimisations : 1458 total energy-change (2. order) :-0.2061832E-05 (-0.5886998E-05) number of electron 1495.9999987 magnetization augmentation part 61.3450625 magnetization free energy = -0.320377199163E+04 energy without entropy= -0.320365358113E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3282 2 -54.2481 3 -54.6263 4 -53.8432 5 -53.8726 6 -54.3492 7 -56.7967 8 -56.5353 9 -55.9729 10 -53.9542 11 -55.4668 12 -54.0030 13 -53.7062 14 -53.6974 15 -53.9964 16 -54.8873 17 -54.6163 18 -55.3950 19 -54.4441 20 -54.3445 21 -54.3084 22 -54.1771 23 -55.7933 24 -55.7210 25 -54.0632 26 -54.0324 27 -54.0322 28 -54.0952 29 -54.3197 30 -54.7427 31 -54.4395 32 -54.0331 33 -54.7705 34 -54.4111 35 -55.8242 36 -55.2636 37 -54.0859 38 -53.8625 39 -53.8198 40 -53.6561 41 -53.8892 42 -53.5209 43 -53.7337 44 -54.8918 45 -54.9055 46 -54.7991 47 -54.6864 48 -54.5784 49 -54.9688 50 -57.0710 51 -57.0983 52 -57.8359 53 -54.2291 54 -53.8859 55 -54.1227 56 -53.7687 57 -53.5012 58 -53.9639 59 -54.7268 60 -54.6231 61 -55.3978 62 -54.3273 63 -54.1314 64 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144 -54.2541 145 -54.9843 146 -54.7051 147 -55.1968 148 -54.0536 149 -54.0133 150 -53.8732 151 -53.7057 152 -54.2374 153 -55.5284 154 -54.0654 155 -53.9188 156 -53.9929 157 -53.8277 158 -54.2137 159 -54.1038 160 -53.8202 161 -53.2524 162 -53.3257 163 -53.1261 164 -55.2289 165 -55.5894 166 -54.3112 167 -54.1286 168 -54.3443 169 -54.4349 170 -52.9724 171 -53.2424 172 -55.4462 173 -54.4171 174 -54.5338 175 -54.3365 176 -54.2247 177 -54.2239 178 -54.4239 179 -56.7642 180 -56.5924 181 -57.2500 182 -53.6184 183 -53.4865 184 -53.4540 185 -53.2883 186 -53.2482 187 -53.3086 188 -54.0563 189 -53.8625 190 -54.8155 191 -54.0758 192 -53.8586 193 -53.8610 194 -53.7807 195 -55.2608 196 -55.3491 197 -54.3660 198 -54.1444 199 -54.0008 200 -54.4994 201 -54.8124 202 -54.4896 203 -54.5435 204 -54.3929 205 -55.1066 206 -53.5838 207 -54.2885 208 -55.7875 209 -54.2809 210 -54.0924 211 -54.0597 212 -54.0527 213 -53.4057 214 -53.4504 215 -55.1963 216 -53.3740 217 -54.6428 218 -54.8717 219 -54.2152 220 -55.8026 221 -55.3584 222 -56.2632 223 -55.3995 224 -58.0395 225 -54.4503 226 -54.3453 227 -54.1455 228 -54.3149 229 -54.0781 230 -53.8135 231 -54.8376 232 -54.4421 233 -55.3124 234 -54.2761 235 -54.1292 236 -54.2602 237 -54.2526 238 -55.5052 239 -55.5838 240 -54.4797 241 -54.7976 242 -54.9117 243 -54.9655 244 -56.2981 245 -53.9003 246 -54.4930 247 -54.3835 248 -54.4339 249 -54.0754 250 -54.6474 251 -55.1679 252 -53.8423 253 -53.5662 254 -53.8481 255 -53.8753 256 -53.0028 257 -53.3025 258 -54.9509 259 -37.5469 260 -37.3786 261 -35.7250 262 -37.5036 263 -36.9261 264 -37.1054 265 -38.0448 266 -37.9746 267 -37.7655 268 -37.7896 269 -37.7075 270 -37.5813 271 -37.3818 272 -37.2587 273 -37.5730 274 -37.4086 275 -37.5193 276 -37.3778 277 -37.3537 278 -37.1500 279 -37.6719 280 -37.1669 281 -36.7543 282 -37.3660 283 -37.3163 284 -37.3416 285 -36.9929 286 -37.4947 287 -37.0065 288 -37.8578 289 -37.8059 290 -37.4747 291 -36.9689 292 -37.0862 293 -36.6527 294 -37.9257 295 -38.0827 296 -37.5849 297 -37.7695 298 -37.7320 299 -37.5071 300 -37.2312 301 -37.1825 302 -37.4217 303 -37.2854 304 -36.8848 305 -36.8234 306 -36.8558 307 -36.7450 308 -37.0642 309 -37.1660 310 -36.6726 311 -36.7963 312 -36.5881 313 -36.7511 314 -36.9235 315 -36.9059 316 -36.8843 317 -34.8992 318 -37.1453 319 -37.3766 320 -37.2627 321 -37.3801 322 -37.5621 323 -37.9963 324 -38.2001 325 -37.2690 326 -37.5395 327 -37.7576 328 -37.5210 329 -41.0394 330 -37.5575 331 -37.4474 332 -37.4123 333 -36.9165 334 -37.0291 335 -37.0436 336 -37.1379 337 -36.7730 338 -36.9420 339 -36.8856 340 -36.6013 341 -36.8285 342 -36.7674 343 -36.5872 344 -36.5486 345 -36.7281 346 -37.8817 347 -38.0147 348 -37.6416 349 -37.2499 350 -37.3930 351 -37.4221 352 -38.1230 353 -38.2556 354 -37.3501 355 -37.5506 356 -37.4037 357 -37.1389 358 -37.5600 359 -37.2972 360 -37.1893 361 -37.2090 362 -36.8938 363 -37.1482 364 -36.9456 365 -37.1862 366 -37.6066 367 -37.7333 368 -37.8093 369 -36.4640 370 -36.4899 371 -36.5153 372 -36.7270 373 -36.4773 374 -36.8641 375 -37.5387 376 -37.4466 377 -37.4641 378 -36.9622 379 -36.8052 380 -36.3987 381 -37.5492 382 -37.4430 383 -37.3779 384 -37.5669 385 -37.6104 386 -37.5490 387 -37.5999 388 -37.7138 389 -37.3575 390 -37.8116 391 -37.1971 392 -37.6000 393 -37.1121 394 -37.3999 395 -37.9898 396 -37.5010 397 -37.2988 398 -37.0287 399 -37.0142 400 -37.2351 401 -37.0762 402 -37.1054 403 -37.2620 404 -37.6508 405 -37.5684 406 -37.5146 407 -37.4064 408 -37.3528 409 -37.4349 410 -37.8891 411 -37.9686 412 -37.7151 413 -37.7118 414 -37.7685 415 -37.7047 416 -38.2109 417 -37.9985 418 -37.8319 419 -38.0252 420 -37.3306 421 -37.6841 422 -37.3574 423 -36.5717 424 -37.3425 425 -37.0099 426 -37.0892 427 -36.3988 428 -36.5004 429 -36.6510 430 -37.1006 431 -36.8373 432 -37.1660 433 -37.0437 434 -39.4420 435 -75.4372 436 -75.2432 437 -76.8405 438 -76.4178 439 -75.8300 440 -75.9974 441 -76.8775 442 -77.0173 443 -75.4972 444 -77.0207 445 -76.9496 446 -73.7213 447 -75.8184 448 -75.6224 449 -76.0678 450 -77.3789 451 -75.3403 452 -75.4679 453 -76.7868 454 -78.2945 455 -74.8033 456 -73.9897 457 -76.8823 458 -77.6428 459 -74.4676 460 -80.0510 461 -80.8442 462 -81.0064 463 -80.6660 464 -79.3546 465 -80.5364 466 -81.1088 467 -80.3987 468 -80.9687 469 -81.4552 470 -80.9160 471 -70.6486 472 -69.8337 473 -70.8352 474 -70.4772 475 -70.9169 476 -70.4310 477 -70.8062 478 -70.7016 479 -70.2490 480 -70.2622 481 -70.6529 482 -69.4742 E-fermi : 1.0526 XC(G=0): -7.6204 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.7656 2.00000 2 -26.2604 2.00000 3 -26.1393 2.00000 4 -25.7605 2.00000 5 -25.2757 2.00000 6 -25.0359 2.00000 7 -24.9821 2.00000 8 -24.7927 2.00000 9 -24.7073 2.00000 10 -24.5970 2.00000 11 -23.7434 2.00000 12 -23.3919 2.00000 13 -22.8938 2.00000 14 -22.8668 2.00000 15 -22.6902 2.00000 16 -22.5393 2.00000 17 -22.5268 2.00000 18 -22.5076 2.00000 19 -22.3121 2.00000 20 -22.2991 2.00000 21 -22.2624 2.00000 22 -22.2532 2.00000 23 -22.1501 2.00000 24 -22.0278 2.00000 25 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5.72037 1.42179 0.228124 -0.064940 -0.248283 13.33462 17.05902 6.33025 -0.054672 -0.028297 0.001187 15.40572 9.26360 11.98402 0.083225 0.161140 -0.012812 12.84327 11.30338 16.20638 -0.180688 -0.017015 0.207805 9.16482 1.34356 -0.06471 0.031278 0.277508 -0.492581 11.73223 15.67543 11.88450 0.160867 -0.021888 -0.071967 4.17026 14.72202 1.23384 0.300447 0.432483 -0.244895 10.08412 5.38252 10.85576 -0.129429 0.026096 0.102542 2.15460 10.39161 17.01756 -0.077593 -0.283380 0.038163 8.51583 12.64726 1.20016 0.038505 0.043411 0.000291 5.78645 1.22712 10.80324 0.250806 -0.094826 0.202602 ----------------------------------------------------------------------------------- total drift: -0.051968 -0.029684 -0.042668 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3203.7719916257 eV energy without entropy= -3203.6535811304 energy(sigma->0) = -3203.73252146 d Force = 0.4662901E-01[ 0.146E-02, 0.918E-01] d Energy = 0.4509435E-01 0.153E-02 d Force = 0.5915789E+02[ 0.590E+02, 0.593E+02] d Ewald = 0.5915741E+02 0.483E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7137753E+00 (-0.2645794E+02) number of electron 1496.0000060 magnetization augmentation part 61.3439970 magnetization free energy = -0.320448576487E+04 energy without entropy= -0.320435270692E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.7139804E+00 (-0.7541699E+00) number of electron 1496.0000057 magnetization augmentation part 61.4076251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4337 0.4337 free energy = -0.320519974529E+04 energy without entropy= -0.320517620775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.5412350E-01 (-0.1107563E+00) number of electron 1496.0000053 magnetization augmentation part 61.1311364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2845 0.5061 0.0629 free energy = -0.320514562179E+04 energy without entropy= -0.320499555002E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1351848E+00 (-0.2964963E+00) number of electron 1496.0000062 magnetization augmentation part 61.3869716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3874 0.8632 0.2240 0.0751 free energy = -0.320501043697E+04 energy without entropy= -0.320488455425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 5) --------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) : 0.4752897E-01 (-0.7547273E-01) number of electron 1496.0000059 magnetization augmentation part 61.3637041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4587 1.1192 0.4470 0.1865 0.0821 free energy = -0.320496290800E+04 energy without entropy= -0.320480494839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 6) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.1454087E-01 (-0.7352114E-01) number of electron 1496.0000060 magnetization augmentation part 61.3812429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6202 1.7101 0.9108 0.0822 0.2249 0.1732 free energy = -0.320497744886E+04 energy without entropy= -0.320486764221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.1651859E-01 (-0.1922414E-01) number of electron 1496.0000061 magnetization augmentation part 61.3719343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6256 2.0829 0.9779 0.2626 0.0822 0.1933 0.1546 free energy = -0.320499396746E+04 energy without entropy= -0.320488391523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 8) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.4918315E-01 (-0.5117805E-01) number of electron 1496.0000060 magnetization augmentation part 61.3638860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6043 2.1897 0.9655 0.4641 0.0822 0.2065 0.1811 0.1411 free energy = -0.320494478431E+04 energy without entropy= -0.320477902546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 9) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.7374452E-02 (-0.7334760E-02) number of electron 1496.0000060 magnetization augmentation part 61.3642534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5905 2.2359 0.8707 0.7641 0.0822 0.2507 0.2034 0.1800 0.1366 free energy = -0.320493740986E+04 energy without entropy= -0.320477493415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 10) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1412704E-02 (-0.1810317E-02) number of electron 1496.0000060 magnetization augmentation part 61.3664899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5940 2.2753 0.9703 0.9703 0.3544 0.0822 0.1973 0.1973 0.1622 0.1366 free energy = -0.320493599715E+04 energy without entropy= -0.320478175562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2796511E-02 (-0.1138861E-02) number of electron 1496.0000060 magnetization augmentation part 61.3688262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 2.2933 1.1034 1.1034 0.4777 0.2934 0.0822 0.2083 0.1909 0.1576 0.1356 free energy = -0.320493320064E+04 energy without entropy= -0.320477648740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 12) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1995711E-02 (-0.2026977E-03) number of electron 1496.0000060 magnetization augmentation part 61.3701314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6304 2.3046 1.2237 1.2237 0.7487 0.3926 0.2739 0.0822 0.1963 0.1963 0.1565 0.1358 free energy = -0.320493120493E+04 energy without entropy= -0.320478648954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 13) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3065462E-02 (-0.1076216E-03) number of electron 1496.0000060 magnetization augmentation part 61.3695020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 2.3278 1.2456 1.2456 0.7601 0.7601 0.3633 0.0822 0.2748 0.1965 0.1965 0.1564 0.1358 free energy = -0.320492813947E+04 energy without entropy= -0.320478630221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 14) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2363295E-02 (-0.5518162E-04) number of electron 1496.0000060 magnetization augmentation part 61.3683684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5958 2.3244 1.2381 1.2381 0.7449 0.7449 0.3618 0.2749 0.0822 0.1966 0.1966 0.1564 0.1358 0.0503 free energy = -0.320492577617E+04 energy without entropy= -0.320478902844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 15) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.5364517E-04 (-0.6583538E-05) number of electron 1496.0000060 magnetization augmentation part 61.3684348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5811 2.3240 1.2383 1.2383 0.7552 0.7552 0.3608 0.0822 0.2755 0.1358 0.1564 0.1961 0.1961 0.2242 0.1973 free energy = -0.320492582982E+04 energy without entropy= -0.320478929002E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 16) --------------------------------------- eigenvalue-minimisations : 1404 total energy-change (2. order) :-0.1077883E-03 (-0.8225500E-06) number of electron 1496.0000060 magnetization augmentation part 61.3683809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5901 2.3245 1.2381 1.2381 0.7565 0.7565 0.5141 0.3618 0.3101 0.3101 0.2745 0.0822 0.1965 0.1965 0.1564 0.1358 free energy = -0.320492593761E+04 energy without entropy= -0.320478917923E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 17) --------------------------------------- eigenvalue-minimisations : 1170 total energy-change (2. order) :-0.1215396E-03 (-0.2746926E-05) number of electron 1496.0000060 magnetization augmentation part 61.3684487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.3754 1.9906 1.3461 1.3461 0.8595 0.8595 0.6049 0.6049 0.3645 0.0822 0.2744 0.1965 0.1965 0.1358 0.1564 0.1697 free energy = -0.320492605915E+04 energy without entropy= -0.320478891920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 18) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1881112E-02 (-0.3231450E-04) number of electron 1496.0000060 magnetization augmentation part 61.3677769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 4.4347 2.4195 1.4272 1.4272 0.8294 0.8294 0.8487 0.8487 0.5763 0.3655 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1685 free energy = -0.320492794026E+04 energy without entropy= -0.320478460340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 19) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.7288111E-02 ( 0.5316087E-03) number of electron 1496.0000060 magnetization augmentation part 61.3681306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 5.6791 2.4268 1.4047 1.4047 0.8313 0.8313 0.8422 0.8422 0.5501 0.3640 0.0822 0.3368 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320493522837E+04 energy without entropy= -0.320477613912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 20) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.5211632E-02 (-0.5850579E-04) number of electron 1496.0000060 magnetization augmentation part 61.3682484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 5.6209 2.4314 1.4397 1.4397 0.9231 0.9231 0.9017 0.9017 0.5389 0.5389 0.3189 0.3659 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320494044000E+04 energy without entropy= -0.320477289439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 21) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) :-0.4186034E-03 (-0.2850700E-04) number of electron 1496.0000060 magnetization augmentation part 61.3686845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 5.5316 2.4466 1.4757 1.4757 1.0782 1.0782 0.7627 0.8843 0.8843 0.5791 0.5791 0.4276 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320494085860E+04 energy without entropy= -0.320477378936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 22) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.3843289E-03 (-0.3671836E-05) number of electron 1496.0000060 magnetization augmentation part 61.3694284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 4.5048 2.4238 1.3336 1.5546 1.5546 1.2670 1.2670 0.8776 0.8776 0.5817 0.5817 0.5486 0.5486 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320494124293E+04 energy without entropy= -0.320477610143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 23) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.1820265E-02 (-0.6197853E-04) number of electron 1496.0000060 magnetization augmentation part 61.3693457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 3.4268 2.4137 1.8837 1.5804 1.5804 1.3089 1.3089 0.8858 0.8858 0.6408 0.6408 0.5745 0.5745 0.4234 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320493942267E+04 energy without entropy= -0.320477838588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 24) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.2570878E-02 (-0.7070420E-04) number of electron 1496.0000060 magnetization augmentation part 61.3661779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.6197 2.6197 2.3913 1.6939 1.6939 1.1481 1.1481 0.9456 0.9456 0.8722 0.8722 0.6528 0.6528 0.5630 0.5314 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320493685179E+04 energy without entropy= -0.320477625104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 25) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.2706779E-02 (-0.6718055E-04) number of electron 1496.0000060 magnetization augmentation part 61.3607315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 2.2883 2.2883 2.3724 1.6663 1.6663 1.7049 1.7049 1.2621 1.2621 0.7708 0.7708 0.8142 0.8142 0.6229 0.6229 0.4908 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320493414501E+04 energy without entropy= -0.320477155197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 26) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.6479481E-02 (-0.4324277E-03) number of electron 1496.0000058 magnetization augmentation part 61.3405732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 2.2482 2.2482 2.3235 1.4649 1.4649 1.6633 1.6633 1.3519 1.3519 0.7983 0.7983 0.8077 0.6988 0.6988 0.6278 0.4841 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.3392 0.1684 free energy = -0.320492766553E+04 energy without entropy= -0.320477167650E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 27) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) : 0.6294078E-02 (-0.1384959E-03) number of electron 1496.0000058 magnetization augmentation part 61.3369289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 2.6724 2.6724 2.3917 1.5367 1.5367 1.4439 1.4439 1.4436 1.4436 0.8169 0.8169 0.7765 0.7240 0.7240 0.5627 0.5249 0.5249 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.2553 0.1684 free energy = -0.320492137145E+04 energy without entropy= -0.320476833701E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 28) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) : 0.5719139E-02 (-0.2789703E-03) number of electron 1496.0000059 magnetization augmentation part 61.3503637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 4.2115 4.2115 2.5003 1.5840 1.5840 1.6592 1.4007 1.1911 1.1911 0.8171 0.8171 0.7928 0.7928 0.6173 0.6173 0.5777 0.5777 0.4342 0.4951 0.3658 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 free energy = -0.320491565232E+04 energy without entropy= -0.320477183410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 29) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.6540983E-02 (-0.1076456E-02) number of electron 1496.0000056 magnetization augmentation part 61.3169363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 4.1043 4.1043 2.4858 1.5988 1.5988 1.6293 1.4183 1.1800 1.1800 0.8204 0.8204 0.8170 0.8170 0.4520 0.6078 0.6078 0.5331 0.5331 0.4961 0.3658 0.2743 0.0822 0.1964 0.1964 0.1358 0.1564 0.1684 0.0684 free energy = -0.320492219330E+04 energy without entropy= -0.320476781227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 30) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) : 0.6881805E-02 (-0.1278567E-03) number of electron 1496.0000056 magnetization augmentation part 61.3104291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 4.0774 4.0774 2.4823 1.6220 1.6220 1.6253 1.3849 1.1537 1.1537 0.8244 0.8244 0.8275 0.8275 0.4776 0.6187 0.6187 0.5386 0.5386 0.4962 0.3658 0.2743 0.0822 0.1964 0.1964 0.1358 0.1564 0.1684 0.1224 0.1224 free energy = -0.320491531149E+04 energy without entropy= -0.320475768152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 31) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) : 0.3550364E-02 (-0.4004630E-04) number of electron 1496.0000056 magnetization augmentation part 61.3094022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 4.1045 4.1045 2.4782 1.6571 1.6571 1.5926 1.3990 1.1406 1.1406 0.8392 0.8392 0.8407 0.8407 0.5214 0.6137 0.6137 0.5338 0.5338 0.4981 0.3658 0.1599 0.1599 0.0822 0.2743 0.1358 0.1964 0.1964 0.1564 0.1684 0.1928 free energy = -0.320491176113E+04 energy without entropy= -0.320475360320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 32) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.3659775E-03 (-0.1961643E-03) number of electron 1496.0000055 magnetization augmentation part 61.2986997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 4.0999 4.0999 2.4750 1.6597 1.6597 1.5109 1.4830 1.1364 1.1364 0.8442 0.8442 0.8310 0.8310 0.5116 0.6148 0.6148 0.5582 0.5582 0.4981 0.3658 0.1882 0.1882 0.1084 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.1684 0.2675 free energy = -0.320491212711E+04 energy without entropy= -0.320474884673E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 33) --------------------------------------- eigenvalue-minimisations : 1917 total energy-change (2. order) : 0.5174191E-02 (-0.5722822E-05) number of electron 1496.0000055 magnetization augmentation part 61.2984542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 4.0466 4.0466 2.4792 1.6524 1.6524 1.5797 1.3970 1.1340 1.1340 0.8562 0.8562 0.8133 0.8133 0.5217 0.6167 0.6167 0.5610 0.5610 0.4978 0.3658 0.1683 0.1683 0.2743 0.0822 0.1878 0.1878 0.1964 0.1964 0.1358 0.1564 0.1684 0.1219 free energy = -0.320490695292E+04 energy without entropy= -0.320474357638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 34) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) : 0.7779499E-03 (-0.2086287E-05) number of electron 1496.0000055 magnetization augmentation part 61.2973879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 3.9492 3.9492 2.4786 1.6389 1.6389 1.5179 1.5179 1.0897 1.0897 0.8340 0.8340 0.8391 0.8391 0.4668 0.6510 0.6510 0.6077 0.6077 0.4983 0.2480 0.2480 0.3658 0.2581 0.2581 0.0822 0.2743 0.1964 0.1964 0.1358 0.1564 0.3037 0.1684 0.1275 free energy = -0.320490617497E+04 energy without entropy= -0.320474233157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 35) --------------------------------------- eigenvalue-minimisations : 1305 total energy-change (2. order) : 0.4581871E-03 (-0.1205115E-05) number of electron 1496.0000055 magnetization augmentation part 61.2963659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 3.9692 3.9692 2.4823 1.6715 1.6715 1.4951 1.4951 1.1109 1.1109 0.8736 0.8736 0.7484 0.7484 0.7783 0.7783 0.5526 0.6037 0.6037 0.4988 0.2933 0.2867 0.2867 0.3399 0.3399 0.3658 0.0822 0.2743 0.3363 0.1964 0.1964 0.1358 0.1564 0.1684 0.1493 free energy = -0.320490571678E+04 energy without entropy= -0.320474140627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 36) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2240846E-02 (-0.6828101E-04) number of electron 1496.0000055 magnetization augmentation part 61.2875357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 3.9138 3.9138 2.4815 1.6516 1.6516 1.4985 1.4985 1.1081 1.1081 0.8841 0.8841 0.7737 0.7737 0.7638 0.7638 0.4570 0.4570 0.6012 0.6012 0.3321 0.4988 0.2852 0.2852 0.3577 0.3577 0.3658 0.0822 0.2743 0.3401 0.1964 0.1964 0.1358 0.1564 0.1684 0.1534 free energy = -0.320490795763E+04 energy without entropy= -0.320473942235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 37) --------------------------------------- eigenvalue-minimisations : 1395 total energy-change (2. order) : 0.2223117E-02 (-0.4656279E-05) number of electron 1496.0000055 magnetization augmentation part 61.2882652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 3.9824 3.9824 2.5059 1.6212 1.6212 1.6181 1.4215 0.6886 1.1240 1.1240 0.6402 0.6402 0.8030 0.8030 0.8227 0.8227 0.7456 0.7456 0.6002 0.6002 0.5208 0.5208 0.3162 0.4988 0.3034 0.3034 0.3658 0.0822 0.2743 0.3383 0.1964 0.1964 0.1358 0.1564 0.1684 0.1556 free energy = -0.320490573451E+04 energy without entropy= -0.320473744153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 38) --------------------------------------- eigenvalue-minimisations : 1206 total energy-change (2. order) :-0.3421674E-03 (-0.4015630E-06) number of electron 1496.0000055 magnetization augmentation part 61.2878128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 4.3404 4.3404 2.5083 1.7747 1.7747 1.5318 1.5318 1.0575 1.0575 0.8034 1.0911 1.0911 0.8164 0.8164 0.8552 0.8552 0.7083 0.7083 0.5400 0.5400 0.3163 0.5965 0.5965 0.3016 0.3016 0.4977 0.0822 0.4208 0.3658 0.2743 0.1358 0.1964 0.1964 0.3304 0.1564 0.1684 0.1560 free energy = -0.320490607668E+04 energy without entropy= -0.320473755990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 39) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3031954E-03 (-0.3625905E-05) number of electron 1496.0000055 magnetization augmentation part 61.2870286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 4.3725 4.3725 2.5080 1.8112 1.8112 1.5391 1.5391 1.1585 1.1585 0.8160 1.0760 1.0760 0.8117 0.8117 0.8398 0.8398 0.7327 0.7327 0.3163 0.5216 0.5216 0.3015 0.3015 0.5990 0.5990 0.4983 0.0822 0.3909 0.3909 0.3658 0.2743 0.1358 0.1964 0.1964 0.3365 0.1564 0.1684 0.1559 free energy = -0.320490577348E+04 energy without entropy= -0.320473689198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 40) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.8344241E-02 (-0.1137861E-02) number of electron 1496.0000056 magnetization augmentation part 61.3172437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 5.2124 5.2124 2.5149 1.9991 1.9991 1.9336 1.9336 1.6593 1.4232 0.8350 1.1174 1.1174 0.9480 0.9480 0.7934 0.7934 0.8461 0.8461 0.5251 0.5251 0.3163 0.6602 0.6602 0.6193 0.5880 0.5880 0.3015 0.3015 0.4990 0.0822 0.3658 0.2743 0.1358 0.1964 0.1964 0.3341 0.1564 0.1684 0.1559 free energy = -0.320489742924E+04 energy without entropy= -0.320474411629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 41) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) :-0.1287383E-01 (-0.3526159E-03) number of electron 1496.0000055 magnetization augmentation part 61.2991566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 5.7940 5.7940 2.0270 2.0270 2.5167 1.7902 1.7902 1.5888 1.5888 0.8356 1.0730 1.0730 1.1216 1.1216 0.9170 0.9170 0.7950 0.7950 0.3163 0.5256 0.5256 0.3015 0.3015 0.6556 0.6556 0.6051 0.5820 0.5820 0.5000 0.0822 0.4474 0.3658 0.2743 0.1358 0.1964 0.1964 0.3338 0.1564 0.1684 0.1559 free energy = -0.320491030306E+04 energy without entropy= -0.320474762892E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 42) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.7210412E-02 (-0.6136779E-03) number of electron 1496.0000057 magnetization augmentation part 61.3189584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 6.0522 6.0522 2.0422 2.0422 2.5022 1.8543 1.8543 1.6065 1.6065 0.8360 1.1844 1.1844 1.0927 1.0927 0.9264 0.9264 0.8146 0.8146 0.3163 0.5259 0.5259 0.3015 0.3015 0.6844 0.6844 0.6141 0.5157 0.5157 0.5547 0.5547 0.4991 0.0822 0.3658 0.2743 0.1358 0.1964 0.1964 0.3339 0.1564 0.1684 0.1559 free energy = -0.320490309265E+04 energy without entropy= -0.320475146153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 43) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.6064119E-02 (-0.1798211E-04) number of electron 1496.0000057 magnetization augmentation part 61.3214686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 6.2114 6.2114 2.0459 2.0459 2.5300 1.9606 1.9606 1.6639 1.6639 0.8360 1.2479 1.2479 1.0444 1.0444 0.9522 0.9522 0.8282 0.8282 0.3163 0.5259 0.5259 0.3015 0.3015 0.8017 0.6616 0.6616 0.5930 0.5930 0.6519 0.5804 0.5804 0.4987 0.0822 0.3658 0.2743 0.1358 0.1964 0.1964 0.3339 0.1564 0.1684 0.1559 free energy = -0.320490915677E+04 energy without entropy= -0.320475922979E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 44) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.3868622E-02 (-0.2079259E-03) number of electron 1496.0000057 magnetization augmentation part 61.3114225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 6.3929 6.3929 2.6388 2.0485 2.0485 2.3118 1.7087 1.7087 1.4756 1.4756 0.8361 1.2080 1.2080 0.9767 0.9767 0.9962 0.7991 0.7991 0.3163 0.5258 0.5258 0.7977 0.7977 0.3015 0.3015 0.6613 0.6613 0.5932 0.5932 0.5875 0.4999 0.0822 0.4437 0.4437 0.3658 0.2743 0.1358 0.1964 0.1964 0.1564 0.1684 0.3339 0.1559 free energy = -0.320491302539E+04 energy without entropy= -0.320475675253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 45) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.2244433E-02 (-0.4151952E-03) number of electron 1496.0000058 magnetization augmentation part 61.3355014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 6.3967 6.3967 2.0492 2.0492 2.5762 2.2216 2.0769 2.0769 1.5298 1.5298 0.8361 1.0107 1.0107 1.0150 1.0150 0.9628 0.9628 0.7941 0.7941 0.3163 0.5258 0.5258 0.7459 0.7459 0.3015 0.3015 0.6878 0.6042 0.6042 0.5975 0.5975 0.4987 0.0822 0.4091 0.4091 0.3658 0.1358 0.2743 0.1964 0.1964 0.1564 0.1684 0.3339 0.1559 free energy = -0.320491078096E+04 energy without entropy= -0.320477024743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 46) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.4068320E-02 (-0.1730833E-04) number of electron 1496.0000058 magnetization augmentation part 61.3378779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1393 6.0506 6.0506 3.1163 3.1163 2.6051 2.2023 2.2023 1.6332 1.6332 0.8672 1.6570 0.3912 1.0180 1.0180 0.9065 0.9065 0.4677 0.4677 0.2569 0.2569 0.7776 0.7776 0.7459 0.7459 0.0104 0.5325 0.5325 0.4968 0.4968 0.6052 0.5377 0.5377 0.4971 0.3665 0.2744 0.1376 0.1734 0.1734 0.1603 0.1689 free energy = -0.320491484928E+04 energy without entropy= -0.320477598994E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 47) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.4504606E-04 (-0.2106707E-03) number of electron 1496.0000059 magnetization augmentation part 61.3553582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 6.7881 6.7881 2.6450 2.6450 2.5486 2.3466 2.3466 1.5968 1.5968 1.6076 0.6483 0.6483 1.0699 1.0699 0.9504 0.9504 0.6288 0.6288 0.7509 0.7509 0.1517 0.1517 0.7622 0.7622 0.0115 0.2466 0.2466 0.6394 0.6394 0.5264 0.5264 0.6083 0.5371 0.5371 0.4970 0.3620 0.2728 0.1366 0.1809 0.1608 0.1666 free energy = -0.320491480423E+04 energy without entropy= -0.320478733920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 48) --------------------------------------- eigenvalue-minimisations : 1971 total energy-change (2. order) :-0.2306249E-02 (-0.3940558E-04) number of electron 1496.0000059 magnetization augmentation part 61.3525511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 6.2803 6.2803 2.6138 2.6138 2.5186 2.4039 2.4039 1.7054 1.7054 1.6450 0.4831 0.4831 1.1333 1.1333 1.0490 1.0490 0.4762 0.4762 0.8394 0.8394 0.4503 0.4503 0.7918 0.7918 0.6130 0.6130 0.6183 0.6183 0.0100 0.5809 0.5809 0.5968 0.0757 0.4968 0.4268 0.3425 0.2884 0.2732 0.1364 0.1814 0.1619 0.1662 free energy = -0.320491711048E+04 energy without entropy= -0.320478816905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 49) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) :-0.4003292E-03 (-0.2323808E-04) number of electron 1496.0000059 magnetization augmentation part 61.3580270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 6.3095 6.3095 2.8093 2.8093 2.5549 2.5549 2.4969 1.8411 1.8411 1.4538 1.4538 0.5570 0.5570 1.1263 1.1263 1.0052 0.8683 0.8683 0.5352 0.5352 0.2245 0.2245 0.7912 0.7912 0.6267 0.6267 0.6791 0.6791 0.5542 0.5542 0.6605 0.0112 0.5139 0.5139 0.5026 0.3624 0.2728 0.1987 0.1987 0.1362 0.1806 0.1586 0.1671 free energy = -0.320491751081E+04 energy without entropy= -0.320479216457E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 50) --------------------------------------- eigenvalue-minimisations : 1881 total energy-change (2. order) :-0.6580890E-03 (-0.7107820E-05) number of electron 1496.0000059 magnetization augmentation part 61.3583499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 6.2680 6.2680 2.8447 2.8447 2.4869 2.4869 2.4628 2.4628 1.7816 1.7816 1.4312 1.4312 0.4996 0.4996 1.1464 1.1464 0.9187 0.9187 0.5274 0.5274 0.2276 0.2276 0.7836 0.7836 0.5857 0.5857 0.6864 0.6864 0.6805 0.6805 0.6358 0.5595 0.5595 0.0115 0.4970 0.4503 0.3573 0.2729 0.2005 0.2005 0.1351 0.1802 0.1560 0.1670 free energy = -0.320491816890E+04 energy without entropy= -0.320479331298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 51) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.1569782E-03 (-0.6931947E-05) number of electron 1496.0000059 magnetization augmentation part 61.3555420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 5.6063 5.6063 3.4802 3.4802 2.6960 2.6960 2.7781 2.7781 1.4736 1.4736 1.5479 0.4292 0.4292 1.0878 1.0878 0.4726 0.4726 0.8948 0.8948 0.7893 0.7893 0.2375 0.2375 0.0099 0.6375 0.6375 0.6208 0.6208 0.7340 0.6800 0.6800 0.1433 0.1857 0.1678 0.2580 0.3265 0.3265 0.5643 0.5643 0.4681 free energy = -0.320491832588E+04 energy without entropy= -0.320479189522E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 52) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.7329528E-04 (-0.2732419E-05) number of electron 1496.0000059 magnetization augmentation part 61.3572111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 5.3460 5.3460 3.4895 3.4895 2.7749 2.7749 2.7656 2.7656 1.5854 1.4696 1.4696 0.6205 1.1081 1.1081 0.2960 0.5319 0.5319 0.9250 0.9250 0.7769 0.7769 0.6436 0.6436 0.2332 0.2332 0.7569 0.6837 0.6837 0.5897 0.5897 0.0094 0.5679 0.5679 0.4957 0.3428 0.2586 0.2586 0.2076 0.2076 0.1555 0.1683 free energy = -0.320491839918E+04 energy without entropy= -0.320479316080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 53) --------------------------------------- eigenvalue-minimisations : 1287 total energy-change (2. order) :-0.2262315E-04 (-0.1500189E-05) number of electron 1496.0000059 magnetization augmentation part 61.3559067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 5.7817 5.7817 3.4110 3.4110 3.3590 3.3590 2.5109 2.5109 1.5341 1.5341 1.4044 1.4044 0.3794 0.3159 1.0248 1.0248 0.5621 0.5621 0.9226 0.8149 0.8149 0.6390 0.6390 0.7868 0.2135 0.2135 0.6167 0.6167 0.6345 0.6345 0.0103 0.5980 0.5090 0.5090 0.4763 0.4763 0.2757 0.2757 0.1776 0.1776 0.1303 0.1674 free energy = -0.320491842180E+04 energy without entropy= -0.320479223889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 54) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.9126887E-04 (-0.3098411E-05) number of electron 1496.0000059 magnetization augmentation part 61.3568024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 5.1607 5.1607 4.3500 4.3500 3.5788 3.5788 2.2398 2.2398 2.1843 0.8231 1.4959 1.4959 1.1485 1.1485 1.1992 0.2806 0.5164 0.5164 0.8549 0.8549 0.6838 0.6838 0.7214 0.7214 0.2437 0.2437 0.0092 0.8005 0.6821 0.6821 0.7162 0.5623 0.5623 0.5487 0.5487 0.4906 0.2894 0.2894 0.2841 0.1326 0.1813 0.1813 0.1667 free energy = -0.320491851307E+04 energy without entropy= -0.320479310194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 55) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.1106056E-03 (-0.2968557E-05) number of electron 1496.0000059 magnetization augmentation part 61.3564480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 4.5936 4.5936 4.0718 4.0718 4.0146 4.0146 1.4492 2.2217 2.2217 2.1694 1.5055 1.5055 1.3326 1.1620 1.1620 0.5830 0.5830 0.2236 0.8662 0.8662 0.6897 0.6897 0.7240 0.7240 0.8032 0.6821 0.6821 0.7117 0.2326 0.2326 0.0082 0.5332 0.5332 0.5523 0.5523 0.4944 0.4032 0.2517 0.2517 0.1323 0.1644 0.1644 0.2405 0.1678 free energy = -0.320491862367E+04 energy without entropy= -0.320479318487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 56) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.9930140E-05 (-0.1907044E-05) number of electron 1496.0000059 magnetization augmentation part 61.3564480 magnetization free energy = -0.320491863360E+04 energy without entropy= -0.320479221248E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3269 2 -54.2463 3 -54.6096 4 -53.8428 5 -53.8532 6 -54.3204 7 -56.8043 8 -56.5482 9 -55.9725 10 -53.9834 11 -55.5026 12 -53.9966 13 -53.7172 14 -53.7031 15 -53.9919 16 -54.8768 17 -54.6086 18 -55.3784 19 -54.4230 20 -54.3307 21 -54.2881 22 -54.1633 23 -55.7860 24 -55.7190 25 -54.0558 26 -54.0240 27 -54.0171 28 -54.0812 29 -54.2995 30 -54.7337 31 -54.4118 32 -54.0093 33 -54.7640 34 -54.4202 35 -55.8298 36 -55.2982 37 -54.1078 38 -53.8890 39 -53.8477 40 -53.7019 41 -53.8877 42 -53.5192 43 -53.7590 44 -54.9550 45 -54.9516 46 -54.8296 47 -54.7226 48 -54.6066 49 -54.9998 50 -57.0875 51 -57.0428 52 -57.8500 53 -54.2331 54 -53.8887 55 -54.1231 56 -53.7714 57 -53.5061 58 -53.9681 59 -54.7276 60 -54.6289 61 -55.4055 62 -54.3357 63 -54.1369 64 -54.3967 65 -54.2114 66 -55.5909 67 -55.2677 68 -53.8484 69 -53.8940 70 -53.9020 71 -53.8820 72 -54.0237 73 -54.1682 74 -53.6622 75 -53.0747 76 -53.1945 77 -53.0521 78 -55.1039 79 -55.1954 80 -53.7169 81 -53.6450 82 -53.8595 83 -53.6795 84 -53.3492 85 -53.4797 86 -54.8967 87 -54.2152 88 -54.0436 89 -53.3017 90 -54.4226 91 -53.9627 92 -54.1323 93 -56.5111 94 -56.6307 95 -56.2692 96 -54.7663 97 -54.1293 98 -54.0282 99 -54.2680 100 -54.6794 101 -54.3352 102 -54.5598 103 -55.0982 104 -55.3516 105 -54.2709 106 -54.0095 107 -54.3678 108 -54.1252 109 -55.6094 110 -55.5443 111 -54.1364 112 -54.6102 113 -53.9396 114 -53.9764 115 -54.3977 116 -54.2290 117 -53.8298 118 -53.9933 119 -53.4022 120 -54.0233 121 -54.3140 122 -54.5800 123 -53.2941 124 -53.5628 125 -53.4050 126 -53.7624 127 -53.1287 128 -53.1206 129 -55.0804 130 -54.9600 131 -54.7811 132 -54.6363 133 -54.7951 134 -54.8347 135 -54.9461 136 -57.0124 137 -57.1556 138 -56.2220 139 -54.6383 140 -54.3481 141 -54.3811 142 -54.7852 143 -53.9464 144 -54.2384 145 -54.9751 146 -54.6924 147 -55.1526 148 -54.0083 149 -53.9606 150 -53.8398 151 -53.6730 152 -54.1605 153 -55.5403 154 -54.0826 155 -53.9338 156 -54.0022 157 -53.8324 158 -54.2077 159 -54.1122 160 -53.7950 161 -53.2334 162 -53.3122 163 -53.1217 164 -55.2077 165 -55.5797 166 -54.2970 167 -54.1252 168 -54.3368 169 -54.4373 170 -52.9627 171 -53.2413 172 -55.4482 173 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3.97836 0.002371 -0.116491 0.221164 10.05780 6.44236 14.98878 -0.037492 0.211078 0.202557 11.95222 5.65686 13.09802 -0.067497 0.207874 -0.089722 12.44065 10.36870 5.71801 -0.105986 -0.040429 -0.046170 11.06752 11.13601 7.28554 0.014075 -0.024380 0.124091 15.15207 5.98210 12.53980 -0.192806 -0.241159 0.151870 14.81458 2.62205 11.84513 -0.198941 -0.021891 0.158548 4.76232 14.48936 12.50408 0.213909 0.087763 0.220315 6.52642 1.42761 13.68737 -0.141088 0.054611 -0.207544 4.40052 7.95397 11.32773 -0.009744 -0.098692 -0.044581 5.90320 9.49281 12.20379 -0.106597 -0.041960 -0.116122 6.14632 11.68787 12.40049 -0.070565 -0.128568 -0.182911 8.34567 11.81043 12.21350 0.031586 0.098687 0.396045 14.68883 16.86752 15.09972 0.086791 -0.115303 -0.110579 16.85912 5.72107 1.40844 0.185105 0.040966 -0.074350 13.32568 17.05961 6.33614 -0.085524 0.026677 0.001559 15.41041 9.26589 11.97887 -0.033847 0.084224 -0.313487 12.82817 11.30720 16.20872 -0.194164 0.091966 0.091860 9.15812 1.33831 -0.08937 0.160674 0.308836 -0.392759 11.73153 15.68161 11.88317 -0.049553 -0.108007 -0.022671 4.16429 14.73703 1.23637 0.039461 0.335272 -0.116223 10.08577 5.38375 10.86785 -0.100529 0.038427 0.077098 2.14910 10.37713 17.02662 -0.009542 -0.234443 -0.038866 8.52863 12.64511 1.19434 0.040728 -0.048789 -0.052221 5.78963 1.22871 10.81837 0.256574 -0.341264 0.143021 ----------------------------------------------------------------------------------- total drift: 0.000283 0.012493 -0.008418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3204.9186336029 eV energy without entropy= -3204.7922124791 energy(sigma->0) = -3204.87649323 d Force = 0.1149665E+01[ 0.630E+00, 0.167E+01] d Energy = 0.1146642E+01 0.302E-02 d Force = 0.2180752E+03[ 0.216E+03, 0.220E+03] d Ewald = 0.2180717E+03 0.354E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.146642 1 .order -1.149665 -1.669803 -0.629527 (g-gl).g = 0.562E+01 g.g = 0.595E+01 gl.gl = 0.667E+01 g(Force) = 0.595E+01 g(Stress)= 0.000E+00 ortho = 0.209E-01 gamma = 0.84265 trial = 0.27959 opt step = 0.45371 (harmonic = 0.44878) maximal distance =0.07625257 next E = -3205.113931 (d E = -1.34194) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3106432E-01 (-0.1026825E+02) number of electron 1496.0000101 magnetization augmentation part 61.3498772 magnetization free energy = -0.320494968800E+04 energy without entropy= -0.320480830872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2882636E+00 (-0.2897471E+00) number of electron 1496.0000098 magnetization augmentation part 61.3966804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3659 0.3659 free energy = -0.320523795159E+04 energy without entropy= -0.320518342163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.5479093E-01 (-0.5175989E-01) number of electron 1496.0000101 magnetization augmentation part 61.2303297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2699 0.4652 0.0747 free energy = -0.320518316065E+04 energy without entropy= -0.320499826080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3115917E-01 (-0.6698685E-01) number of electron 1496.0000102 magnetization augmentation part 61.3766500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4100 0.9467 0.2024 0.0809 free energy = -0.320515200148E+04 energy without entropy= -0.320499523691E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2046777E-01 (-0.1624947E-01) number of electron 1496.0000101 magnetization augmentation part 61.3749548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5229 1.1946 0.6312 0.1775 0.0885 free energy = -0.320513153371E+04 energy without entropy= -0.320498881120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.2285950E-01 (-0.3652279E-01) number of electron 1496.0000101 magnetization augmentation part 61.3860159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6394 1.8447 0.9166 0.0891 0.1985 0.1482 free energy = -0.320515439322E+04 energy without entropy= -0.320504320498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 7) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.2116480E-01 (-0.9026115E-02) number of electron 1496.0000102 magnetization augmentation part 61.3810119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 2.1346 0.9717 0.2925 0.0891 0.1775 0.1428 free energy = -0.320513322842E+04 energy without entropy= -0.320500536818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 8) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.8628953E-02 (-0.1507444E-01) number of electron 1496.0000101 magnetization augmentation part 61.3697134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6044 2.2136 0.9477 0.4883 0.0890 0.1870 0.1714 0.1342 free energy = -0.320512459946E+04 energy without entropy= -0.320498161776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 9) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.6331122E-02 (-0.3052864E-02) number of electron 1496.0000101 magnetization augmentation part 61.3717324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5933 2.2422 0.8191 0.8191 0.2906 0.0890 0.1863 0.1665 0.1336 free energy = -0.320511826834E+04 energy without entropy= -0.320498067471E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 10) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1952285E-02 (-0.5758030E-03) number of electron 1496.0000101 magnetization augmentation part 61.3691797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5447 2.2410 0.8071 0.8071 0.3031 0.0890 0.1867 0.1867 0.1475 0.1338 free energy = -0.320511631606E+04 energy without entropy= -0.320498282962E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 11) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.1000595E-02 (-0.1814410E-03) number of electron 1496.0000101 magnetization augmentation part 61.3665958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5050 2.2442 0.8244 0.8244 0.3178 0.0890 0.1878 0.1878 0.1538 0.1338 0.0869 free energy = -0.320511531546E+04 energy without entropy= -0.320497973085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 12) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.4517671E-05 (-0.1048665E-04) number of electron 1496.0000101 magnetization augmentation part 61.3667718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4900 2.2396 0.8439 0.8439 0.2691 0.3292 0.1940 0.1940 0.1572 0.1340 0.0890 0.0963 free energy = -0.320511531998E+04 energy without entropy= -0.320497969181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 13) --------------------------------------- eigenvalue-minimisations : 1773 total energy-change (2. order) : 0.4698377E-05 (-0.2503761E-05) number of electron 1496.0000101 magnetization augmentation part 61.3667718 magnetization free energy = -0.320511531528E+04 energy without entropy= -0.320497965826E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3300 2 -54.2474 3 -54.6003 4 -53.8511 5 -53.8560 6 -54.3015 7 -56.8108 8 -56.5627 9 -55.9736 10 -53.9985 11 -55.5244 12 -53.9914 13 -53.7218 14 -53.7042 15 -53.9894 16 -54.8698 17 -54.6045 18 -55.3672 19 -54.4084 20 -54.3207 21 -54.2752 22 -54.1544 23 -55.7809 24 -55.7177 25 -54.0511 26 -54.0181 27 -54.0073 28 -54.0723 29 -54.2856 30 -54.7286 31 -54.3916 32 -53.9923 33 -54.7597 34 -54.4264 35 -55.8332 36 -55.3182 37 -54.1194 38 -53.9030 39 -53.8641 40 -53.7289 41 -53.8862 42 -53.5172 43 -53.7733 44 -54.9876 45 -54.9769 46 -54.8464 47 -54.7412 48 -54.6209 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3.22035 0.217203 0.116957 0.023658 9.46881 14.92504 2.26260 0.107670 -0.065531 0.111356 9.97239 15.32896 4.61607 -0.036606 0.076329 0.001439 5.91158 11.17958 7.96964 0.204684 -0.055509 0.268795 8.28745 11.38260 7.48306 0.123818 0.161073 -0.164157 7.56242 15.45797 6.52641 -0.080764 -0.011011 -0.090520 5.07644 15.20102 6.92802 0.195129 -0.357388 0.307849 0.95842 14.52602 5.57488 -0.305499 0.298855 0.278556 2.53165 11.46677 6.94014 0.260549 -0.543735 0.025424 1.01881 10.49243 5.29694 0.052585 -0.275883 -0.220720 0.88452 9.13979 1.74218 0.121327 -0.193584 0.132175 16.79958 10.14298 3.59938 0.024196 0.071873 0.003727 0.02953 14.01012 1.74823 0.044758 -0.176434 0.018849 1.30366 12.97955 -0.14333 0.003488 -0.066967 -0.064960 3.03887 0.34669 6.49951 -0.399165 0.909393 -0.381098 3.27397 16.03188 5.57713 0.160809 0.173857 0.434171 3.99113 16.37984 7.25629 -0.462850 -0.090476 -0.589967 2.73087 11.83177 9.43082 0.165856 -0.185990 -0.113584 1.30555 12.73025 9.89904 0.281048 0.083396 -0.410657 2.89545 13.22125 10.45089 0.082374 -0.095612 -0.124244 6.32327 3.92370 8.42895 0.082704 0.090012 -0.169032 5.56120 2.21098 10.84856 0.079681 0.395625 -0.081923 0.25753 4.41504 16.64705 -0.289303 0.361097 0.132642 15.90929 7.14448 3.09299 0.226051 -0.722427 -0.791561 0.22871 12.14836 13.92613 0.214530 0.117745 0.168807 8.95370 16.65307 9.34134 -0.208504 0.031601 -0.005876 14.32103 11.39695 12.07619 0.176245 -0.487421 -0.246752 16.54688 7.53765 10.80728 -1.723796 1.468404 0.050137 13.47408 5.50236 6.07881 0.041239 -0.021138 0.124696 4.59346 4.98492 4.11676 -0.500667 -0.086020 -0.252136 8.19635 2.91235 15.53200 -0.296291 0.202866 -0.101371 11.00395 -0.07324 0.75626 -0.918868 0.218544 1.570243 14.84197 15.52674 2.10607 -0.224128 0.039886 -0.068668 16.37205 8.60477 0.21205 -0.166447 -0.041696 0.142224 6.49058 15.04507 1.06567 -1.510778 0.453836 -0.239092 1.86344 15.11444 0.87477 0.325219 0.048296 -0.232366 1.49027 16.55745 10.04243 0.217457 -0.172760 -0.258752 4.81974 -0.01101 2.81030 0.010836 0.275139 0.123777 3.39053 12.09922 16.01628 0.052281 0.499937 0.115825 1.81256 8.08798 0.49895 -0.400196 -1.127249 1.071565 14.45968 3.00345 8.60778 -0.229631 0.302083 0.073359 4.66118 12.46150 6.15864 0.134131 -0.077171 -0.014169 7.92497 1.37988 11.60311 2.730297 1.781684 1.211168 3.91005 0.56577 9.60180 0.206671 0.025182 0.188765 9.31557 13.75304 6.57531 0.024942 0.043822 -0.014229 16.67032 12.78210 3.98018 0.027480 -0.114800 0.267564 10.04547 6.45392 15.00814 -0.024284 0.214259 0.195407 11.95159 5.65981 13.11126 -0.203787 0.241662 -0.241369 12.43001 10.36913 5.71626 -0.094410 -0.036968 -0.036142 11.06324 11.13837 7.28809 0.031824 -0.035207 0.133585 15.14449 5.97899 12.53102 -0.189431 -0.156794 0.255012 14.82341 2.62278 11.85387 -0.239201 0.002778 0.089823 4.76434 14.49058 12.50508 0.171663 0.112873 0.283188 6.54634 1.43912 13.69844 -0.163538 0.178188 -0.248119 4.39848 7.94327 11.33091 -0.029109 -0.102865 -0.074072 5.89271 9.48756 12.20266 -0.073180 -0.023758 -0.117188 6.15501 11.68516 12.39972 -0.087488 -0.162596 -0.212621 8.35266 11.82108 12.22161 0.116025 0.015290 0.302732 14.69481 16.87156 15.10332 -0.052067 -0.251251 -0.109135 16.86079 5.72150 1.40013 0.157360 0.105606 0.035006 13.32011 17.05998 6.33981 -0.105864 0.061439 0.002198 15.41333 9.26732 11.97565 -0.104396 0.044183 -0.483828 12.81878 11.30958 16.21018 -0.202165 0.162160 0.019635 9.15395 1.33504 -0.10473 0.230559 0.331635 -0.323469 11.73109 15.68545 11.88235 -0.172441 -0.168151 0.004800 4.16058 14.74638 1.23795 -0.119814 0.269401 -0.031144 10.08680 5.38451 10.87538 -0.083267 0.045149 0.055941 2.14568 10.36811 17.03226 0.028697 -0.204258 -0.082804 8.53659 12.64377 1.19071 0.043443 -0.105593 -0.087044 5.79160 1.22970 10.82780 0.234533 -0.478762 0.104203 ----------------------------------------------------------------------------------- total drift: -0.009811 0.024066 -0.038318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3205.1153152808 eV energy without entropy= -3204.9796582609 energy(sigma->0) = -3205.07009627 d Force = 0.1933676E+00[-0.532E-02, 0.392E+00] d Energy = 0.1966817E+00-0.331E-02 d Force = 0.1341532E+03[ 0.134E+03, 0.135E+03] d Ewald = 0.1341526E+03 0.568E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5290657E+00 (-0.2931276E+02) number of electron 1496.0000246 magnetization augmentation part 61.3623653 magnetization free energy = -0.320564438571E+04 energy without entropy= -0.320549686376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.7317139E+00 (-0.8852393E+00) number of electron 1496.0000242 magnetization augmentation part 61.3289797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3987 0.3987 free energy = -0.320637609957E+04 energy without entropy= -0.320626914143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.7346326E-01 (-0.3930956E+00) number of electron 1496.0000245 magnetization augmentation part 61.4126131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5013 0.8107 0.1919 free energy = -0.320630263631E+04 energy without entropy= -0.320618358815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.2156753E-01 (-0.9158866E-01) number of electron 1496.0000243 magnetization augmentation part 61.3771334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4792 0.9864 0.2836 0.1678 free energy = -0.320628106879E+04 energy without entropy= -0.320607472559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.8921429E-01 (-0.5966466E-01) number of electron 1496.0000244 magnetization augmentation part 61.3863474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 1.1179 1.1179 0.2477 0.1492 free energy = -0.320619185450E+04 energy without entropy= -0.320603203459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 6) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4428887E-02 (-0.2267534E-01) number of electron 1496.0000245 magnetization augmentation part 61.3152324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.1081 0.9429 0.2762 0.1853 0.1548 free energy = -0.320619628338E+04 energy without entropy= -0.320603626620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 7) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2766119E-01 (-0.2505605E-01) number of electron 1496.0000243 magnetization augmentation part 61.3753796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6863 2.1879 0.9240 0.4276 0.2537 0.1622 0.1622 free energy = -0.320616862219E+04 energy without entropy= -0.320601078338E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 8) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1584762E-02 (-0.9305355E-02) number of electron 1496.0000244 magnetization augmentation part 61.3818608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 2.2285 0.8445 0.8445 0.2568 0.1560 0.1683 0.1683 free energy = -0.320616703743E+04 energy without entropy= -0.320602100097E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 9) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.1108914E-01 (-0.2753512E-02) number of electron 1496.0000244 magnetization augmentation part 61.3771618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6736 2.2509 1.0077 1.0077 0.3149 0.3149 0.1861 0.1535 0.1535 free energy = -0.320615594829E+04 energy without entropy= -0.320601619757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 10) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3371439E-02 (-0.1479354E-02) number of electron 1496.0000244 magnetization augmentation part 61.3458592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6469 2.2753 1.0209 1.0209 0.4442 0.2828 0.2828 0.1926 0.1515 0.1515 free energy = -0.320615257685E+04 energy without entropy= -0.320599968661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 11) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.1209150E-02 (-0.9448928E-03) number of electron 1496.0000244 magnetization augmentation part 61.3647818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6293 2.2810 1.0116 1.0116 0.5010 0.5010 0.2744 0.2062 0.2035 0.1521 0.1507 free energy = -0.320615136770E+04 energy without entropy= -0.320600859702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 12) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.4692476E-03 (-0.4736364E-03) number of electron 1496.0000244 magnetization augmentation part 61.3669060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.2991 1.1200 1.1200 0.7868 0.7868 0.2774 0.2774 0.1513 0.1513 0.1945 0.1945 free energy = -0.320615183694E+04 energy without entropy= -0.320600840819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 13) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2307462E-03 (-0.4243589E-03) number of electron 1496.0000244 magnetization augmentation part 61.3569278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 2.3498 1.2301 1.2301 0.8361 0.8361 0.2816 0.2577 0.2577 0.1958 0.1513 0.1513 0.1751 free energy = -0.320615160620E+04 energy without entropy= -0.320600653244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 14) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.4465134E-03 (-0.2098835E-03) number of electron 1496.0000244 magnetization augmentation part 61.3618466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 2.3741 1.2365 1.2365 0.8315 0.8315 0.4904 0.2731 0.2731 0.2442 0.1934 0.1512 0.1512 0.1753 free energy = -0.320615115968E+04 energy without entropy= -0.320600660843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 15) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.4602139E-04 (-0.5396767E-04) number of electron 1496.0000244 magnetization augmentation part 61.3650397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6519 2.4000 1.2901 1.2901 0.8976 0.8976 0.6263 0.3189 0.2673 0.2673 0.1985 0.1985 0.1512 0.1512 0.1718 free energy = -0.320615120571E+04 energy without entropy= -0.320600831320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 16) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.3777225E-04 (-0.3741443E-04) number of electron 1496.0000244 magnetization augmentation part 61.3598421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.4696 1.6422 1.6422 0.9521 0.8813 0.8813 0.4515 0.2685 0.2685 0.2457 0.1974 0.1741 0.1506 0.1506 0.1540 free energy = -0.320615116793E+04 energy without entropy= -0.320600616511E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 17) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) : 0.3820896E-06 (-0.2496843E-04) number of electron 1496.0000244 magnetization augmentation part 61.3650895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 2.5804 1.6747 1.5149 0.9387 0.9387 0.7793 0.7793 0.4457 0.2685 0.2685 0.2462 0.1976 0.1740 0.1505 0.1505 0.1538 free energy = -0.320615116755E+04 energy without entropy= -0.320600892226E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 18) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) : 0.4106798E-05 (-0.1931048E-04) number of electron 1496.0000244 magnetization augmentation part 61.3594862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7211 2.4848 1.7818 1.7818 1.1884 0.9896 0.8136 0.8136 0.4571 0.3338 0.2741 0.2741 0.2403 0.1985 0.1736 0.1505 0.1505 0.1530 free energy = -0.320615116344E+04 energy without entropy= -0.320600534418E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 19) --------------------------------------- eigenvalue-minimisations : 1422 total energy-change (2. order) : 0.2026181E-04 (-0.1180137E-04) number of electron 1496.0000244 magnetization augmentation part 61.3641593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 2.5555 2.1114 1.5886 1.4718 0.9494 0.9494 0.8653 0.8653 0.4466 0.3073 0.2746 0.2746 0.2383 0.1987 0.1736 0.1529 0.1505 0.1505 free energy = -0.320615114318E+04 energy without entropy= -0.320600845339E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 20) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.1503548E-05 (-0.1244158E-05) number of electron 1496.0000244 magnetization augmentation part 61.3641593 magnetization free energy = -0.320615114469E+04 energy without entropy= -0.320600780114E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3106 2 -54.2231 3 -54.5938 4 -53.8444 5 -53.8123 6 -54.2729 7 -56.7933 8 -56.5628 9 -55.9592 10 -54.0291 11 -55.5561 12 -53.9986 13 -53.7317 14 -53.7133 15 -53.9952 16 -54.8744 17 -54.6096 18 -55.3585 19 -54.3904 20 -54.3041 21 -54.2598 22 -54.1458 23 -55.7731 24 -55.7172 25 -54.0436 26 -54.0140 27 -54.0013 28 -54.0690 29 -54.2743 30 -54.7125 31 -54.4050 32 -54.0032 33 -54.7688 34 -54.4560 35 -55.9079 36 -55.3148 37 -54.1133 38 -53.8978 39 -53.8494 40 -53.7236 41 -53.8905 42 -53.5219 43 -53.7675 44 -54.9677 45 -54.9559 46 -54.8345 47 -54.7290 48 -54.6117 49 -55.0082 50 -57.0892 51 -57.0404 52 -57.8590 53 -54.2344 54 -53.8910 55 -54.1233 56 -53.7738 57 -53.5205 58 -53.9739 59 -54.7260 60 -54.6276 61 -55.4115 62 -54.3432 63 -54.1402 64 -54.3990 65 -54.2108 66 -55.5863 67 -55.2643 68 -53.8492 69 -53.8894 70 -53.8974 71 -53.8778 72 -54.0179 73 -54.1594 74 -53.6475 75 -53.0494 76 -53.1847 77 -53.0414 78 -55.0777 79 -55.1612 80 -53.6825 81 -53.6120 82 -53.8303 83 -53.6515 84 -53.3286 85 -53.4666 86 -54.8471 87 -54.2476 88 -54.0635 89 -53.3381 90 -54.4345 91 -53.9576 92 -54.1698 93 -56.4768 94 -56.6501 95 -56.2627 96 -54.7477 97 -54.1306 98 -54.0089 99 -54.2594 100 -54.6543 101 -54.3208 102 -54.5529 103 -55.0727 104 -55.3449 105 -54.2591 106 -54.0085 107 -54.3610 108 -54.1335 109 -55.6076 110 -55.5656 111 -54.1486 112 -54.6094 113 -53.9506 114 -53.9952 115 -54.4065 116 -54.2241 117 -53.8177 118 -54.0003 119 -53.4018 120 -54.0196 121 -54.3269 122 -54.5814 123 -53.2976 124 -53.5647 125 -53.4078 126 -53.7654 127 -53.1523 128 -53.1153 129 -55.0913 130 -54.9113 131 -54.7141 132 -54.5889 133 -54.7577 134 -54.8146 135 -54.9426 136 -57.0039 137 -57.2164 138 -56.2705 139 -54.6363 140 -54.3752 141 -54.3800 142 -54.7518 143 -53.9358 144 -54.2343 145 -54.9999 146 -54.6959 147 -55.1134 148 -53.9606 149 -53.9013 150 -53.8090 151 -53.6361 152 -54.0611 153 -55.5583 154 -54.1084 155 -53.9711 156 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11.99035 -0.135099 0.049452 0.021973 0.75173 15.04096 11.84038 -0.188450 0.021877 0.353684 0.33334 15.78990 13.40071 0.395434 0.002802 -0.076220 8.64372 15.19355 11.71034 -0.118616 0.037768 0.024906 3.98107 14.74160 10.11686 -0.270224 0.218682 -0.122233 4.87906 12.96799 11.25812 0.126098 -0.073284 -0.056642 6.66803 10.74729 14.98724 0.282861 0.245581 -0.210083 5.70978 14.38757 14.32161 0.123705 0.034182 -0.101112 6.92496 15.10444 16.46431 -0.049525 0.557874 -0.048561 7.41585 10.79285 1.00378 0.205511 -0.022627 -0.016156 9.34551 14.58147 0.66297 -0.034777 -0.009486 -0.048932 8.37583 11.48915 5.58277 -0.112923 0.104398 -0.096085 7.85390 11.02946 3.22093 0.198247 0.086494 0.013309 9.48642 14.91905 2.25744 0.112234 -0.049882 0.089718 9.97694 15.33756 4.60963 -0.096644 -0.054672 -0.043098 5.93426 11.17596 7.99150 0.150491 -0.166470 0.225061 8.30537 11.39739 7.48737 0.112874 0.083355 -0.166647 7.54854 15.45905 6.52022 -0.057782 -0.037084 -0.041327 5.06832 15.18430 6.93143 0.101667 -0.214948 0.146187 0.95684 14.54620 5.57431 -0.310066 0.219339 0.255643 2.52257 11.44922 6.96318 0.031101 -0.357775 -0.098137 1.02385 10.49341 5.28752 0.049737 -0.185767 -0.167708 0.89076 9.12668 1.75858 0.144594 -0.151781 0.079222 16.80573 10.13921 3.61360 0.012988 0.035629 0.012734 0.01759 13.99491 1.74399 0.042709 -0.102545 0.016011 1.29710 12.96272 -0.14321 -0.024702 -0.110174 -0.015285 3.01344 0.35091 6.47925 -0.240279 0.550729 -0.372966 3.29165 16.01775 5.57714 0.036377 0.191325 0.349125 4.00101 16.38173 7.22127 -0.311028 -0.038222 -0.274898 2.75135 11.82232 9.41993 0.126123 -0.162907 -0.086624 1.31714 12.71823 9.87268 0.074149 0.038511 -0.313056 2.89621 13.20746 10.45614 0.023993 -0.127369 -0.222560 6.33960 3.92491 8.39725 0.078332 0.098553 -0.134722 5.57010 2.21459 10.85132 0.259392 0.117456 -0.032100 0.26581 4.42624 16.63155 0.147631 -0.075133 -0.161722 15.91019 7.12349 3.10228 0.315745 -0.263724 -0.227484 0.24414 12.15665 13.93061 0.192506 0.072785 0.173234 8.95025 16.65113 9.33894 -0.241377 -0.053958 -0.000675 14.32060 11.38835 12.07436 0.048175 -0.007599 -0.003328 16.55479 7.55460 10.79803 -0.835893 0.595407 0.039312 13.47102 5.50288 6.09140 0.032993 -0.001312 0.109856 4.58942 4.98051 4.10360 -0.279095 -0.008187 -0.130072 8.18322 2.92488 15.53528 0.013203 0.060326 0.022761 10.94137 -0.08528 0.75175 -0.401082 0.777413 1.900370 14.83956 15.52517 2.09069 -0.152883 0.071645 -0.054031 16.36928 8.60360 0.20634 -0.150630 0.027541 -0.061039 6.46395 15.05407 1.06216 0.801368 0.002439 0.462953 1.86548 15.10969 0.85235 -2.242232 -0.197414 0.621408 1.50412 16.55822 10.04531 0.032222 0.081856 -0.220614 4.81779 -0.00179 2.82291 0.069686 0.201221 0.098264 3.37554 12.08369 16.01906 0.097953 0.692234 0.108867 1.80997 8.06246 0.52360 0.235423 0.519393 -0.570500 14.45673 3.00499 8.61417 -0.169295 0.472412 0.001239 4.68156 12.44600 6.15259 0.089803 -0.341175 0.046455 7.96445 1.38448 11.60762 -0.727519 -0.602145 -0.188845 3.91317 0.56610 9.60560 -0.293157 0.367582 -0.157342 9.31336 13.76568 6.56869 0.069582 0.058099 0.115679 16.66709 12.77154 3.98652 0.010573 -0.073259 0.181558 10.02594 6.47474 15.04086 -0.011795 0.207561 0.179557 11.94794 5.66756 13.12870 -0.121334 0.176052 -0.336197 12.41219 10.36931 5.71305 -0.087226 -0.028434 -0.021056 11.05699 11.14159 7.29381 0.042440 -0.045832 0.137760 15.13019 5.97210 12.52069 -0.019155 -0.065873 0.232698 14.83403 2.62394 11.86867 -0.246035 0.019035 -0.045011 4.76974 14.49396 12.51037 0.151933 0.068762 0.235637 6.57522 1.45939 13.71243 -0.224233 0.286457 -0.269893 4.39492 7.92527 11.33491 -0.065258 -0.094809 -0.100041 5.87541 9.47906 12.19937 -0.050777 -0.016127 -0.105919 6.16740 11.67881 12.39573 0.036882 -0.074292 -0.195956 8.36507 11.83786 12.23820 0.200622 -0.057432 0.144823 14.70344 16.87455 15.10749 -0.187422 -0.241790 -0.154885 16.86546 5.72356 1.38764 0.096733 0.203469 0.233029 13.31005 17.06136 6.34555 -0.048926 0.031738 -0.007211 15.41651 9.27012 11.96431 0.013870 -0.014525 -0.198280 12.80149 11.31541 16.21272 -0.170281 0.088640 -0.108344 9.15047 1.33429 -0.13289 -0.077739 0.352431 -0.099436 11.72815 15.68923 11.88112 -0.270023 -0.050026 0.008111 4.15322 14.76447 1.24000 -0.164411 0.065380 0.372469 10.08732 5.38629 10.88785 0.086049 -0.051356 -0.001101 2.14073 10.35139 17.03995 0.044603 -0.136182 -0.143404 8.54958 12.64030 1.18391 0.070752 -0.125590 -0.053004 5.79775 1.22497 10.84384 -0.262315 0.070150 -0.062903 ----------------------------------------------------------------------------------- total drift: 0.014638 0.025471 -0.092709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3206.1511446866 eV energy without entropy= -3206.0078011351 energy(sigma->0) = -3206.10336350 d Force = 0.1042190E+01[ 0.444E+00, 0.164E+01] d Energy = 0.1035829E+01 0.636E-02 d Force = 0.2270823E+03[ 0.225E+03, 0.229E+03] d Ewald = 0.2270773E+03 0.495E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.035829 1 .order -1.042190 -1.640709 -0.443672 (g-gl).g = 0.594E+01 g.g = 0.607E+01 gl.gl = 0.595E+01 g(Force) = 0.607E+01 g(Stress)= 0.000E+00 ortho =-0.305E-01 gamma = 0.99804 trial = 0.27175 opt step = 0.37714 (harmonic = 0.37247) maximal distance =0.06598349 next E = -3206.236802 (d E = -1.12149) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1197942E-01 (-0.4410228E+01) number of electron 1496.0000222 magnetization augmentation part 61.3616120 magnetization free energy = -0.320616312261E+04 energy without entropy= -0.320601466067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1098895E+00 (-0.1137564E+00) number of electron 1496.0000222 magnetization augmentation part 61.3923707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3781 0.3781 free energy = -0.320627301215E+04 energy without entropy= -0.320617238541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.7003413E-02 (-0.3894078E-01) number of electron 1496.0000221 magnetization augmentation part 61.3105391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3813 0.6588 0.1039 free energy = -0.320626600874E+04 energy without entropy= -0.320609857721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.4387546E-03 (-0.1733790E-01) number of electron 1496.0000222 magnetization augmentation part 61.3783983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4414 1.0177 0.1825 0.1241 free energy = -0.320626556998E+04 energy without entropy= -0.320608831542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 5) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.2429591E-01 (-0.8922769E-02) number of electron 1496.0000222 magnetization augmentation part 61.3890003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6486 1.3487 0.9387 0.1535 0.1535 free energy = -0.320624127407E+04 energy without entropy= -0.320610886381E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 6) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.1090881E-01 (-0.1097002E-01) number of electron 1496.0000221 magnetization augmentation part 61.3559038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6927 2.0339 0.9657 0.1557 0.1541 0.1541 free energy = -0.320625218288E+04 energy without entropy= -0.320609530776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 7) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1416310E-01 (-0.8696292E-02) number of electron 1496.0000222 magnetization augmentation part 61.3354220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.1100 0.9411 0.3552 0.1531 0.1679 0.1679 free energy = -0.320623801978E+04 energy without entropy= -0.320607290625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 8) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.2336853E-02 (-0.1741471E-02) number of electron 1496.0000222 magnetization augmentation part 61.3692489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 2.2004 0.8159 0.7982 0.1664 0.1664 0.1522 0.1376 free energy = -0.320623568293E+04 energy without entropy= -0.320609957663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 9) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.4592637E-03 (-0.1310028E-02) number of electron 1496.0000222 magnetization augmentation part 61.3688461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6413 2.2505 0.9654 0.9654 0.3209 0.1721 0.1721 0.1422 0.1422 free energy = -0.320623614220E+04 energy without entropy= -0.320609339951E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 10) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.4970883E-03 (-0.3715677E-03) number of electron 1496.0000222 magnetization augmentation part 61.3752098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 2.2912 1.0985 1.0985 0.5064 0.1698 0.1698 0.1793 0.1411 0.1411 free energy = -0.320623663928E+04 energy without entropy= -0.320609785007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 11) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) : 0.8205469E-03 (-0.1994892E-03) number of electron 1496.0000222 magnetization augmentation part 61.3652352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 2.3065 1.1555 1.1555 0.7449 0.4617 0.1666 0.1666 0.1780 0.1400 0.1400 free energy = -0.320623581874E+04 energy without entropy= -0.320609133477E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1349048E-03 (-0.2147008E-04) number of electron 1496.0000222 magnetization augmentation part 61.3658898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6674 2.3231 1.2160 1.2160 0.7579 0.6227 0.4140 0.1667 0.1667 0.1784 0.1400 0.1400 free energy = -0.320623595364E+04 energy without entropy= -0.320609201552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 13) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.5261623E-05 (-0.1801640E-04) number of electron 1496.0000222 magnetization augmentation part 61.3657966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 2.3539 1.2880 1.2880 0.8473 0.8473 0.4471 0.1400 0.1400 0.1666 0.1666 0.1781 0.1996 free energy = -0.320623595890E+04 energy without entropy= -0.320609183449E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 14) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) : 0.1372762E-04 (-0.1627578E-04) number of electron 1496.0000222 magnetization augmentation part 61.3651869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 2.4762 1.6344 1.0859 1.0859 0.9869 0.4633 0.3698 0.1666 0.1666 0.1400 0.1400 0.1785 0.1674 free energy = -0.320623594518E+04 energy without entropy= -0.320609091084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 15) --------------------------------------- eigenvalue-minimisations : 1458 total energy-change (2. order) : 0.6088914E-05 (-0.4699019E-05) number of electron 1496.0000222 magnetization augmentation part 61.3651869 magnetization free energy = -0.320623593909E+04 energy without entropy= -0.320609178296E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3050 2 -54.2151 3 -54.5925 4 -53.8456 5 -53.8018 6 -54.2638 7 -56.7879 8 -56.5654 9 -55.9552 10 -54.0393 11 -55.5680 12 -54.0009 13 -53.7347 14 -53.7154 15 -53.9973 16 -54.8762 17 -54.6117 18 -55.3551 19 -54.3834 20 -54.2976 21 -54.2540 22 -54.1426 23 -55.7700 24 -55.7165 25 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6.67538 10.74976 14.97987 0.265855 0.224463 -0.206534 5.71090 14.39211 14.32224 0.182726 0.021050 -0.088159 6.92377 15.10515 16.46245 -0.095388 0.602631 0.010175 7.42440 10.79110 1.00219 0.192703 -0.042345 -0.014808 9.35216 14.57996 0.66176 -0.067248 -0.048862 -0.068500 8.37684 11.49222 5.58327 -0.116243 0.094279 -0.097512 7.86085 11.02902 3.22116 0.190567 0.074882 0.009341 9.49325 14.91673 2.25544 0.113791 -0.043708 0.081398 9.97871 15.34090 4.60714 -0.119356 -0.104745 -0.060056 5.94305 11.17456 7.99998 0.130610 -0.206659 0.208637 8.31231 11.40312 7.48904 0.107888 0.054182 -0.167529 7.54316 15.45948 6.51782 -0.048920 -0.047273 -0.022570 5.06517 15.17782 6.93275 0.063127 -0.158414 0.084026 0.95623 14.55403 5.57409 -0.312070 0.189152 0.248481 2.51906 11.44241 6.97212 -0.056253 -0.283710 -0.149114 1.02580 10.49379 5.28387 0.048335 -0.150790 -0.147217 0.89318 9.12159 1.76495 0.153476 -0.135535 0.058538 16.80812 10.13776 3.61911 0.008613 0.021969 0.015937 0.01296 13.98901 1.74234 0.041843 -0.074305 0.014660 1.29455 12.95620 -0.14317 -0.035553 -0.126854 0.003940 3.00358 0.35255 6.47140 -0.173940 0.410494 -0.368461 3.29851 16.01228 5.57714 -0.013132 0.197948 0.316286 4.00485 16.38247 7.20770 -0.247690 -0.016709 -0.152580 2.75929 11.81865 9.41571 0.109402 -0.152513 -0.075535 1.32163 12.71358 9.86245 -0.005978 0.020911 -0.276837 2.89650 13.20211 10.45818 0.000975 -0.140158 -0.262225 6.34594 3.92537 8.38495 0.077453 0.100071 -0.121139 5.57356 2.21599 10.85238 0.326493 0.012490 -0.010145 0.26902 4.43058 16.62554 0.325691 -0.249703 -0.281468 15.91053 7.11535 3.10588 0.349785 -0.086099 0.003285 0.25013 12.15986 13.93235 0.184431 0.056209 0.173301 8.94891 16.65037 9.33801 -0.256370 -0.085039 0.003197 14.32044 11.38501 12.07365 -0.003647 0.188581 0.098238 16.55787 7.56117 10.79444 -0.447995 0.218511 0.031773 13.46984 5.50308 6.09629 0.030058 0.007074 0.104108 4.58785 4.97880 4.09849 -0.193442 0.022359 -0.080443 8.17812 2.92974 15.53655 0.136857 0.000537 0.069561 10.91710 -0.08994 0.74999 -0.199145 0.981431 2.011948 14.83862 15.52456 2.08473 -0.126435 0.084786 -0.047840 16.36821 8.60314 0.20412 -0.144142 0.054341 -0.138496 6.45362 15.05757 1.06080 1.868939 -0.209757 0.790304 1.86627 15.10785 0.84365 -3.413792 -0.314816 0.996855 1.50949 16.55851 10.04643 -0.039574 0.180879 -0.203637 4.81703 0.00179 2.82780 0.089853 0.173540 0.089452 3.36972 12.07766 16.02014 0.114631 0.768061 0.105420 1.80896 8.05256 0.53316 0.444389 1.055741 -1.111938 14.45559 3.00558 8.61665 -0.145931 0.540986 -0.028681 4.68946 12.43998 6.15024 0.076454 -0.441397 0.076646 7.97975 1.38627 11.60937 -1.712158 -1.254414 -0.560690 3.91437 0.56623 9.60707 -0.505914 0.502342 -0.306304 9.31250 13.77058 6.56613 0.085740 0.065435 0.167181 16.66583 12.76744 3.98898 0.005836 -0.059034 0.148521 10.01837 6.48281 15.05355 -0.003560 0.203773 0.176184 11.94653 5.67057 13.13547 -0.087267 0.151116 -0.369927 12.40529 10.36938 5.71181 -0.084230 -0.024756 -0.015403 11.05457 11.14283 7.29603 0.046581 -0.049751 0.137847 15.12464 5.96943 12.51668 0.048534 -0.030780 0.223135 14.83815 2.62440 11.87440 -0.250613 0.027268 -0.097948 4.77184 14.49527 12.51241 0.143888 0.051998 0.217440 6.58642 1.46725 13.71786 -0.248713 0.326015 -0.285202 4.39355 7.91828 11.33646 -0.079186 -0.093331 -0.109130 5.86870 9.47576 12.19809 -0.042504 -0.014166 -0.100293 6.17220 11.67635 12.39418 0.083205 -0.038399 -0.189333 8.36988 11.84437 12.24463 0.234428 -0.086726 0.084699 14.70679 16.87571 15.10911 -0.240747 -0.240399 -0.172990 16.86727 5.72436 1.38279 0.077921 0.239098 0.307545 13.30615 17.06189 6.34777 -0.026963 0.020993 -0.011204 15.41775 9.27121 11.95991 0.059690 -0.037490 -0.087176 12.79478 11.31767 16.21370 -0.158010 0.059688 -0.158556 9.14912 1.33400 -0.14381 -0.199721 0.359227 -0.011784 11.72701 15.69070 11.88065 -0.304533 -0.007076 0.008678 4.15037 14.77149 1.24080 -0.182322 -0.017825 0.532841 10.08751 5.38698 10.89268 0.150777 -0.089432 -0.026705 2.13881 10.34490 17.04294 0.050982 -0.100646 -0.167392 8.55461 12.63895 1.18128 0.083308 -0.132174 -0.040229 5.80014 1.22313 10.85006 -0.488935 0.293322 -0.146741 ----------------------------------------------------------------------------------- total drift: 0.012359 0.009108 -0.059221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3206.2359390865 eV energy without entropy= -3206.0917829603 energy(sigma->0) = -3206.18788704 d Force = 0.8488046E-01[-0.230E-02, 0.172E+00] d Energy = 0.8479440E-01 0.861E-04 d Force = 0.8682093E+02[ 0.865E+02, 0.872E+02] d Ewald = 0.8682084E+02 0.924E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4492479E+00 (-0.3225241E+02) number of electron 1496.0000160 magnetization augmentation part 61.3353429 magnetization free energy = -0.320668519306E+04 energy without entropy= -0.320657797971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.7877870E+00 (-0.9119483E+00) number of electron 1496.0000153 magnetization augmentation part 61.3578781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3927 0.3927 free energy = -0.320747298007E+04 energy without entropy= -0.320733791734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.8300577E-01 (-0.1539295E+00) number of electron 1496.0000155 magnetization augmentation part 61.3800160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4994 0.8125 0.1862 free energy = -0.320738997430E+04 energy without entropy= -0.320735993754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.1191900E+00 (-0.1100560E+00) number of electron 1496.0000159 magnetization augmentation part 60.9096682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3937 0.9429 0.1872 0.0509 free energy = -0.320750916429E+04 energy without entropy= -0.320725979852E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 5) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.2565534E+00 (-0.3217003E+00) number of electron 1496.0000155 magnetization augmentation part 61.3538751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4401 1.0303 0.5006 0.1842 0.0453 free energy = -0.320725261092E+04 energy without entropy= -0.320713875155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 6) --------------------------------------- eigenvalue-minimisations : 3051 total energy-change (2. order) :-0.5410904E-01 (-0.8000892E-01) number of electron 1496.0000155 magnetization augmentation part 61.3472059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 1.8974 0.9350 0.1939 0.1504 0.0465 free energy = -0.320730671997E+04 energy without entropy= -0.320718015883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3131540E-01 (-0.5119615E-01) number of electron 1496.0000153 magnetization augmentation part 61.3325045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6193 2.1056 0.9508 0.2675 0.1963 0.1492 0.0464 free energy = -0.320727540457E+04 energy without entropy= -0.320707731707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 8) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1659873E-01 (-0.2636227E-01) number of electron 1496.0000155 magnetization augmentation part 61.3516578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.2611 0.9434 0.6772 0.0464 0.2051 0.1470 0.1695 free energy = -0.320725880584E+04 energy without entropy= -0.320709482826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.3805761E-02 (-0.6111334E-02) number of electron 1496.0000155 magnetization augmentation part 61.3442643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6140 2.3114 0.8730 0.8730 0.2959 0.0464 0.1987 0.1481 0.1655 free energy = -0.320725500008E+04 energy without entropy= -0.320708278867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1709406E-02 (-0.2230315E-02) number of electron 1496.0000155 magnetization augmentation part 61.3452676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6024 2.3306 0.9501 0.9501 0.4293 0.0464 0.2031 0.2031 0.1490 0.1601 free energy = -0.320725329067E+04 energy without entropy= -0.320707553795E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 11) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1206838E-02 (-0.7533489E-03) number of electron 1496.0000155 magnetization augmentation part 61.3462591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6242 2.3445 1.1108 1.1108 0.6483 0.3049 0.0464 0.1984 0.1779 0.1497 0.1497 free energy = -0.320725208384E+04 energy without entropy= -0.320707511135E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 12) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.9072052E-03 (-0.2484499E-03) number of electron 1496.0000155 magnetization augmentation part 61.3440078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.3597 1.2645 1.2645 0.7183 0.4198 0.0464 0.2771 0.1997 0.1748 0.1500 0.1500 free energy = -0.320725117663E+04 energy without entropy= -0.320707543578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 13) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.9832853E-03 (-0.1198046E-03) number of electron 1496.0000155 magnetization augmentation part 61.3441208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.3829 1.2928 1.2928 0.6652 0.6652 0.3914 0.0464 0.2675 0.1992 0.1750 0.1497 0.1497 free energy = -0.320725019335E+04 energy without entropy= -0.320707570093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5260372E-03 (-0.5826507E-04) number of electron 1496.0000155 magnetization augmentation part 61.3441855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.4094 1.3001 1.3001 0.8033 0.8033 0.4073 0.0464 0.2712 0.1497 0.1497 0.1747 0.1990 0.2137 free energy = -0.320724966731E+04 energy without entropy= -0.320707521349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 15) --------------------------------------- eigenvalue-minimisations : 2079 total energy-change (2. order) : 0.5670340E-03 (-0.2275516E-04) number of electron 1496.0000155 magnetization augmentation part 61.3437537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 2.4251 1.2957 1.2957 0.8759 0.8759 0.5524 0.3843 0.0464 0.2695 0.1991 0.1498 0.1498 0.1742 0.1767 free energy = -0.320724910027E+04 energy without entropy= -0.320707600366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 16) --------------------------------------- eigenvalue-minimisations : 1890 total energy-change (2. order) : 0.5897293E-03 (-0.6774603E-05) number of electron 1496.0000155 magnetization augmentation part 61.3440085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6544 2.4249 1.3200 1.3200 1.0445 1.0445 0.6483 0.4678 0.3773 0.0464 0.2692 0.1993 0.1498 0.1498 0.1745 0.1794 free energy = -0.320724851054E+04 energy without entropy= -0.320707711330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 17) --------------------------------------- eigenvalue-minimisations : 1683 total energy-change (2. order) : 0.6937602E-03 (-0.3620409E-05) number of electron 1496.0000155 magnetization augmentation part 61.3441190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6177 2.4256 1.3241 1.3241 1.0414 1.0414 0.6553 0.4674 0.3769 0.0464 0.2692 0.1993 0.1498 0.1498 0.1745 0.1790 0.0597 free energy = -0.320724781678E+04 energy without entropy= -0.320707833839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 18) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) : 0.1575818E-03 (-0.1249604E-05) number of electron 1496.0000155 magnetization augmentation part 61.3441527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 2.4299 1.3616 1.3616 0.9126 1.0406 1.0406 0.5881 0.5881 0.4423 0.3709 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1779 free energy = -0.320724765920E+04 energy without entropy= -0.320707857498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 19) --------------------------------------- eigenvalue-minimisations : 1278 total energy-change (2. order) :-0.2785565E-03 (-0.4459802E-06) number of electron 1496.0000155 magnetization augmentation part 61.3440822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 3.6807 2.4431 1.5104 1.5104 1.0596 1.0596 0.6949 0.6949 0.5681 0.4605 0.3738 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1781 free energy = -0.320724793776E+04 energy without entropy= -0.320707798455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 20) --------------------------------------- eigenvalue-minimisations : 1809 total energy-change (2. order) :-0.1063780E-02 (-0.5329893E-05) number of electron 1496.0000155 magnetization augmentation part 61.3438950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 3.4952 3.4952 2.4240 1.3341 1.3341 1.0615 1.0615 0.7907 0.7907 0.6700 0.4596 0.3737 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320724900154E+04 energy without entropy= -0.320707611991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 21) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.4623003E-02 (-0.5360269E-04) number of electron 1496.0000155 magnetization augmentation part 61.3459506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 6.5146 2.4064 2.0422 2.0422 1.1497 1.1497 1.0905 1.0905 0.7966 0.7966 0.6261 0.4594 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320724437854E+04 energy without entropy= -0.320708616843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 22) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.3928493E-02 ( 0.1168580E-04) number of electron 1496.0000155 magnetization augmentation part 61.3436972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 10.8811 2.3923 2.2297 2.2297 1.1633 1.1633 1.0925 1.0925 0.7933 0.7933 0.6322 0.4632 0.4381 0.3735 0.0464 0.2692 0.1993 0.1498 0.1498 0.1780 0.1744 free energy = -0.320724830703E+04 energy without entropy= -0.320707631666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 23) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.3452804E-02 (-0.7288455E-04) number of electron 1496.0000155 magnetization augmentation part 61.3442278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.9340 2.9340 2.3805 2.1412 2.1412 1.1462 1.1462 1.0379 1.0379 0.7847 0.7847 0.6293 0.5357 0.4583 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320725175983E+04 energy without entropy= -0.320707271306E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 24) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.2301514E-02 (-0.3652314E-04) number of electron 1496.0000155 magnetization augmentation part 61.3439063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 3.6460 3.6460 2.4189 2.0356 2.0356 1.2464 1.2464 0.9844 0.9844 0.8545 0.8545 0.6982 0.5581 0.5581 0.4591 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320724945832E+04 energy without entropy= -0.320707532766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 25) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8200766E-03 (-0.5438051E-05) number of electron 1496.0000155 magnetization augmentation part 61.3436862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 6.0233 6.0233 2.4334 2.0067 2.0067 1.2951 1.2951 0.9560 0.9560 0.8334 0.8334 0.7809 0.7809 0.6227 0.5154 0.4589 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320725027840E+04 energy without entropy= -0.320707395529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 26) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) : 0.4370666E-02 (-0.9045395E-04) number of electron 1496.0000155 magnetization augmentation part 61.3444179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 9.0316 9.0316 2.4196 2.4196 2.2177 1.1396 1.1396 0.9912 0.9912 0.8551 0.8551 0.8494 0.8494 0.7300 0.5855 0.5855 0.4590 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 free energy = -0.320724590773E+04 energy without entropy= -0.320708202368E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 27) --------------------------------------- eigenvalue-minimisations : 2529 total energy-change (2. order) : 0.1412237E-01 ( 0.1397137E-02) number of electron 1496.0000155 magnetization augmentation part 61.3442437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 8.8849 8.8849 2.4729 2.4729 2.1999 1.1328 1.1328 0.9973 0.9973 0.8592 0.8592 0.8483 0.8483 0.7262 0.5883 0.5883 0.4590 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 0.0150 free energy = -0.320723178536E+04 energy without entropy= -0.320710316029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 28) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.2484541E-03 (-0.1825222E-03) number of electron 1496.0000155 magnetization augmentation part 61.3450769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 8.7040 8.7040 2.4891 2.4891 2.1865 1.1205 1.1205 1.0050 1.0050 0.8520 0.8520 0.8472 0.8472 0.7258 0.5906 0.5906 0.4590 0.3736 0.0464 0.2692 0.1993 0.1498 0.1498 0.1744 0.1780 0.0366 0.0366 free energy = -0.320723203382E+04 energy without entropy= -0.320710353120E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 29) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) :-0.3499328E-05 (-0.3466292E-05) number of electron 1496.0000155 magnetization augmentation part 61.3450769 magnetization free energy = -0.320723203732E+04 energy without entropy= -0.320710350703E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3457 2 -54.2441 3 -54.6174 4 -53.8832 5 -53.8019 6 -54.2658 7 -56.7814 8 -56.5903 9 -55.9459 10 -54.0679 11 -55.5831 12 -54.0104 13 -53.7488 14 -53.7241 15 -54.0015 16 -54.8810 17 -54.6210 18 -55.3252 19 -54.3299 20 -54.2409 21 -54.2213 22 -54.1165 23 -55.7322 24 -55.7130 25 -54.0281 26 -54.0137 27 -53.9989 28 -54.0720 29 -54.2673 30 -54.7078 31 -54.4160 32 -54.0170 33 -54.7765 34 -54.4687 35 -55.9608 36 -55.3223 37 -54.1064 38 -53.8978 39 -53.8483 40 -53.7336 41 -53.8989 42 -53.5372 43 -53.7683 44 -54.9214 45 -54.9199 46 -54.8134 47 -54.7049 48 -54.5918 49 -54.9885 50 -57.0641 51 -57.1154 52 -57.8559 53 -54.2248 54 -53.8836 55 -54.1133 56 -53.7630 57 -53.5239 58 -53.9650 59 -54.7134 60 -54.6128 61 -55.4118 62 -54.3438 63 -54.1371 64 -54.3971 65 -54.2073 66 -55.5789 67 -55.2632 68 -53.8548 69 -53.8890 70 -53.8935 71 -53.8751 72 -54.0146 73 -54.1591 74 -53.6377 75 -53.0400 76 -53.1724 77 -53.0346 78 -55.0574 79 -55.1329 80 -53.6506 81 -53.5821 82 -53.8043 83 -53.6224 84 -53.3273 85 -53.4654 86 -54.8072 87 -54.2762 88 -54.0716 89 -53.3353 90 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168 -54.3374 169 -54.4723 170 -52.9720 171 -53.2806 172 -55.4948 173 -54.4039 174 -54.5084 175 -54.3328 176 -54.2235 177 -54.2359 178 -54.4272 179 -56.7755 180 -56.5702 181 -57.2780 182 -53.6280 183 -53.4846 184 -53.4676 185 -53.2869 186 -53.2448 187 -53.3264 188 -54.0849 189 -53.8931 190 -54.8595 191 -54.1199 192 -53.8837 193 -53.9130 194 -53.8137 195 -55.3017 196 -55.3659 197 -54.2728 198 -54.0717 199 -53.9864 200 -54.4442 201 -54.6262 202 -54.4495 203 -54.5961 204 -54.3700 205 -55.1107 206 -53.6088 207 -54.2283 208 -55.7844 209 -54.2834 210 -54.1154 211 -54.0980 212 -54.1117 213 -53.4308 214 -53.4290 215 -55.2384 216 -53.4402 217 -54.7074 218 -54.9336 219 -54.2738 220 -55.8258 221 -55.3373 222 -56.3031 223 -55.4833 224 -58.0300 225 -54.4030 226 -54.3165 227 -54.1333 228 -54.2105 229 -54.0150 230 -53.7917 231 -54.8098 232 -54.4104 233 -55.2984 234 -54.2518 235 -54.1083 236 -54.2382 237 -54.2453 238 -55.5105 239 -55.5946 240 -54.4778 241 -54.7999 242 -54.9083 243 -54.9617 244 -56.3205 245 -53.9715 246 -54.5248 247 -54.3300 248 -54.4724 249 -54.0383 250 -54.5703 251 -55.1562 252 -53.8373 253 -53.5767 254 -53.8614 255 -53.8737 256 -52.9697 257 -53.3408 258 -54.9444 259 -37.6084 260 -37.3754 261 -35.5183 262 -37.4976 263 -37.0494 264 -37.1537 265 -38.0168 266 -37.9229 267 -37.6513 268 -37.6979 269 -37.6734 270 -37.5660 271 -37.3320 272 -37.2017 273 -37.5775 274 -37.3109 275 -37.6055 276 -37.2269 277 -37.3535 278 -37.1562 279 -37.6596 280 -37.2492 281 -36.8451 282 -37.3548 283 -37.2667 284 -37.3060 285 -37.0232 286 -37.5397 287 -37.0376 288 -37.8792 289 -37.7982 290 -37.4698 291 -36.9835 292 -37.0677 293 -36.6633 294 -37.9394 295 -38.1466 296 -37.5723 297 -37.7838 298 -37.7332 299 -37.5117 300 -37.2086 301 -37.1852 302 -37.4197 303 -37.2882 304 -36.8370 305 -36.7519 306 -36.8654 307 -36.7043 308 -36.9696 309 -37.2033 310 -36.7117 311 -36.7996 312 -36.5742 313 -36.7398 314 -36.8969 315 -36.8788 316 -36.8717 317 -34.9719 318 -36.9947 319 -37.4751 320 -37.1675 321 -37.4070 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6.64229 2.28075 16.63422 0.132807 -0.082124 -0.058401 4.67278 1.70605 0.81025 0.012593 0.173072 0.029213 7.17189 0.09410 3.86892 0.235287 -0.021498 0.083604 9.20506 0.60381 2.50750 0.141038 -0.211464 0.015097 2.45252 4.53747 4.93370 0.035963 0.109452 -0.183371 3.28007 3.74902 6.27152 0.134200 -0.031070 0.079451 1.73769 4.59381 6.52169 -0.129964 0.072092 0.195437 -0.14615 2.08914 4.22988 -0.194396 0.101744 0.070831 0.84023 3.41072 3.65560 -0.088514 0.136119 -0.269734 16.79186 3.73559 4.87810 0.155600 0.171837 0.263309 5.07421 10.42356 13.98822 -0.074881 -0.055599 0.064259 2.00046 6.63553 15.18892 0.096570 -0.129225 0.175355 3.38764 6.57695 13.07041 0.017638 -0.032846 0.134237 7.36571 8.50198 10.98460 0.002942 -0.013029 -0.011264 5.31835 5.88187 13.73369 0.086998 -0.099108 0.092732 7.09374 4.12372 13.49909 0.139493 0.005607 0.065583 9.82664 7.20881 9.78268 0.100911 0.027519 0.096810 9.69190 3.74320 12.25722 -0.018685 -0.019655 -0.008153 14.08443 5.49732 8.57182 0.008608 0.074027 0.107103 12.12497 6.71914 9.57025 -0.024466 -0.014936 0.136293 10.67509 2.93600 11.02849 0.060180 -0.016303 0.034306 12.66228 1.81444 10.23331 0.017373 0.109127 0.027881 13.68461 15.74404 9.37290 -0.163518 0.146419 -0.440289 12.83928 0.65124 8.71919 -0.439681 0.461934 -0.093730 16.68711 2.48359 9.32446 -0.093038 0.244482 0.093942 -0.26741 0.52896 10.78313 -0.220668 -0.323130 -0.103343 -0.59831 13.52724 7.30002 0.270666 -0.122202 0.054618 1.73853 14.66959 10.44663 0.166714 -0.437858 0.610698 3.38981 15.61424 8.81574 0.130639 0.314463 0.117728 6.05909 15.28184 2.96723 -0.211579 -0.323670 0.298920 6.31681 14.29064 5.17537 -0.219906 -0.174773 -0.265949 2.60794 12.18419 4.64619 -0.005492 -0.292040 -0.048595 2.34657 13.18387 2.36346 0.062082 -0.058624 0.136734 15.43079 12.93578 9.29180 -0.099456 0.199743 -0.079864 14.81500 13.93476 7.93843 -0.027493 -0.084349 0.311934 14.11585 14.11181 9.55013 0.088262 -0.272094 -0.021118 0.59490 16.81089 11.98409 -0.236754 -0.465074 0.246901 0.75212 15.05304 11.85852 0.025152 -0.246483 0.261220 0.40428 15.81938 13.43164 0.264892 -0.063646 -0.026850 8.64003 15.19736 11.71111 0.069249 0.045286 0.070240 3.96375 14.74380 10.12725 -0.139727 0.210664 -0.086737 4.89677 12.96060 11.26380 0.060886 -0.018276 -0.018787 6.69803 10.75926 14.95801 0.184623 0.081777 -0.205440 5.71634 14.40405 14.32261 0.273667 -0.006919 -0.058954 6.91938 15.11549 16.45783 -0.065762 0.517470 0.035851 7.44909 10.78600 0.99789 0.164747 -0.058753 -0.035849 9.36828 14.57541 0.65767 -0.091299 -0.029378 -0.082931 8.37780 11.50142 5.58317 -0.118015 0.071925 -0.095561 7.88140 11.02894 3.22187 0.107761 -0.073014 -0.034931 9.51240 14.91014 2.25145 0.129630 0.024860 -0.011073 9.98155 15.34798 4.59988 -0.114587 -0.114769 -0.067559 5.96749 11.16803 8.02471 0.103904 -0.266924 0.148545 8.33168 11.41862 7.49097 0.099168 0.004021 -0.167955 7.52863 15.45989 6.51134 -0.065977 -0.116028 0.061124 5.05798 15.15893 6.93733 -0.148433 0.087772 -0.152060 0.95025 14.57681 5.57703 -0.340227 0.104447 0.147947 2.50922 11.42091 6.99297 -0.262403 -0.099015 -0.285161 1.03150 10.49264 5.27240 -0.003227 0.086392 -0.046604 0.90156 9.10661 1.78212 0.114104 0.026971 0.071821 16.81436 10.13432 3.63351 -0.012441 -0.037516 0.047635 0.00166 13.97281 1.73832 0.056566 -0.040030 0.005203 1.28751 12.93763 -0.14299 -0.045128 -0.138574 0.053237 2.97578 0.36255 6.44601 0.040235 -0.322700 -0.277890 3.31593 16.00100 5.58161 -0.081390 0.122073 0.034273 4.01119 16.38412 7.17066 0.055620 0.048191 0.239049 2.78124 11.80708 9.40379 0.096271 -0.170218 -0.052430 1.33308 12.70190 9.83227 -0.096884 -0.033112 -0.186482 2.89727 13.18639 10.45970 0.048817 -0.123897 -0.160997 6.36331 3.92798 8.35165 0.128094 0.043176 -0.085367 5.58704 2.21976 10.85498 0.291040 -0.056849 -0.022656 0.28187 4.43820 16.60613 0.088932 -0.035932 -0.149336 15.91637 7.09322 3.11518 0.372055 0.193888 0.369108 0.26811 12.16891 13.93927 0.196068 -0.010597 0.095633 8.94186 16.64724 9.33566 -0.129708 -0.105100 -0.003691 14.31996 11.37910 12.07322 -0.095011 0.482407 0.236732 16.55943 7.58115 10.78568 1.675386 -1.767045 -0.048242 13.46721 5.50369 6.11030 0.011125 0.039483 0.078363 4.58110 4.97473 4.08424 0.134371 0.107601 0.082200 8.16696 2.94224 15.54080 -0.110311 0.156619 -0.161211 10.85194 -0.08807 0.77392 -0.360970 0.963951 1.090353 14.83443 15.52419 2.06874 -0.041665 -0.022309 -0.075910 16.36342 8.60274 0.19647 -0.113753 0.078914 -0.210730 6.45349 15.06357 1.06847 -0.168455 0.260171 -0.006574 1.82008 15.09867 0.83540 1.857138 0.163193 -0.615753 1.52272 16.56184 10.04642 -0.192414 0.247371 -0.055432 4.81635 0.01343 2.84163 0.017540 0.021115 0.111609 3.35641 12.07304 16.02440 -0.241763 -0.624768 0.183927 1.81266 8.04204 0.54202 0.110222 0.274159 -0.274300 14.45060 3.01475 8.62261 -0.025239 0.546195 -0.044383 4.71083 12.41830 6.14530 0.028539 -0.505973 -0.039108 7.99490 1.37313 11.60595 -1.665920 -1.173335 -0.523722 3.91033 0.57366 9.60653 0.203007 0.288654 0.126375 9.31150 13.78409 6.56190 0.046231 0.051459 0.180739 16.66269 12.75607 3.99739 -0.065469 0.007083 -0.059738 9.99887 6.50643 15.08863 0.016577 0.181320 0.176834 11.94166 5.68043 13.14762 0.221184 -0.000648 -0.299130 12.38635 10.36921 5.70840 -0.081129 -0.018473 -0.001437 11.04901 11.14533 7.30367 0.051667 -0.052435 0.128816 15.11108 5.96213 12.50954 0.269367 0.003346 0.063059 14.84519 2.62594 11.88776 -0.204898 0.031562 -0.165527 4.77926 14.49938 12.52075 0.166697 -0.042805 0.066620 6.61167 1.49205 13.72777 -0.269314 0.342614 -0.335164 4.38888 7.89902 11.33890 -0.097797 -0.082890 -0.103331 5.85086 9.46709 12.19339 -0.050751 -0.057139 -0.060104 6.18572 11.66949 12.38753 0.244257 0.115682 -0.100352 8.38555 11.85987 12.26236 0.176885 -0.030749 -0.016221 14.71199 16.87530 15.11082 -0.100669 -0.054564 -0.234133 16.87302 5.72978 1.37469 -0.081455 0.218211 0.199097 13.29574 17.06356 6.35333 -0.031375 0.000301 -0.009083 15.42176 9.27347 11.94737 0.168727 -0.062412 0.227363 12.77532 11.32432 16.21398 -0.037033 -0.124316 -0.097991 9.14283 1.33833 -0.17203 -0.596327 0.287339 0.239263 11.71977 15.69437 11.87956 -0.035110 0.004445 -0.056473 4.14047 14.78927 1.25037 -0.258652 0.243326 0.043820 10.09015 5.38749 10.90472 0.135013 -0.090044 -0.018999 2.13460 10.32682 17.04824 -0.113636 -0.070803 0.079670 8.56873 12.63363 1.17394 0.193048 0.069936 0.016154 5.79936 1.22255 10.86397 -0.099879 0.157036 -0.045453 ----------------------------------------------------------------------------------- total drift: -0.013207 0.011903 -0.032401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3207.2320373180 eV energy without entropy= -3207.1035070262 energy(sigma->0) = -3207.18919389 d Force = 0.1007018E+01[ 0.324E+00, 0.169E+01] d Energy = 0.9960982E+00 0.109E-01 d Force = 0.2736517E+03[ 0.271E+03, 0.276E+03] d Ewald = 0.2736274E+03 0.243E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.996098 1 .order -1.007018 -1.690251 -0.323785 (g-gl).g = 0.561E+01 g.g = 0.579E+01 gl.gl = 0.607E+01 g(Force) = 0.579E+01 g(Stress)= 0.000E+00 ortho =-0.218E-01 gamma = 0.92456 trial = 0.29283 opt step = 0.36665 (harmonic = 0.36221) maximal distance =0.06573596 next E = -3207.272673 (d E = -1.03673) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9312360E-02 (-0.2052539E+01) number of electron 1496.0000161 magnetization augmentation part 61.3401774 magnetization free energy = -0.320724134618E+04 energy without entropy= -0.320711897217E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.2248903E+00 (-0.1548600E+00) number of electron 1496.0000166 magnetization augmentation part 60.9548231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0286 0.0286 free energy = -0.320746623652E+04 energy without entropy= -0.320720697413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) : 0.2455262E+00 (-0.1616161E+00) number of electron 1496.0000159 magnetization augmentation part 61.3358721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2415 0.4524 0.0306 free energy = -0.320722071032E+04 energy without entropy= -0.320708918231E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.5795196E-01 (-0.1262765E-01) number of electron 1496.0000160 magnetization augmentation part 61.3318201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3889 0.9645 0.0304 0.1719 free energy = -0.320727866229E+04 energy without entropy= -0.320717917552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 5) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.7904717E-02 (-0.7558708E-02) number of electron 1496.0000160 magnetization augmentation part 61.3271863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4427 1.1061 0.4670 0.0305 0.1674 free energy = -0.320727075757E+04 energy without entropy= -0.320715632151E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 6) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) :-0.2355605E-02 (-0.6682931E-02) number of electron 1496.0000160 magnetization augmentation part 61.3170281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6307 1.9114 0.8919 0.0305 0.1811 0.1387 free energy = -0.320727311317E+04 energy without entropy= -0.320714436223E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 7) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.4590636E-03 (-0.5736859E-02) number of electron 1496.0000160 magnetization augmentation part 61.2938611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5891 2.0206 0.9092 0.0305 0.2644 0.1742 0.1359 free energy = -0.320727265411E+04 energy without entropy= -0.320712776294E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 8) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2894150E-02 (-0.2133042E-02) number of electron 1496.0000160 magnetization augmentation part 61.2999928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5655 1.9870 0.8873 0.5634 0.0305 0.1928 0.1641 0.1334 free energy = -0.320726975996E+04 energy without entropy= -0.320713476124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 9) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1122344E-02 (-0.5047196E-03) number of electron 1496.0000160 magnetization augmentation part 61.3058670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5816 2.0574 0.8537 0.8537 0.3825 0.0305 0.1841 0.1582 0.1326 free energy = -0.320726863762E+04 energy without entropy= -0.320713768853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.7577863E-04 (-0.1972088E-03) number of electron 1496.0000160 magnetization augmentation part 61.3126380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6049 2.2443 0.9698 0.9698 0.5569 0.0305 0.2058 0.1809 0.1540 0.1323 free energy = -0.320726856184E+04 energy without entropy= -0.320713861425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 11) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4752851E-04 (-0.1293984E-03) number of electron 1496.0000160 magnetization augmentation part 61.3177222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 2.3286 0.9894 0.9894 0.6528 0.0305 0.2819 0.1888 0.1728 0.1324 0.1511 free energy = -0.320726851431E+04 energy without entropy= -0.320714310422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 12) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.9424207E-04 (-0.3324363E-04) number of electron 1496.0000160 magnetization augmentation part 61.3190724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 2.2998 1.1228 1.1228 0.7327 0.6143 0.0305 0.2704 0.1870 0.1714 0.1324 0.1514 free energy = -0.320726842007E+04 energy without entropy= -0.320714464138E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 13) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) : 0.3627007E-04 (-0.1146935E-04) number of electron 1496.0000160 magnetization augmentation part 61.3225183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 2.2983 1.3210 1.3210 0.7622 0.6736 0.6736 0.0305 0.2690 0.1872 0.1716 0.1324 0.1514 free energy = -0.320726838380E+04 energy without entropy= -0.320714665320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 14) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.2370545E-04 (-0.5093584E-05) number of electron 1496.0000160 magnetization augmentation part 61.3240270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 2.3188 1.5532 1.5532 0.8305 0.7121 0.7121 0.0305 0.2680 0.2377 0.1324 0.1870 0.1715 0.1514 free energy = -0.320726840750E+04 energy without entropy= -0.320714777823E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 15) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.4216199E-05 (-0.3609266E-05) number of electron 1496.0000160 magnetization augmentation part 61.3240270 magnetization free energy = -0.320726841172E+04 energy without entropy= -0.320714812274E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3527 2 -54.2502 3 -54.6237 4 -53.8882 5 -53.7924 6 -54.2711 7 -56.7797 8 -56.5960 9 -55.9432 10 -54.0779 11 -55.5910 12 -54.0169 13 -53.7552 14 -53.7313 15 -54.0064 16 -54.8861 17 -54.6276 18 -55.3187 19 -54.3162 20 -54.2257 21 -54.2131 22 -54.1086 23 -55.7223 24 -55.7150 25 -54.0270 26 -54.0175 27 -54.0004 28 -54.0758 29 -54.2704 30 -54.7147 31 -54.4232 32 -54.0244 33 -54.7826 34 -54.4741 35 -55.9721 36 -55.3291 37 -54.1097 38 -53.9028 39 -53.8533 40 -53.7395 41 -53.9067 42 -53.5457 43 -53.7731 44 -54.9085 45 -54.9099 46 -54.8067 47 -54.6975 48 -54.5859 49 -54.9824 50 -57.0521 51 -57.1276 52 -57.8560 53 -54.2245 54 -53.8843 55 -54.1138 56 -53.7626 57 -53.5268 58 -53.9655 59 -54.7136 60 -54.6127 61 -55.4152 62 -54.3471 63 -54.1396 64 -54.4000 65 -54.2097 66 -55.5805 67 -55.2659 68 -53.8583 69 -53.8915 70 -53.8958 71 -53.8779 72 -54.0173 73 -54.1632 74 -53.6418 75 -53.0446 76 -53.1754 77 -53.0391 78 -55.0605 79 -55.1326 80 -53.6483 81 -53.5796 82 -53.8035 83 -53.6198 84 -53.3323 85 -53.4691 86 -54.8030 87 -54.2930 88 -54.0924 89 -53.3951 90 -54.4514 91 -53.9680 92 -54.2072 93 -56.4817 94 -56.6603 95 -56.3006 96 -54.7532 97 -54.1350 98 -54.0121 99 -54.2563 100 -54.6656 101 -54.3281 102 -54.5553 103 -55.0847 104 -55.3462 105 -54.2566 106 -54.0076 107 -54.3590 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0.091837 -0.157997 3.28114 3.74994 6.27000 0.105507 -0.029096 0.069451 1.73830 4.59570 6.52161 -0.125035 0.070226 0.193196 -0.15241 2.09491 4.23046 -0.181093 0.115398 0.075518 0.83715 3.41510 3.65418 -0.085778 0.125852 -0.264099 16.79245 3.74358 4.87867 0.168239 0.152026 0.257452 5.07263 10.42027 13.99085 -0.098220 -0.081094 0.070464 2.00307 6.63029 15.19640 0.091211 -0.141185 0.170916 3.38633 6.57275 13.07340 0.017352 -0.031927 0.140626 7.36475 8.50027 10.98673 0.001195 -0.047071 0.006284 5.31996 5.87990 13.73759 0.079972 -0.103718 0.097884 7.09649 4.12258 13.50394 0.138155 0.025364 0.054003 9.82628 7.20831 9.78526 0.096984 0.028493 0.100958 9.69419 3.74336 12.26091 -0.025168 -0.010840 -0.011408 14.08704 5.49865 8.57685 -0.001385 0.065679 0.112161 12.12658 6.72037 9.57433 -0.025227 -0.018112 0.137839 10.67517 2.93639 11.03034 0.049019 -0.027110 0.041503 12.66170 1.81529 10.23398 0.021187 0.102914 0.032756 13.68580 15.74545 9.37001 -0.165715 0.159455 -0.449389 12.83662 0.65591 8.72147 -0.385682 0.458264 -0.084096 16.68873 2.48688 9.32835 -0.123405 0.213595 0.087474 -0.27193 0.52342 10.77999 -0.193708 -0.308300 -0.056366 -0.59648 13.53076 7.29699 0.326457 -0.107120 0.096441 1.73737 14.66760 10.44602 0.182677 -0.446067 0.642373 3.38937 15.61828 8.81524 0.164741 0.332333 0.129104 6.06022 15.28390 2.96702 -0.263539 -0.386644 0.328788 6.32387 14.28044 5.17235 -0.278278 -0.184188 -0.304321 2.61593 12.17328 4.64247 -0.008308 -0.281114 -0.051690 2.34724 13.18389 2.36486 0.028388 -0.068019 0.112226 15.43316 12.93510 9.28925 -0.114002 0.196934 -0.074498 14.81743 13.93672 7.93741 -0.041567 -0.091525 0.320945 14.11493 14.11114 9.55105 0.110799 -0.281610 -0.037209 0.59093 16.81297 11.98302 -0.251474 -0.564164 0.297129 0.75205 15.05519 11.86214 0.065218 -0.295926 0.243133 0.41751 15.82471 13.43711 0.239673 -0.075622 -0.006135 8.63926 15.19810 11.71126 0.111950 0.045499 0.085897 3.96030 14.74442 10.12901 -0.097463 0.207945 -0.077154 4.90009 12.95920 11.26479 0.048916 -0.007791 -0.011694 6.70374 10.76166 14.95250 0.166309 0.048394 -0.205136 5.71771 14.40706 14.32271 0.296018 -0.013515 -0.050987 6.91827 15.11809 16.45667 -0.059769 0.495448 0.045131 7.45532 10.78471 0.99681 0.158281 -0.062374 -0.042251 9.37235 14.57426 0.65664 -0.098103 -0.025169 -0.086975 8.37804 11.50375 5.58314 -0.118350 0.066328 -0.095484 7.88658 11.02891 3.22205 0.086598 -0.111105 -0.046210 9.51723 14.90848 2.25044 0.133703 0.042463 -0.034970 9.98227 15.34977 4.59805 -0.113262 -0.116994 -0.069337 5.97365 11.16638 8.03094 0.097047 -0.279487 0.133516 8.33656 11.42252 7.49145 0.096299 -0.006385 -0.168654 7.52497 15.46000 6.50970 -0.068957 -0.133953 0.083598 5.05617 15.15416 6.93849 -0.205271 0.151993 -0.211790 0.94874 14.58255 5.57777 -0.347562 0.083631 0.122577 2.50674 11.41549 6.99822 -0.313293 -0.051035 -0.320737 1.03294 10.49235 5.26951 -0.016743 0.144653 -0.021748 0.90367 9.10284 1.78645 0.103338 0.067913 0.074736 16.81594 10.13345 3.63713 -0.017854 -0.052419 0.055335 -0.00120 13.96872 1.73731 0.060744 -0.031446 0.002483 1.28573 12.93296 -0.14295 -0.047140 -0.140835 0.066320 2.96877 0.36508 6.43962 0.097470 -0.495064 -0.254257 3.32033 15.99816 5.58274 -0.098400 0.102078 -0.038816 4.01279 16.38453 7.16132 0.137972 0.065216 0.339263 2.78678 11.80416 9.40078 0.094219 -0.176692 -0.046165 1.33597 12.69896 9.82467 -0.118545 -0.046405 -0.164342 2.89746 13.18242 10.46009 0.060539 -0.119815 -0.134775 6.36769 3.92864 8.34326 0.141523 0.027898 -0.075852 5.59044 2.22071 10.85564 0.282647 -0.076247 -0.025211 0.28511 4.44013 16.60124 0.027912 0.018395 -0.112726 15.91784 7.08764 3.11753 0.378936 0.258306 0.458715 0.27264 12.17119 13.94101 0.201139 -0.027395 0.075681 8.94008 16.64645 9.33506 -0.093020 -0.111071 -0.007252 14.31984 11.37762 12.07311 -0.118648 0.561256 0.271567 16.55982 7.58618 10.78347 2.312913 -2.357003 -0.077479 13.46655 5.50385 6.11383 0.005692 0.046071 0.071582 4.57939 4.97370 4.08065 0.200723 0.115862 0.107626 8.16415 2.94539 15.54187 -0.175104 0.198063 -0.216486 10.83552 -0.08760 0.77995 -0.405784 0.943482 0.842911 14.83337 15.52410 2.06471 -0.017533 -0.042510 -0.080042 16.36221 8.60264 0.19454 -0.104010 0.083801 -0.221318 6.45346 15.06509 1.07041 -0.581557 0.360876 -0.177996 1.80843 15.09636 0.83332 2.760993 0.257207 -0.879806 1.52606 16.56267 10.04642 -0.228925 0.264595 -0.015646 4.81618 0.01637 2.84512 0.010797 -0.018166 0.117599 3.35305 12.07187 16.02548 -0.320259 -0.943345 0.200348 1.81359 8.03939 0.54425 0.020204 0.060535 -0.045938 14.44934 3.01707 8.62411 0.008418 0.545429 -0.050468 4.71622 12.41283 6.14406 0.004171 -0.523110 -0.084288 7.99871 1.36982 11.60509 -1.654103 -1.151891 -0.515279 3.90931 0.57553 9.60639 0.364296 0.241748 0.225049 9.31125 13.78750 6.56084 0.036482 0.048344 0.184183 16.66190 12.75321 3.99951 -0.083343 0.025773 -0.107110 9.99396 6.51238 15.09748 0.035464 0.140505 0.184419 11.94043 5.68291 13.15069 0.319159 -0.047326 -0.277285 12.38157 10.36917 5.70754 -0.080944 -0.015358 0.003121 11.04760 11.14596 7.30560 0.052840 -0.052093 0.126178 15.10766 5.96029 12.50774 0.324549 0.008617 0.021968 14.84696 2.62633 11.89113 -0.191130 0.030457 -0.187283 4.78113 14.50041 12.52285 0.170943 -0.066457 0.028025 6.61804 1.49830 13.73026 -0.270082 0.348946 -0.349974 4.38771 7.89417 11.33951 -0.102382 -0.082924 -0.102208 5.84636 9.46491 12.19221 -0.053808 -0.069315 -0.049844 6.18913 11.66776 12.38585 0.283495 0.154800 -0.078313 8.38951 11.86378 12.26683 0.160667 -0.017008 -0.041693 14.71330 16.87519 15.11126 -0.063467 -0.005410 -0.249166 16.87447 5.73115 1.37265 -0.119701 0.212898 0.173077 13.29312 17.06399 6.35473 -0.032981 -0.004041 -0.008294 15.42277 9.27404 11.94421 0.193950 -0.065865 0.305212 12.77042 11.32600 16.21405 -0.005915 -0.172145 -0.079584 9.14124 1.33942 -0.17915 -0.697991 0.271831 0.297198 11.71795 15.69530 11.87928 0.030938 0.006882 -0.073456 4.13797 14.79375 1.25278 -0.260335 0.304023 -0.071817 10.09082 5.38762 10.90776 0.129303 -0.089699 -0.015274 2.13354 10.32226 17.04958 -0.157204 -0.065562 0.144923 8.57228 12.63228 1.17209 0.219742 0.118980 0.028730 5.79916 1.22241 10.86748 -0.002758 0.127646 -0.022699 ----------------------------------------------------------------------------------- total drift: 0.004078 -0.002817 -0.032158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3207.2684117200 eV energy without entropy= -3207.1481227354 energy(sigma->0) = -3207.22831539 d Force = 0.4197748E-01[ 0.233E-02, 0.816E-01] d Energy = 0.3637440E-01 0.560E-02 d Force = 0.6814670E+02[ 0.680E+02, 0.683E+02] d Ewald = 0.6814639E+02 0.312E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4181313E+00 (-0.3237618E+02) number of electron 1496.0000261 magnetization augmentation part 61.3175266 magnetization free energy = -0.320768653881E+04 energy without entropy= -0.320759932137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.7030320E+00 (-0.8365055E+00) number of electron 1496.0000255 magnetization augmentation part 61.3333489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5263 0.5263 free energy = -0.320838957085E+04 energy without entropy= -0.320825443178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.4031002E-01 (-0.1115629E+00) number of electron 1496.0000259 magnetization augmentation part 61.3262636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5768 0.9290 0.2246 free energy = -0.320842988086E+04 energy without entropy= -0.320840306842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1259688E+00 (-0.4092507E-01) number of electron 1496.0000259 magnetization augmentation part 61.3386526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5290 0.9891 0.3800 0.2181 free energy = -0.320830391203E+04 energy without entropy= -0.320825899671E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 5) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2029171E-02 (-0.7631168E-01) number of electron 1496.0000257 magnetization augmentation part 61.1951071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5504 1.1607 0.7292 0.2218 0.0900 free energy = -0.320830594120E+04 energy without entropy= -0.320815019229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.2817479E-01 (-0.1036895E+00) number of electron 1496.0000255 magnetization augmentation part 61.3261163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 1.9742 0.9411 0.2175 0.1607 0.1204 free energy = -0.320833411599E+04 energy without entropy= -0.320818149783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 7) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.5859723E-01 (-0.4287624E-01) number of electron 1496.0000256 magnetization augmentation part 61.3279131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 2.1059 0.9488 0.3564 0.2435 0.1585 0.1262 free energy = -0.320827551876E+04 energy without entropy= -0.320810584553E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1969803E-02 (-0.1596786E-01) number of electron 1496.0000257 magnetization augmentation part 61.3184400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 2.2421 0.9243 0.7504 0.2323 0.1961 0.1259 0.1464 free energy = -0.320827748856E+04 energy without entropy= -0.320809655179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.5229757E-02 (-0.8144035E-02) number of electron 1496.0000257 magnetization augmentation part 61.3216360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 2.3118 0.9858 0.9858 0.2746 0.2270 0.1776 0.1274 0.1429 free energy = -0.320827225880E+04 energy without entropy= -0.320811273791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5387206E-02 (-0.1882224E-02) number of electron 1496.0000258 magnetization augmentation part 61.3224123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 2.3447 1.1228 1.1228 0.6003 0.2670 0.2041 0.1790 0.1261 0.1428 free energy = -0.320826687160E+04 energy without entropy= -0.320810966901E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 11) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1156454E-02 (-0.5615935E-03) number of electron 1496.0000257 magnetization augmentation part 61.3210729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6550 2.3590 1.1932 1.1932 0.6799 0.2702 0.2048 0.2048 0.1772 0.1269 0.1406 free energy = -0.320826571514E+04 energy without entropy= -0.320810897216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2103611E-02 (-0.3354558E-03) number of electron 1496.0000257 magnetization augmentation part 61.3216621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6492 2.3626 1.1777 1.1777 0.6628 0.6628 0.2691 0.2103 0.1265 0.1414 0.1753 0.1753 free energy = -0.320826361153E+04 energy without entropy= -0.320811052827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 13) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1455488E-02 (-0.6163293E-04) number of electron 1496.0000257 magnetization augmentation part 61.3228075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6429 2.3676 1.1237 1.1237 0.8158 0.8158 0.3667 0.2691 0.1266 0.1411 0.2053 0.1798 0.1798 free energy = -0.320826215605E+04 energy without entropy= -0.320811499262E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1669448E-02 (-0.4201520E-04) number of electron 1496.0000257 magnetization augmentation part 61.3244426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 2.3696 1.1000 1.1000 0.8604 0.8604 0.4053 0.2704 0.2010 0.2010 0.1265 0.1738 0.1419 0.1530 free energy = -0.320826048660E+04 energy without entropy= -0.320812045258E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 15) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.6156929E-03 (-0.8744864E-05) number of electron 1496.0000257 magnetization augmentation part 61.3246395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5813 2.3705 1.0959 1.0959 0.8551 0.8551 0.3883 0.2717 0.1964 0.1964 0.1763 0.1266 0.1410 0.1845 0.1845 free energy = -0.320825987090E+04 energy without entropy= -0.320812146009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 16) --------------------------------------- eigenvalue-minimisations : 1305 total energy-change (2. order) : 0.2862347E-03 (-0.6067571E-06) number of electron 1496.0000257 magnetization augmentation part 61.3248653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6047 2.3744 1.0955 1.0955 0.9366 0.9366 0.5280 0.4706 0.3456 0.2664 0.1266 0.1411 0.2126 0.1812 0.1812 0.1789 free energy = -0.320825958467E+04 energy without entropy= -0.320812206022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 17) --------------------------------------- eigenvalue-minimisations : 1773 total energy-change (2. order) :-0.1397669E-02 (-0.9441770E-05) number of electron 1496.0000257 magnetization augmentation part 61.3235730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 3.3310 2.4521 1.3532 1.3532 1.0723 1.0723 0.7087 0.7087 0.3569 0.2680 0.1266 0.1411 0.2085 0.1767 0.1767 0.1833 free energy = -0.320826098234E+04 energy without entropy= -0.320811745212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 18) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.7211376E-02 ( 0.1601544E-03) number of electron 1496.0000257 magnetization augmentation part 61.3211756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 4.0999 2.4771 1.4780 1.4780 0.8673 0.8673 0.7680 0.7680 0.6553 0.3552 0.2680 0.1266 0.1411 0.2085 0.1768 0.1768 0.1833 free energy = -0.320826819371E+04 energy without entropy= -0.320809927931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 19) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.4449153E-02 (-0.1429626E-03) number of electron 1496.0000257 magnetization augmentation part 61.3231611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 4.4205 2.4853 1.4911 1.4911 0.8689 0.8689 0.7202 0.7202 0.6683 0.3530 0.3091 0.2680 0.1266 0.1411 0.2085 0.1767 0.1767 0.1833 free energy = -0.320827264287E+04 energy without entropy= -0.320809855966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 20) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1624958E-02 (-0.3746931E-04) number of electron 1496.0000257 magnetization augmentation part 61.3238612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8686 4.7570 2.4975 1.4959 1.4959 0.8475 0.8475 0.6823 0.6823 0.6345 0.4634 0.4634 0.3553 0.2680 0.1266 0.1411 0.2085 0.1768 0.1768 0.1833 free energy = -0.320827426783E+04 energy without entropy= -0.320809924417E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 21) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.4984144E-03 (-0.4860122E-05) number of electron 1496.0000257 magnetization augmentation part 61.3241070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 5.1472 2.5019 1.5017 1.5017 0.6263 0.6263 0.8435 0.8435 0.7324 0.7324 0.6409 0.3554 0.3287 0.2680 0.1266 0.1411 0.2085 0.1767 0.1767 0.1833 free energy = -0.320827476624E+04 energy without entropy= -0.320809950007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 22) --------------------------------------- eigenvalue-minimisations : 1233 total energy-change (2. order) :-0.8338282E-04 (-0.5302189E-06) number of electron 1496.0000257 magnetization augmentation part 61.3241520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8761 5.2445 2.5053 1.5076 1.5076 0.7385 0.7385 0.8528 0.8528 0.7452 0.7452 0.6411 0.3553 0.3408 0.3408 0.2680 0.1266 0.1411 0.2085 0.1767 0.1767 0.1833 free energy = -0.320827484962E+04 energy without entropy= -0.320809954883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 23) --------------------------------------- eigenvalue-minimisations : 1179 total energy-change (2. order) :-0.2318120E-05 (-0.2102667E-06) number of electron 1496.0000257 magnetization augmentation part 61.3241520 magnetization free energy = -0.320827485194E+04 energy without entropy= -0.320809956527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.4067 2 -54.2947 3 -54.6299 4 -53.9419 5 -53.8466 6 -54.2805 7 -56.8107 8 -56.6047 9 -55.9267 10 -54.0559 11 -55.5591 12 -54.0003 13 -53.7434 14 -53.6972 15 -53.9813 16 -54.8713 17 -54.6022 18 -55.3039 19 -54.2993 20 -54.2041 21 -54.1990 22 -54.1011 23 -55.7013 24 -55.6993 25 -54.0121 26 -54.0077 27 -53.9903 28 -54.0506 29 -54.2525 30 -54.7030 31 -54.3938 32 -54.0170 33 -54.7706 34 -54.4498 35 -55.9453 36 -55.3580 37 -54.1168 38 -53.9193 39 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0.108248 13.35548 13.51044 11.69282 0.128346 0.005572 -0.121804 13.21903 0.62005 12.04683 0.160770 -0.060483 -0.370058 15.63468 0.66551 12.17136 0.220391 0.292209 0.201959 -0.06122 0.59990 5.89999 0.054482 -0.296483 -0.251017 17.05730 16.27718 7.66661 -0.149487 -0.170865 -0.089903 1.96971 1.84509 10.18834 0.106761 0.084802 -0.112577 2.44164 3.21142 8.22775 -0.134590 0.030719 -0.185536 4.39679 2.35233 4.41734 0.033588 0.281393 -0.012109 0.55734 0.23000 4.24526 0.020346 0.010890 -0.069422 2.35223 15.86256 3.16160 -0.026141 0.182581 -0.414405 6.63087 2.30048 16.64365 0.097060 -0.085502 -0.142428 4.67818 1.72717 0.82637 0.052333 0.158269 0.071419 7.18726 0.10474 3.86910 0.251225 -0.009431 0.016911 9.20773 0.60941 2.49467 0.058769 -0.236429 -0.042868 2.45324 4.55229 4.92539 -0.002029 0.015413 -0.032445 3.28663 3.75286 6.26542 -0.075370 -0.001043 -0.011045 1.73870 4.60370 6.52420 -0.038819 0.006991 0.094677 -0.17805 2.11782 4.23373 -0.116227 0.200463 0.105766 0.82456 3.43302 3.64507 -0.116989 0.053151 -0.144140 16.79711 3.77517 4.88455 0.187169 0.098371 0.227668 5.06535 10.40700 14.00153 -0.118204 -0.098512 0.061704 2.01401 6.60894 15.22641 0.087603 -0.169638 0.148753 3.38178 6.55687 13.08645 0.011200 -0.110826 0.083090 7.36125 8.49331 10.99468 -0.000734 -0.119087 0.038430 5.32706 5.87114 13.75337 0.008263 -0.110123 0.137611 7.10863 4.11879 13.52255 0.119188 0.040755 0.042392 9.82641 7.20693 9.79625 0.067048 0.009561 0.138624 9.70221 3.74379 12.27427 -0.027286 -0.017890 -0.008962 14.09662 5.50452 8.59701 -0.034800 0.033238 0.130758 12.13211 6.72461 9.59136 -0.031953 -0.069038 0.149345 10.67619 2.93743 11.03774 0.019015 -0.045388 0.059561 12.65991 1.81992 10.23692 0.049119 0.026845 0.059506 13.68771 15.75298 9.35271 -0.233694 0.081873 -0.445249 12.82111 0.67984 8.72862 -0.057511 0.390052 -0.012667 16.69287 2.50212 9.34394 -0.175068 0.085480 0.067914 -0.29141 0.49849 10.76765 -0.074125 -0.219424 0.038960 -0.58488 13.54209 7.28729 0.316892 -0.162157 0.119683 1.73583 14.65366 10.45331 0.078942 -0.146955 0.294132 3.39020 15.63802 8.81531 0.180938 0.295444 0.150398 6.06046 15.28573 2.97110 -0.138736 -0.288352 0.256086 6.34570 14.24024 5.15677 -0.066327 -0.117380 -0.158358 2.64514 12.12906 4.62806 0.036245 -0.161734 -0.120879 2.35013 13.18297 2.37166 0.005041 -0.096694 0.090896 15.44016 12.93552 9.27879 -0.116255 0.124105 -0.027630 14.82574 13.94255 7.93842 -0.100333 -0.108970 0.278464 14.11320 14.10450 9.55385 0.152738 -0.274584 -0.063261 0.57262 16.81223 11.98350 -0.148835 -0.524212 0.329589 0.75278 15.05866 11.87903 0.060522 -0.194224 0.318426 0.46966 15.84319 13.45711 0.105320 -0.076588 0.060529 8.63810 15.20147 11.71308 0.191263 0.038357 0.138193 3.94617 14.74979 10.13434 0.179698 0.193772 -0.024433 4.91302 12.95395 11.26823 0.017367 0.068415 0.017541 6.72717 10.77118 14.92923 0.155314 0.063851 -0.174379 5.72715 14.41792 14.32230 0.137668 0.034467 -0.064879 6.91332 15.13501 16.45306 0.085465 0.300499 -0.070842 7.48052 10.77907 0.99220 0.158862 0.002957 -0.111582 9.38582 14.56966 0.65157 -0.015679 0.159706 -0.031454 8.37717 11.51325 5.58163 -0.113479 0.044280 -0.069230 7.90688 11.02719 3.22202 0.031351 -0.207602 -0.075656 9.53694 14.90302 2.24623 0.143619 0.077997 -0.091954 9.98323 15.35459 4.59030 -0.058693 -0.029884 -0.035282 5.99771 11.15620 8.05581 0.106449 -0.249036 0.078745 8.35592 11.43677 7.49073 0.147134 -0.076316 -0.169549 7.51051 15.45839 6.50494 -0.118952 -0.151910 0.113084 5.04647 15.13893 6.93958 -0.146599 0.041827 -0.211355 0.93805 14.60487 5.58231 -0.321110 0.010223 0.179547 2.49299 11.39484 7.01276 -0.193671 -0.103204 -0.296931 1.03797 10.49343 5.25857 -0.050676 0.191533 0.014059 0.91297 9.08998 1.80345 0.071440 0.037089 0.100405 16.82146 10.12949 3.65127 -0.029020 -0.072340 0.069453 -0.01076 13.95326 1.73363 0.062114 -0.021874 0.018994 1.27851 12.91369 -0.14181 -0.030631 -0.103325 0.010246 2.94449 0.36699 6.41235 0.196172 -0.638316 -0.206497 3.33500 15.98924 5.58630 -0.126915 0.049198 -0.329358 4.02072 16.38703 7.13207 0.145912 0.187210 0.445307 2.80849 11.79082 9.38906 0.095055 -0.148808 -0.043234 1.34481 12.68746 9.79430 0.081155 -0.073544 -0.130898 2.89907 13.16609 10.45950 0.161570 -0.068739 0.041206 6.38586 3.93147 8.31131 0.144806 0.010340 -0.060766 5.60712 2.22307 10.85767 0.153828 0.000952 -0.068803 0.29742 4.44746 16.58160 -0.323012 0.384205 0.158363 15.92886 7.07099 3.13294 0.230996 -0.287999 -0.380723 0.29227 12.17916 13.94853 0.167702 -0.030664 0.054448 8.93217 16.64189 9.33278 0.116867 -0.060895 -0.022262 14.31764 11.38048 12.07675 0.098118 -0.324874 -0.321122 16.59559 7.56969 10.77421 -1.386981 1.002176 0.057471 13.46421 5.50510 6.12787 -0.000705 0.053394 0.050278 4.57612 4.97165 4.06906 0.163293 0.107837 0.055239 8.15123 2.95989 15.54259 -0.354370 0.421855 -0.444015 10.76919 -0.07187 0.81459 -1.104331 0.016012 -0.773151 14.82923 15.52313 2.04872 0.071505 -0.068614 -0.067822 16.35623 8.60352 0.18418 -0.085369 0.036323 -0.039612 6.44471 15.07601 1.07486 -0.872857 0.457919 -0.375033 1.80665 15.09168 0.81263 1.565796 0.128031 -0.448455 1.53491 16.56968 10.04618 -0.254012 -0.028106 0.007538 4.81571 0.02687 2.85966 0.036778 -0.088134 0.111459 3.33597 12.05360 16.03239 -0.145509 -0.382801 0.135221 1.81732 8.03056 0.55176 -0.462949 -1.159957 1.174764 14.44484 3.03365 8.62888 0.093921 0.348748 0.083694 4.73607 12.38500 6.13823 0.003092 -0.382442 -0.161772 7.98818 1.34057 11.59427 1.345151 0.902034 0.552625 3.91097 0.58599 9.60923 0.571336 0.098872 0.324668 9.31087 13.80073 6.55966 -0.040901 0.036155 0.026051 16.65776 12.74307 4.00570 -0.167395 0.098576 -0.290967 9.97643 6.53633 15.13269 -0.036750 0.162357 0.147252 11.94067 5.69133 13.15782 0.422978 -0.146252 -0.206695 12.36284 10.36878 5.70443 -0.072869 -0.010900 0.033527 11.04324 11.14750 7.31454 0.069518 -0.055049 0.118678 15.09992 5.95366 12.50146 0.383930 0.025272 -0.069258 14.85064 2.62822 11.90071 -0.105855 0.014323 -0.148273 4.79053 14.50323 12.53097 0.183661 -0.130890 -0.082399 6.63741 1.52643 13.73424 -0.282142 0.187879 -0.320102 4.38188 7.87511 11.34025 -0.078348 -0.076340 -0.051861 5.82905 9.45586 12.18712 -0.053182 -0.133462 -0.000829 6.20585 11.66370 12.37854 0.314303 0.201814 0.018592 8.40640 11.87787 12.28262 0.028111 0.099786 -0.100714 14.71717 16.87473 15.10915 0.235461 0.019896 -0.213937 16.87802 5.73934 1.36772 -0.167349 0.055680 -0.108789 13.28300 17.06547 6.35976 -0.098038 0.027265 0.004817 15.42936 9.27516 11.93714 -0.009906 -0.062273 -0.050478 12.75232 11.32960 16.21314 0.086930 -0.178944 0.104950 9.12506 1.34746 -0.20086 -0.399576 0.171407 0.360063 11.71171 15.69879 11.87718 0.355579 -0.088203 -0.151963 4.12494 14.81471 1.26057 -0.224576 0.249081 -0.099542 10.09518 5.38676 10.91867 -0.044320 -0.001925 0.058043 2.12731 10.30455 17.05663 -0.192497 -0.037805 0.245823 8.58861 12.62912 1.16573 0.254723 0.227100 0.050137 5.79840 1.22377 10.88002 0.474503 -0.177786 0.124977 ----------------------------------------------------------------------------------- total drift: 0.022108 0.002383 -0.011797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3208.2748519412 eV energy without entropy= -3208.0995652713 energy(sigma->0) = -3208.21642305 d Force = 0.9793952E+00[ 0.292E+00, 0.167E+01] d Energy = 0.1006440E+01-0.270E-01 d Force = 0.2788799E+03[ 0.276E+03, 0.282E+03] d Ewald = 0.2788662E+03 0.137E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.006440 1 .order -0.979395 -1.666943 -0.291847 (g-gl).g = 0.510E+01 g.g = 0.539E+01 gl.gl = 0.579E+01 g(Force) = 0.539E+01 g(Stress)= 0.000E+00 ortho = 0.316E-01 gamma = 0.88113 trial = 0.30759 opt step = 0.36486 (harmonic = 0.37287) maximal distance =0.06185818 next E = -3208.302194 (d E = -1.03378) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9378479E-03 (-0.1123732E+01) number of electron 1496.0000258 magnetization augmentation part 61.3237082 magnetization free energy = -0.320827578747E+04 energy without entropy= -0.320812660020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.3978646E-01 (-0.4435823E-01) number of electron 1496.0000258 magnetization augmentation part 61.1808603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1084 0.1084 free energy = -0.320831557393E+04 energy without entropy= -0.320812128827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) : 0.3647320E-01 (-0.1046768E+00) number of electron 1496.0000258 magnetization augmentation part 61.3212138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4218 0.7475 0.0961 free energy = -0.320827910073E+04 energy without entropy= -0.320812182609E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1758313E-01 (-0.2482519E-02) number of electron 1496.0000258 magnetization augmentation part 61.3240451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4472 1.0075 0.0983 0.2359 free energy = -0.320829668386E+04 energy without entropy= -0.320817575231E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 5) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.5543724E-02 (-0.2449838E-02) number of electron 1496.0000258 magnetization augmentation part 61.3229770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 1.3497 0.6951 0.0977 0.1776 free energy = -0.320829114014E+04 energy without entropy= -0.320815416065E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 6) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.3163049E-03 (-0.2794702E-02) number of electron 1496.0000257 magnetization augmentation part 61.3254186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 1.9531 0.8670 0.0979 0.2062 0.1437 free energy = -0.320829082383E+04 energy without entropy= -0.320816010443E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 7) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.8147866E-02 (-0.3322871E-02) number of electron 1496.0000258 magnetization augmentation part 61.3276324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6154 2.1275 0.8820 0.2739 0.0977 0.1783 0.1331 free energy = -0.320828267597E+04 energy without entropy= -0.320817053808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 8) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.4365728E-02 (-0.5081849E-03) number of electron 1496.0000258 magnetization augmentation part 61.3232736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 2.1290 0.8745 0.2714 0.1746 0.0975 0.1332 0.0815 free energy = -0.320827831024E+04 energy without entropy= -0.320817020618E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 9) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.8452829E-05 (-0.4230542E-04) number of electron 1496.0000258 magnetization augmentation part 61.3223619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5058 2.1212 0.8721 0.2705 0.1867 0.1867 0.1788 0.0978 0.1324 free energy = -0.320827830178E+04 energy without entropy= -0.320817000340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 10) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) :-0.1753293E-04 (-0.1277868E-05) number of electron 1496.0000258 magnetization augmentation part 61.3222907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5402 2.1044 0.8846 0.4987 0.4987 0.2704 0.0978 0.1875 0.1875 0.1322 free energy = -0.320827831932E+04 energy without entropy= -0.320817010439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 11) --------------------------------------- eigenvalue-minimisations : 1746 total energy-change (2. order) : 0.2429119E-03 (-0.9560834E-05) number of electron 1496.0000258 magnetization augmentation part 61.3217128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 2.0885 0.9089 0.9089 0.8971 0.3122 0.2876 0.0978 0.1322 0.1838 0.1716 free energy = -0.320827807641E+04 energy without entropy= -0.320816926803E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.8994117E-03 (-0.5091474E-04) number of electron 1496.0000258 magnetization augmentation part 61.3189487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 2.0939 1.3070 1.3070 0.9005 0.3328 0.3328 0.0978 0.2298 0.1322 0.1779 0.1671 free energy = -0.320827717699E+04 energy without entropy= -0.320816827112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 13) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1392599E-02 (-0.1509700E-03) number of electron 1496.0000258 magnetization augmentation part 61.3111754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 2.2140 1.4282 1.4282 0.8361 0.5629 0.5629 0.2746 0.0978 0.1322 0.1880 0.1754 0.1602 free energy = -0.320827578440E+04 energy without entropy= -0.320816425573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 14) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.8370947E-03 (-0.2962916E-03) number of electron 1496.0000258 magnetization augmentation part 61.2900905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6320 2.2644 1.2132 1.2132 0.7505 0.7505 0.5038 0.5038 0.2726 0.0978 0.1322 0.1850 0.1767 0.1526 free energy = -0.320827662149E+04 energy without entropy= -0.320815088217E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 15) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) : 0.1118045E-02 (-0.2326624E-03) number of electron 1496.0000258 magnetization augmentation part 61.3076235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 2.2808 1.3436 1.3436 0.9007 0.9007 0.8590 0.3866 0.3203 0.2622 0.0978 0.1322 0.1843 0.1778 0.1518 free energy = -0.320827550344E+04 energy without entropy= -0.320816140790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 16) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.4243977E-03 (-0.8860115E-04) number of electron 1496.0000258 magnetization augmentation part 61.3142705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 2.3087 1.4202 1.4202 1.0467 1.0467 0.9472 0.3465 0.3465 0.0978 0.2634 0.1322 0.2102 0.1870 0.1762 0.1527 free energy = -0.320827592784E+04 energy without entropy= -0.320816583772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 17) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.3674760E-03 (-0.4483585E-04) number of electron 1496.0000258 magnetization augmentation part 61.3180507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6839 2.4056 1.2987 1.2987 1.2331 1.2331 0.9212 0.4750 0.4750 0.4109 0.2693 0.0978 0.1322 0.1519 0.1850 0.1784 0.1758 free energy = -0.320827629532E+04 energy without entropy= -0.320816812434E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 18) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.6995319E-03 (-0.4086355E-04) number of electron 1496.0000258 magnetization augmentation part 61.3117912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 2.4360 1.6329 1.6329 1.2350 1.2350 0.8319 0.8192 0.8192 0.3940 0.3940 0.2681 0.0978 0.1322 0.1520 0.1842 0.1805 0.1751 free energy = -0.320827559579E+04 energy without entropy= -0.320816420592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 19) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2546290E-04 (-0.2048099E-04) number of electron 1496.0000258 magnetization augmentation part 61.3071214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.4907 1.8821 1.2463 1.2463 1.1337 1.0911 1.0911 0.7052 0.7052 0.3971 0.3971 0.2682 0.0978 0.1322 0.1520 0.1842 0.1805 0.1751 free energy = -0.320827557032E+04 energy without entropy= -0.320816139176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 20) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.3476058E-04 (-0.1575534E-05) number of electron 1496.0000258 magnetization augmentation part 61.3063305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7882 2.4664 2.2422 1.2436 1.2436 1.3418 0.9477 0.9477 1.0008 0.8400 0.7207 0.3960 0.3960 0.2682 0.0978 0.1322 0.1520 0.1842 0.1805 0.1751 free energy = -0.320827560508E+04 energy without entropy= -0.320816084758E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 21) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) : 0.4562637E-05 (-0.3252559E-05) number of electron 1496.0000258 magnetization augmentation part 61.3063305 magnetization free energy = -0.320827560052E+04 energy without entropy= -0.320816205932E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3963 2 -54.2860 3 -54.6148 4 -53.9175 5 -53.7905 6 -54.2673 7 -56.8079 8 -56.5999 9 -55.9132 10 -54.0748 11 -55.5679 12 -54.0161 13 -53.7521 14 -53.7157 15 -53.9970 16 -54.8873 17 -54.6202 18 -55.3130 19 -54.3078 20 -54.2108 21 -54.2058 22 -54.1068 23 -55.7074 24 -55.7114 25 -54.0213 26 -54.0203 27 -53.9992 28 -54.0594 29 -54.2636 30 -54.7256 31 -54.4016 32 -54.0279 33 -54.7842 34 -54.4601 35 -55.9559 36 -55.3746 37 -54.1297 38 -53.9336 39 -53.8960 40 -53.7920 41 -53.9010 42 -53.5598 43 -53.8051 44 -55.0373 45 -55.0139 46 -54.8804 47 -54.7778 48 -54.6571 49 -55.0532 50 -57.1281 51 -57.0725 52 -57.8948 53 -54.2399 54 -53.8961 55 -54.1173 56 -53.7723 57 -53.5445 58 -53.9687 59 -54.7142 60 -54.6194 61 -55.4190 62 -54.3479 63 -54.1346 64 -54.4053 65 -54.2102 66 -55.5782 67 -55.2701 68 -53.8621 69 -53.8933 70 -53.8991 71 -53.8802 72 -54.0187 73 -54.1627 74 -53.6414 75 -53.0408 76 -53.1697 77 -53.0379 78 -55.0623 79 -55.1456 80 -53.6621 81 -53.6014 82 -53.8168 83 -53.6178 84 -53.3351 85 -53.4726 86 -54.8175 87 -54.3398 88 -54.1229 89 -53.4373 90 -54.4815 91 -53.9952 92 -54.2057 93 -56.5095 94 -56.7059 95 -56.2911 96 -54.7513 97 -54.1190 98 -53.9926 99 -54.2391 100 -54.6393 101 -54.2989 102 -54.5309 103 -55.0640 104 -55.3443 105 -54.2572 106 -54.0097 107 -54.3620 108 -54.1544 109 -55.5983 110 -55.5238 111 -54.1486 112 -54.5536 113 -53.9209 114 -53.9578 115 -54.3421 116 -54.2047 117 -53.8157 118 -54.1223 119 -53.4367 120 -54.1364 121 -54.4366 122 -54.6276 123 -53.3007 124 -53.5861 125 -53.4317 126 -53.7898 127 -53.1795 128 -53.1383 129 -55.1420 130 -54.9758 131 -54.7654 132 -54.6169 133 -54.7836 134 -54.8342 135 -54.9701 136 -56.9951 137 -57.1771 138 -56.2918 139 -54.6701 140 -54.4476 141 -54.3700 142 -54.7080 143 -53.9119 144 -54.2183 145 -55.0057 146 -54.6772 147 -55.0904 148 -53.9242 149 -53.8621 150 -53.8041 151 -53.5972 152 -53.9903 153 -55.5530 154 -54.0945 155 -54.0113 156 -53.9965 157 -53.8299 158 -54.2787 159 -54.1769 160 -53.8013 161 -53.2388 162 -53.3922 163 -53.1980 164 -55.2680 165 -55.6199 166 -54.2403 167 -54.1213 168 -54.3195 169 -54.4579 170 -53.0073 171 -53.3226 172 -55.4776 173 -54.3646 174 -54.4832 175 -54.3216 176 -54.2039 177 -54.2195 178 -54.4182 179 -56.7634 180 -56.6209 181 -57.2767 182 -53.6350 183 -53.4925 184 -53.4809 185 -53.2901 186 -53.2466 187 -53.3416 188 -54.0972 189 -53.9078 190 -54.8717 191 -54.1287 192 -53.8867 193 -53.9314 194 -53.8259 195 -55.2998 196 -55.3808 197 -54.3033 198 -54.0819 199 -54.0053 200 -54.4391 201 -54.6358 202 -54.4677 203 -54.6320 204 -54.3881 205 -55.1649 206 -53.6370 207 -54.2328 208 -55.7913 209 -54.2941 210 -54.1272 211 -54.1294 212 -54.1285 213 -53.4511 214 -53.4425 215 -55.2705 216 -53.4612 217 -54.6318 218 -54.9067 219 -54.3044 220 -55.8377 221 -55.3393 222 -56.3557 223 -55.4225 224 -58.0112 225 -54.4090 226 -54.3177 227 -54.1420 228 -54.1691 229 -53.9891 230 -53.7916 231 -54.8185 232 -54.3954 233 -55.3128 234 -54.2629 235 -54.1229 236 -54.2496 237 -54.2610 238 -55.5217 239 -55.5961 240 -54.4661 241 -54.8044 242 -54.9050 243 -54.9861 244 -56.3661 245 -53.9973 246 -54.5421 247 -54.3398 248 -54.4828 249 -54.0214 250 -54.5378 251 -55.1472 252 -53.8362 253 -53.5879 254 -53.8628 255 -53.8596 256 -52.9791 257 -53.3665 258 -54.9260 259 -37.6120 260 -37.3106 261 -35.4450 262 -37.5329 263 -37.0572 264 -37.1817 265 -37.9962 266 -37.9319 267 -37.6444 268 -37.6806 269 -37.6264 270 -37.5566 271 -37.3084 272 -37.2072 273 -37.5865 274 -37.3427 275 -37.5897 276 -37.2278 277 -37.3833 278 -37.1824 279 -37.7213 280 -37.3269 281 -36.9444 282 -37.3668 283 -37.2960 284 -37.3197 285 -37.0379 286 -37.5499 287 -37.0637 288 -37.9152 289 -37.8158 290 -37.5127 291 -37.0008 292 -37.0644 293 -36.6663 294 -37.9218 295 -38.1037 296 -37.5575 297 -37.8046 298 -37.7418 299 -37.5353 300 -37.2121 301 -37.1943 302 -37.4309 303 -37.2963 304 -36.8380 305 -36.8323 306 -36.9208 307 -36.7211 308 -37.0044 309 -37.1967 310 -36.7035 311 -36.7662 312 -36.5413 313 -36.7094 314 -36.8855 315 -36.8651 316 -36.8652 317 -34.9280 318 -36.9464 319 -37.4248 320 -37.1440 321 -37.3927 322 -37.5079 323 -37.9050 324 -38.1450 325 -37.2625 326 -37.5983 327 -37.7824 328 -37.5961 329 -41.0117 330 -37.5184 331 -37.4925 332 -37.4023 333 -37.0377 334 -37.0150 335 -37.1095 336 -37.1361 337 -36.7668 338 -36.9530 339 -36.8630 340 -36.6265 341 -36.8620 342 -36.7630 343 -36.6499 344 -36.5674 345 -36.8382 346 -37.8247 347 -37.9425 348 -37.6629 349 -37.4121 350 -37.0478 351 -37.3277 352 -38.0611 353 -38.1634 354 -37.1992 355 -37.3904 356 -37.2509 357 -37.1279 358 -37.6508 359 -37.4130 360 -37.1106 361 -37.0532 362 -37.0231 363 -37.1735 364 -37.0091 365 -37.1665 366 -37.5779 367 -37.7514 368 -37.8646 369 -36.4625 370 -36.4977 371 -36.5432 372 -36.8052 373 -36.5418 374 -36.8597 375 -37.5059 376 -37.4568 377 -37.4370 378 -36.9674 379 -36.7922 380 -36.4111 381 -37.5856 382 -37.5349 383 -37.3575 384 -37.5607 385 -37.6891 386 -37.6521 387 -37.5119 388 -37.7693 389 -37.2980 390 -37.8366 391 -37.0883 392 -37.7351 393 -36.9501 394 -37.2803 395 -37.9097 396 -37.5511 397 -37.3336 398 -36.9168 399 -36.8863 400 -37.0559 401 -36.8146 402 -37.0630 403 -37.1080 404 -37.7451 405 -37.4909 406 -37.5076 407 -37.3753 408 -37.2133 409 -37.4226 410 -37.8302 411 -37.9523 412 -37.7069 413 -37.7492 414 -37.7677 415 -37.6700 416 -38.2453 417 -38.0246 418 -37.8124 419 -38.1025 420 -37.2618 421 -37.5910 422 -37.3645 423 -36.6500 424 -37.3706 425 -37.0737 426 -37.0891 427 -36.2555 428 -36.5434 429 -36.8064 430 -37.0760 431 -36.9101 432 -37.1308 433 -37.1126 434 -39.2581 435 -75.4687 436 -75.2201 437 -76.7307 438 -76.5182 439 -75.7769 440 -75.5751 441 -76.8602 442 -76.9955 443 -75.3857 444 -77.2103 445 -76.9546 446 -73.7351 447 -75.7676 448 -75.7964 449 -76.1123 450 -77.3664 451 -75.4484 452 -75.5827 453 -76.8934 454 -78.3043 455 -75.2574 456 -74.0467 457 -76.9410 458 -77.5541 459 -74.4576 460 -80.1272 461 -80.9032 462 -81.0457 463 -80.6165 464 -79.4779 465 -80.5018 466 -81.1805 467 -80.4294 468 -80.9736 469 -81.2786 470 -80.9873 471 -70.6044 472 -69.8450 473 -70.8359 474 -70.7070 475 -70.8662 476 -70.5183 477 -70.6854 478 -70.6519 479 -70.2782 480 -70.1915 481 -70.5866 482 -69.2917 E-fermi : 1.0521 XC(G=0): -7.6333 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5751 2.00000 2 -26.2880 2.00000 3 -26.1595 2.00000 4 -25.8993 2.00000 5 -25.2680 2.00000 6 -25.0191 2.00000 7 -24.9352 2.00000 8 -24.8325 2.00000 9 -24.7134 2.00000 10 -24.6124 2.00000 11 -23.8080 2.00000 12 -23.6078 2.00000 13 -22.8293 2.00000 14 -22.8032 2.00000 15 -22.7755 2.00000 16 -22.6802 2.00000 17 -22.5999 2.00000 18 -22.3918 2.00000 19 -22.2745 2.00000 20 -22.2537 2.00000 21 -22.2361 2.00000 22 -22.1272 2.00000 23 -22.1187 2.00000 24 -22.0263 2.00000 25 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2.00000 172 -12.1860 2.00000 173 -12.1482 2.00000 174 -12.1223 2.00000 175 -12.0930 2.00000 176 -12.0729 2.00000 177 -12.0218 2.00000 178 -11.9352 2.00000 179 -11.8929 2.00000 180 -11.8757 2.00000 181 -11.8365 2.00000 182 -11.8252 2.00000 183 -11.8095 2.00000 184 -11.7937 2.00000 185 -11.7217 2.00000 186 -11.6655 2.00000 187 -11.5564 2.00000 188 -11.5326 2.00000 189 -11.4744 2.00000 190 -11.4426 2.00000 191 -11.3950 2.00000 192 -11.3651 2.00000 193 -11.3214 2.00000 194 -11.2869 2.00000 195 -11.2341 2.00000 196 -11.2108 2.00000 197 -11.1252 2.00000 198 -11.0761 2.00000 199 -11.0057 2.00000 200 -10.9805 2.00000 201 -10.9534 2.00000 202 -10.9227 2.00000 203 -10.9200 2.00000 204 -10.8968 2.00000 205 -10.8799 2.00000 206 -10.8274 2.00000 207 -10.8096 2.00000 208 -10.7964 2.00000 209 -10.7169 2.00000 210 -10.7024 2.00000 211 -10.6846 2.00000 212 -10.6236 2.00000 213 -10.5728 2.00000 214 -10.5460 2.00000 215 -10.5296 2.00000 216 -10.5079 2.00000 217 -10.4895 2.00000 218 -10.4445 2.00000 219 -10.3982 2.00000 220 -10.3590 2.00000 221 -10.3101 2.00000 222 -10.3009 2.00000 223 -10.2880 2.00000 224 -10.2431 2.00000 225 -10.2351 2.00000 226 -10.2193 2.00000 227 -10.2013 2.00000 228 -10.1636 2.00000 229 -10.1396 2.00000 230 -10.1130 2.00000 231 -10.0900 2.00000 232 -10.0808 2.00000 233 -10.0297 2.00000 234 -9.9753 2.00000 235 -9.9647 2.00000 236 -9.9367 2.00000 237 -9.8934 2.00000 238 -9.8744 2.00000 239 -9.8114 2.00000 240 -9.7895 2.00000 241 -9.7388 2.00000 242 -9.7379 2.00000 243 -9.7258 2.00000 244 -9.7111 2.00000 245 -9.6862 2.00000 246 -9.6073 2.00000 247 -9.5501 2.00000 248 -9.5388 2.00000 249 -9.5312 2.00000 250 -9.5072 2.00000 251 -9.4688 2.00000 252 -9.4414 2.00000 253 -9.4179 2.00000 254 -9.4094 2.00000 255 -9.3740 2.00000 256 -9.3587 2.00000 257 -9.3505 2.00000 258 -9.3433 2.00000 259 -9.2674 2.00000 260 -9.2446 2.00000 261 -9.2238 2.00000 262 -9.2074 2.00000 263 -9.1697 2.00000 264 -9.1287 2.00000 265 -9.1056 2.00000 266 -9.0975 2.00000 267 -9.0635 2.00000 268 -9.0185 2.00000 269 -8.9928 2.00000 270 -8.9757 2.00000 271 -8.9460 2.00000 272 -8.9403 2.00000 273 -8.9067 2.00000 274 -8.8827 2.00000 275 -8.8764 2.00000 276 -8.8253 2.00000 277 -8.7937 2.00000 278 -8.7846 2.00000 279 -8.7543 2.00000 280 -8.6920 2.00000 281 -8.6767 2.00000 282 -8.6560 2.00000 283 -8.6252 2.00000 284 -8.5789 2.00000 285 -8.5702 2.00000 286 -8.4912 2.00000 287 -8.4599 2.00000 288 -8.4518 2.00000 289 -8.4235 2.00000 290 -8.3802 2.00000 291 -8.3343 2.00000 292 -8.3120 2.00000 293 -8.2920 2.00000 294 -8.2777 2.00000 295 -8.2604 2.00000 296 -8.2450 2.00000 297 -8.1989 2.00000 298 -8.1574 2.00000 299 -8.1415 2.00000 300 -8.1235 2.00000 301 -8.1050 2.00000 302 -8.0935 2.00000 303 -8.0648 2.00000 304 -8.0418 2.00000 305 -8.0308 2.00000 306 -7.9978 2.00000 307 -7.9890 2.00000 308 -7.9411 2.00000 309 -7.9183 2.00000 310 -7.8881 2.00000 311 -7.8426 2.00000 312 -7.8280 2.00000 313 -7.7995 2.00000 314 -7.7518 2.00000 315 -7.7473 2.00000 316 -7.7089 2.00000 317 -7.6764 2.00000 318 -7.6426 2.00000 319 -7.6205 2.00000 320 -7.6114 2.00000 321 -7.6056 2.00000 322 -7.5784 2.00000 323 -7.5520 2.00000 324 -7.5286 2.00000 325 -7.5226 2.00000 326 -7.4755 2.00000 327 -7.4364 2.00000 328 -7.4143 2.00000 329 -7.3931 2.00000 330 -7.3732 2.00000 331 -7.3516 2.00000 332 -7.3215 2.00000 333 -7.3048 2.00000 334 -7.2536 2.00000 335 -7.2413 2.00000 336 -7.2060 2.00000 337 -7.1845 2.00000 338 -7.1707 2.00000 339 -7.1503 2.00000 340 -7.1376 2.00000 341 -7.0868 2.00000 342 -7.0692 2.00000 343 -7.0516 2.00000 344 -7.0324 2.00000 345 -7.0277 2.00000 346 -6.9864 2.00000 347 -6.9690 2.00000 348 -6.9465 2.00000 349 -6.9341 2.00000 350 -6.9300 2.00000 351 -6.9155 2.00000 352 -6.8886 2.00000 353 -6.8673 2.00000 354 -6.8507 2.00000 355 -6.8472 2.00000 356 -6.8152 2.00000 357 -6.8013 2.00000 358 -6.7817 2.00000 359 -6.7551 2.00000 360 -6.7497 2.00000 361 -6.7164 2.00000 362 -6.7057 2.00000 363 -6.7028 2.00000 364 -6.6811 2.00000 365 -6.6523 2.00000 366 -6.6450 2.00000 367 -6.6269 2.00000 368 -6.6043 2.00000 369 -6.5932 2.00000 370 -6.5718 2.00000 371 -6.5637 2.00000 372 -6.5588 2.00000 373 -6.5251 2.00000 374 -6.5241 2.00000 375 -6.5134 2.00000 376 -6.5089 2.00000 377 -6.4822 2.00000 378 -6.4598 2.00000 379 -6.4549 2.00000 380 -6.4388 2.00000 381 -6.4264 2.00000 382 -6.4193 2.00000 383 -6.4058 2.00000 384 -6.3858 2.00000 385 -6.3771 2.00000 386 -6.3484 2.00000 387 -6.3406 2.00000 388 -6.3367 2.00000 389 -6.3200 2.00000 390 -6.3110 2.00000 391 -6.2972 2.00000 392 -6.2770 2.00000 393 -6.2647 2.00000 394 -6.2574 2.00000 395 -6.2366 2.00000 396 -6.2199 2.00000 397 -6.2131 2.00000 398 -6.2072 2.00000 399 -6.1958 2.00000 400 -6.1843 2.00000 401 -6.1830 2.00000 402 -6.1602 2.00000 403 -6.1384 2.00000 404 -6.1222 2.00000 405 -6.1134 2.00000 406 -6.1000 2.00000 407 -6.0850 2.00000 408 -6.0777 2.00000 409 -6.0673 2.00000 410 -6.0564 2.00000 411 -6.0463 2.00000 412 -6.0363 2.00000 413 -6.0185 2.00000 414 -5.9907 2.00000 415 -5.9856 2.00000 416 -5.9728 2.00000 417 -5.9654 2.00000 418 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1.84572 10.18648 0.111451 0.091879 -0.091927 2.44061 3.21179 8.22722 -0.117088 0.065255 -0.186717 4.39512 2.35477 4.41590 -0.010655 0.240013 -0.018304 0.55399 0.23427 4.24026 0.053252 0.014734 -0.066960 2.34764 15.86573 3.15681 -0.018115 0.179930 -0.408093 6.62927 2.30332 16.64497 0.092574 -0.086267 -0.150825 4.67898 1.73037 0.82875 0.060800 0.155368 0.078495 7.18965 0.10628 3.86917 0.253063 -0.006194 0.003686 9.20821 0.61009 2.49281 0.039121 -0.238063 -0.053457 2.45336 4.55452 4.92408 -0.007825 0.001467 -0.009790 3.28766 3.75340 6.26456 -0.108445 0.004126 -0.025522 1.73877 4.60519 6.52468 -0.022710 -0.004997 0.076110 -0.18282 2.12208 4.23433 -0.103027 0.217428 0.111717 0.82222 3.43636 3.64337 -0.122939 0.039543 -0.121302 16.79798 3.78105 4.88565 0.191931 0.086709 0.221197 5.06400 10.40453 14.00352 -0.121787 -0.102823 0.059743 2.01605 6.60497 15.23199 0.087046 -0.173756 0.144450 3.38093 6.55391 13.08888 0.010453 -0.125470 0.072710 7.36060 8.49201 10.99615 0.000540 -0.132005 0.044791 5.32838 5.86951 13.75631 -0.003697 -0.111164 0.146579 7.11089 4.11808 13.52602 0.117269 0.047049 0.041284 9.82643 7.20668 9.79829 0.062478 0.007210 0.145141 9.70371 3.74387 12.27676 -0.027136 -0.017021 -0.004946 14.09840 5.50561 8.60076 -0.041149 0.026922 0.134370 12.13315 6.72540 9.59453 -0.033738 -0.079363 0.152748 10.67638 2.93763 11.03912 0.012758 -0.046976 0.063920 12.65958 1.82078 10.23747 0.053994 0.012498 0.064549 13.68807 15.75438 9.34949 -0.246158 0.067219 -0.444685 12.81822 0.68429 8.72995 0.003860 0.377116 -0.000178 16.69364 2.50496 9.34684 -0.185238 0.061163 0.064245 -0.29504 0.49385 10.76535 -0.052924 -0.203474 0.053596 -0.58273 13.54420 7.28549 0.315480 -0.172030 0.124132 1.73554 14.65106 10.45467 0.060926 -0.093267 0.232828 3.39035 15.64170 8.81532 0.183154 0.288317 0.154224 6.06051 15.28607 2.97186 -0.115592 -0.269989 0.243281 6.34976 14.23275 5.15387 -0.026333 -0.105265 -0.131074 2.65058 12.12083 4.62538 0.045510 -0.138337 -0.134881 2.35067 13.18279 2.37293 0.000088 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11.15430 8.06044 0.108206 -0.241567 0.068450 8.35952 11.43942 7.49060 0.156092 -0.087421 -0.170030 7.50781 15.45809 6.50405 -0.127648 -0.156023 0.120190 5.04466 15.13610 6.93979 -0.135225 0.020608 -0.210734 0.93606 14.60903 5.58316 -0.315726 -0.003119 0.191257 2.49043 11.39100 7.01547 -0.172538 -0.112288 -0.292819 1.03891 10.49363 5.25654 -0.058189 0.200457 0.021837 0.91470 9.08759 1.80661 0.065177 0.031257 0.104116 16.82248 10.12876 3.65391 -0.031172 -0.076126 0.071442 -0.01254 13.95038 1.73294 0.061661 -0.020223 0.022294 1.27717 12.91010 -0.14159 -0.027545 -0.096870 -0.000569 2.93997 0.36735 6.40727 0.214915 -0.666470 -0.197683 3.33773 15.98758 5.58696 -0.131622 0.039700 -0.382563 4.02219 16.38749 7.12663 0.146587 0.209890 0.464297 2.81253 11.78834 9.38688 0.095625 -0.143882 -0.042341 1.34646 12.68532 9.78864 0.119824 -0.078777 -0.123963 2.89937 13.16305 10.45939 0.179893 -0.059404 0.074523 6.38924 3.93200 8.30536 0.146105 0.006556 -0.057387 5.61022 2.22351 10.85804 0.130495 0.014742 -0.076750 0.29971 4.44882 16.57794 -0.378938 0.444955 0.209093 15.93091 7.06789 3.13581 0.207328 -0.379102 -0.527340 0.29592 12.18065 13.94993 0.166153 -0.029879 0.044939 8.93069 16.64105 9.33236 0.158528 -0.053697 -0.025665 14.31723 11.38101 12.07742 0.133182 -0.481356 -0.430077 16.60224 7.56662 10.77248 -1.907092 1.470480 0.068000 13.46377 5.50533 6.13048 -0.001248 0.048538 0.046908 4.57551 4.97127 4.06690 0.153452 0.106213 0.037593 8.14882 2.96259 15.54273 -0.369296 0.442009 -0.469749 10.75684 -0.06894 0.82105 -1.292283 -0.143307 -1.133095 14.82846 15.52295 2.04574 0.094011 -0.060244 -0.059617 16.35512 8.60368 0.18225 -0.076122 0.026643 0.009874 6.44308 15.07804 1.07569 -0.927787 0.477668 -0.411136 1.80631 15.09081 0.80877 1.321253 0.101669 -0.363707 1.53656 16.57098 10.04614 -0.259706 -0.081914 0.010873 4.81563 0.02883 2.86237 0.054398 -0.101432 0.109229 3.33279 12.05019 16.03368 -0.111070 -0.264138 0.122460 1.81801 8.02891 0.55316 -0.562067 -1.409485 1.427382 14.44400 3.03674 8.62977 0.118207 0.301543 0.106147 4.73976 12.37982 6.13715 -0.007464 -0.354220 -0.189677 7.98622 1.33513 11.59226 2.067648 1.389481 0.803304 3.91128 0.58794 9.60976 0.609103 0.071463 0.344315 9.31080 13.80319 6.55944 -0.057995 0.033318 -0.002634 16.65699 12.74119 4.00686 -0.180323 0.113096 -0.319103 9.97317 6.54079 15.13925 0.081091 0.055928 0.192350 11.94071 5.69290 13.15915 0.480731 -0.179223 -0.195163 12.35935 10.36871 5.70386 -0.070728 -0.007255 0.041084 11.04242 11.14779 7.31621 0.073191 -0.054397 0.116010 15.09848 5.95242 12.50029 0.395117 0.023553 -0.091063 14.85132 2.62857 11.90250 -0.093428 0.009377 -0.138745 4.79228 14.50375 12.53249 0.185050 -0.141886 -0.104289 6.64101 1.53167 13.73498 -0.283233 0.152684 -0.315579 4.38079 7.87156 11.34039 -0.082858 -0.071000 -0.051364 5.82583 9.45417 12.18617 -0.054139 -0.138244 0.004668 6.20896 11.66294 12.37718 0.318987 0.213298 0.036562 8.40954 11.88049 12.28556 -0.001941 0.126216 -0.111062 14.71789 16.87464 15.10875 0.285144 0.025632 -0.209934 16.87868 5.74086 1.36680 -0.167435 0.025711 -0.155466 13.28112 17.06575 6.36069 -0.110095 0.033045 0.007577 15.43059 9.27536 11.93582 -0.051205 -0.057497 -0.115477 12.74895 11.33027 16.21297 0.107991 -0.182486 0.154510 9.12205 1.34896 -0.20490 -0.320689 0.129020 0.389502 11.71055 15.69945 11.87679 0.412346 -0.105520 -0.164057 4.12252 14.81861 1.26202 -0.219335 0.239310 -0.103802 10.09599 5.38660 10.92070 -0.071894 0.009152 0.070631 2.12615 10.30125 17.05795 -0.198209 -0.027264 0.267370 8.59164 12.62853 1.16454 0.255190 0.242511 0.050057 5.79826 1.22403 10.88235 0.545697 -0.225465 0.146252 ----------------------------------------------------------------------------------- total drift: -0.000685 -0.002638 -0.033166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3208.2756005215 eV energy without entropy= -3208.1620593243 energy(sigma->0) = -3208.23775346 d Force = 0.3066535E-01[ 0.700E-02, 0.543E-01] d Energy = 0.7485803E-03 0.299E-01 d Force = 0.5131995E+02[ 0.512E+02, 0.514E+02] d Ewald = 0.5131989E+02 0.614E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3203694E+00 (-0.2980913E+02) number of electron 1496.0000182 magnetization augmentation part 61.3125712 magnetization free energy = -0.320859597452E+04 energy without entropy= -0.320850115119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.7886387E+00 (-0.9214766E+00) number of electron 1496.0000186 magnetization augmentation part 61.2263619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2822 0.2822 free energy = -0.320938461325E+04 energy without entropy= -0.320921988429E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1391707E+00 (-0.4160013E+00) number of electron 1496.0000184 magnetization augmentation part 61.3790183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4610 0.7393 0.1826 free energy = -0.320924544258E+04 energy without entropy= -0.320911176127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.3624328E-01 (-0.1251627E+00) number of electron 1496.0000182 magnetization augmentation part 61.3299579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4359 0.9080 0.1999 0.1999 free energy = -0.320928168586E+04 energy without entropy= -0.320912044414E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1215619E+00 (-0.5072974E-01) number of electron 1496.0000183 magnetization augmentation part 61.3318282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.6432 0.7553 0.2272 0.1483 free energy = -0.320916012399E+04 energy without entropy= -0.320901863486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.3792916E-01 (-0.2158483E-01) number of electron 1496.0000185 magnetization augmentation part 61.3379025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.0644 0.8737 0.2423 0.2423 0.1453 free energy = -0.320919805315E+04 energy without entropy= -0.320905252219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.4980317E-01 (-0.1705252E-01) number of electron 1496.0000182 magnetization augmentation part 61.3291117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 2.1801 0.9248 0.3395 0.2389 0.1439 0.1920 free energy = -0.320914824999E+04 energy without entropy= -0.320898021247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 8) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1758886E-01 (-0.1137732E-01) number of electron 1496.0000184 magnetization augmentation part 61.3231417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6464 2.2162 0.8896 0.5937 0.2589 0.2589 0.1446 0.1633 free energy = -0.320913066113E+04 energy without entropy= -0.320899532586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 9) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2990876E-02 (-0.3418856E-02) number of electron 1496.0000183 magnetization augmentation part 61.3300813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6452 2.2352 0.9389 0.9389 0.2836 0.2836 0.1827 0.1420 0.1567 free energy = -0.320912767026E+04 energy without entropy= -0.320901624323E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 10) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1068859E-01 (-0.1203050E-02) number of electron 1496.0000184 magnetization augmentation part 61.3248749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 2.2353 0.9871 0.9871 0.4601 0.2819 0.2819 0.1893 0.1422 0.1518 free energy = -0.320911698167E+04 energy without entropy= -0.320900514490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.7831971E-03 (-0.9331783E-03) number of electron 1496.0000184 magnetization augmentation part 61.2961434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 2.2556 0.9318 0.9318 0.3717 0.3717 0.2581 0.2581 0.1840 0.1420 0.1513 free energy = -0.320911619847E+04 energy without entropy= -0.320898899926E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 12) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.1154190E-02 (-0.1573823E-02) number of electron 1496.0000183 magnetization augmentation part 61.3319163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6069 2.2579 0.8993 0.8993 0.6920 0.6920 0.3035 0.2797 0.1907 0.1720 0.1415 0.1477 free energy = -0.320911735266E+04 energy without entropy= -0.320900795605E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 13) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.9223795E-03 (-0.3335906E-03) number of electron 1496.0000183 magnetization augmentation part 61.3312735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 2.2893 1.0942 1.0942 0.9088 0.9088 0.3065 0.3065 0.2032 0.2032 0.1805 0.1414 0.1496 free energy = -0.320911827504E+04 energy without entropy= -0.320900589062E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1234118E-02 (-0.4132388E-03) number of electron 1496.0000183 magnetization augmentation part 61.3341930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 2.3862 1.5755 1.1154 0.8463 0.8463 0.4548 0.3437 0.2801 0.2026 0.1984 0.1755 0.1413 0.1492 free energy = -0.320911704092E+04 energy without entropy= -0.320901413284E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 15) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.4003190E-02 (-0.3769600E-03) number of electron 1496.0000183 magnetization augmentation part 61.3163234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.3921 1.4964 1.1811 0.7898 0.7898 0.5295 0.3102 0.3023 0.2163 0.2163 0.1891 0.1686 0.1412 0.1490 free energy = -0.320911303774E+04 energy without entropy= -0.320899737823E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 16) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.6372813E-03 (-0.5067848E-04) number of electron 1496.0000183 magnetization augmentation part 61.3164560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 2.3996 1.4389 1.2355 0.7413 0.7413 0.6512 0.2944 0.2944 0.2953 0.2953 0.1413 0.1493 0.1966 0.1966 0.1771 free energy = -0.320911367502E+04 energy without entropy= -0.320899781329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 17) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.2801933E-04 (-0.1572472E-04) number of electron 1496.0000183 magnetization augmentation part 61.3141312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 2.4472 1.2701 1.2701 1.0862 1.0862 0.8539 0.5671 0.5671 0.3272 0.2817 0.2012 0.2012 0.1413 0.1491 0.1794 0.1664 free energy = -0.320911370304E+04 energy without entropy= -0.320899609049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 18) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.4564671E-04 (-0.2155308E-04) number of electron 1496.0000183 magnetization augmentation part 61.3125149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.4298 1.6570 1.6570 0.9049 0.9049 0.9919 0.9919 0.4925 0.4925 0.3297 0.2803 0.2014 0.2014 0.1413 0.1492 0.1782 0.1670 free energy = -0.320911374868E+04 energy without entropy= -0.320899450395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 19) --------------------------------------- eigenvalue-minimisations : 1737 total energy-change (2. order) :-0.1528719E-03 (-0.4049874E-04) number of electron 1496.0000183 magnetization augmentation part 61.3202462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 2.4896 1.6999 1.6999 0.8746 0.8746 0.9578 0.9578 0.5398 0.5398 0.3791 0.3467 0.2787 0.2017 0.2017 0.1413 0.1492 0.1779 0.1675 free energy = -0.320911390155E+04 energy without entropy= -0.320900015601E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 20) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1706182E-03 (-0.1837748E-04) number of electron 1496.0000183 magnetization augmentation part 61.3150071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.4337 1.9320 1.9320 0.9608 0.9608 0.9966 0.9966 0.9929 0.5208 0.5208 0.3303 0.3303 0.2777 0.2018 0.2018 0.1413 0.1492 0.1779 0.1675 free energy = -0.320911373094E+04 energy without entropy= -0.320899640093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 21) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) :-0.2104719E-04 (-0.1979022E-05) number of electron 1496.0000183 magnetization augmentation part 61.3139988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 2.6992 2.1824 1.7874 0.9601 0.9601 1.1549 1.1549 1.1254 0.6479 0.5717 0.5717 0.3432 0.3432 0.2782 0.2017 0.2017 0.1413 0.1492 0.1779 0.1675 free energy = -0.320911375198E+04 energy without entropy= -0.320899572620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 22) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.4324975E-05 (-0.8026838E-06) number of electron 1496.0000183 magnetization augmentation part 61.3139988 magnetization free energy = -0.320911375631E+04 energy without entropy= -0.320899597806E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3611 2 -54.2557 3 -54.5735 4 -53.8967 5 -53.7789 6 -54.2450 7 -56.8267 8 -56.5992 9 -55.8929 10 -54.0357 11 -55.5356 12 -54.0025 13 -53.7280 14 -53.6768 15 -53.9802 16 -54.8856 17 -54.5951 18 -55.3194 19 -54.3222 20 -54.2209 21 -54.2143 22 -54.1205 23 -55.7121 24 -55.7013 25 -54.0209 26 -54.0158 27 -53.9985 28 -54.0542 29 -54.2563 30 -54.7039 31 -54.3828 32 -54.0351 33 -54.7851 34 -54.4729 35 -56.0028 36 -55.3821 37 -54.1278 38 -53.9325 39 -53.8991 40 -53.7986 41 -53.8932 42 -53.5613 43 -53.8101 44 -55.0264 45 -55.0063 46 -54.8758 47 -54.7756 48 -54.6516 49 -55.0489 50 -57.1405 51 -57.1052 52 -57.8965 53 -54.2444 54 -53.8988 55 -54.1196 56 -53.7767 57 -53.5549 58 -53.9727 59 -54.7167 60 -54.6243 61 -55.4148 62 -54.3416 63 -54.1265 64 -54.4027 65 -54.2042 66 -55.5703 67 -55.2620 68 -53.8552 69 -53.8823 70 -53.8895 71 -53.8709 72 -54.0089 73 -54.1542 74 -53.6352 75 -53.0238 76 -53.1632 77 -53.0324 78 -55.0572 79 -55.1358 80 -53.6570 81 -53.5988 82 -53.8114 83 -53.6006 84 -53.3216 85 -53.4648 86 -54.7952 87 -54.3728 88 -54.1471 89 -53.4596 90 -54.5011 91 -54.0158 92 -54.1940 93 -56.4918 94 -56.7797 95 -56.2698 96 -54.7511 97 -54.1023 98 -53.9776 99 -54.2278 100 -54.6240 101 -54.2806 102 -54.5163 103 -55.0400 104 -55.3533 105 -54.2695 106 -54.0238 107 -54.3798 108 -54.1838 109 -55.6191 110 -55.5492 111 -54.1819 112 -54.5715 113 -53.9478 114 -53.9748 115 -54.3637 116 -54.2018 117 -53.8099 118 -54.0952 119 -53.4281 120 -54.1482 121 -54.4190 122 -54.6213 123 -53.2968 124 -53.5783 125 -53.4271 126 -53.7854 127 -53.1832 128 -53.1406 129 -55.1310 130 -54.9074 131 -54.6896 132 -54.5603 133 -54.7395 134 -54.7979 135 -54.9436 136 -56.9704 137 -57.2718 138 -56.2810 139 -54.6657 140 -54.4746 141 -54.3446 142 -54.6871 143 -53.9002 144 -54.1958 145 -54.9941 146 -54.6589 147 -55.0792 148 -53.9118 149 -53.8579 150 -53.7905 151 -53.5894 152 -53.9825 153 -55.5493 154 -54.0836 155 -54.0165 156 -54.0006 157 -53.8325 158 -54.2834 159 -54.1734 160 -53.7767 161 -53.2172 162 -53.3849 163 -53.2030 164 -55.2438 165 -55.5969 166 -54.2050 167 -54.0809 168 -54.2942 169 -54.4310 170 -53.0221 171 -53.3361 172 -55.4381 173 -54.4137 174 -54.5135 175 -54.3508 176 -54.2398 177 -54.2454 178 -54.4501 179 -56.8264 180 -56.5612 181 -57.2826 182 -53.6335 183 -53.4831 184 -53.4675 185 -53.2799 186 -53.2261 187 -53.3233 188 -54.0800 189 -53.8860 190 -54.8581 191 -54.1150 192 -53.8720 193 -53.9197 194 -53.8156 195 -55.2770 196 -55.3684 197 -54.3097 198 -54.0848 199 -54.0027 200 -54.4358 201 -54.6464 202 -54.4836 203 -54.6490 204 -54.3797 205 -55.2094 206 -53.6779 207 -54.2455 208 -55.7701 209 -54.2876 210 -54.1107 211 -54.1352 212 -54.1214 213 -53.4595 214 -53.4475 215 -55.2391 216 -53.4578 217 -54.6776 218 -54.9334 219 -54.3072 220 -55.8390 221 -55.3393 222 -56.3238 223 -55.5118 224 -58.0071 225 -54.4054 226 -54.3022 227 -54.1314 228 -54.1446 229 -53.9737 230 -53.7728 231 -54.7975 232 -54.3850 233 -55.3124 234 -54.2601 235 -54.1211 236 -54.2503 237 -54.2597 238 -55.5133 239 -55.5876 240 -54.4412 241 -54.7853 242 -54.9008 243 -54.9968 244 -56.3647 245 -54.0190 246 -54.5603 247 -54.3412 248 -54.4951 249 -54.0283 250 -54.5597 251 -55.1784 252 -53.8545 253 -53.5961 254 -53.9021 255 -53.9016 256 -52.9901 257 -53.3878 258 -54.9575 259 -37.6545 260 -37.3281 261 -35.4226 262 -37.5396 263 -37.0034 264 -37.1633 265 -38.0137 266 -37.9683 267 -37.6642 268 -37.6971 269 -37.6124 270 -37.5569 271 -37.2989 272 -37.1973 273 -37.5616 274 -37.3792 275 -37.5191 276 -37.2467 277 -37.3877 278 -37.1842 279 -37.7366 280 -37.2895 281 -36.9581 282 -37.3692 283 -37.2867 284 -37.3097 285 -37.0349 286 -37.5280 287 -37.0520 288 -37.9190 289 -37.7985 290 -37.5171 291 -37.0110 292 -37.0795 293 -36.6776 294 -37.9276 295 -38.1124 296 -37.5583 297 -37.8074 298 -37.7399 299 -37.5275 300 -37.2020 301 -37.1948 302 -37.4205 303 -37.2882 304 -36.8260 305 -36.8605 306 -36.8870 307 -36.7499 308 -37.0254 309 -37.1633 310 -36.6819 311 -36.7388 312 -36.5097 313 -36.6834 314 -36.8734 315 -36.8510 316 -36.8429 317 -34.9274 318 -37.1477 319 -37.3601 320 -37.1411 321 -37.3249 322 -37.5025 323 -37.8790 324 -38.1293 325 -37.2721 326 -37.5962 327 -37.7977 328 -37.6577 329 -41.0895 330 -37.5765 331 -37.4363 332 -37.4558 333 -36.9376 334 -37.0052 335 -37.1031 336 -37.1325 337 -36.7562 338 -36.9280 339 -36.8656 340 -36.6182 341 -36.8373 342 -36.7744 343 -36.5962 344 -36.5371 345 -36.8163 346 -37.8561 347 -37.9339 348 -37.6305 349 -37.2871 350 -37.0029 351 -37.2942 352 -38.0469 353 -38.1491 354 -37.2098 355 -37.4202 356 -37.2641 357 -37.0726 358 -37.6357 359 -37.3453 360 -37.1080 361 -37.1322 362 -36.9426 363 -37.1562 364 -37.0273 365 -37.1027 366 -37.5705 367 -37.7170 368 -37.8131 369 -36.4484 370 -36.4721 371 -36.5117 372 -36.7993 373 -36.5214 374 -36.8532 375 -37.5607 376 -37.4480 377 -37.4880 378 -36.9886 379 -36.7775 380 -36.3928 381 -37.5548 382 -37.5172 383 -37.3612 384 -37.5492 385 -37.6667 386 -37.6799 387 -37.4961 388 -37.7292 389 -37.2948 390 -37.8060 391 -37.1645 392 -37.6113 393 -36.9394 394 -37.3478 395 -37.9939 396 -37.5675 397 -37.3657 398 -36.9483 399 -36.9235 400 -37.0810 401 -36.9504 402 -36.9894 403 -37.0673 404 -37.7059 405 -37.4962 406 -37.4770 407 -37.3275 408 -37.2580 409 -37.4194 410 -37.7904 411 -37.9596 412 -37.7210 413 -37.6990 414 -37.7709 415 -37.6848 416 -38.1866 417 -38.0178 418 -37.8425 419 -38.0119 420 -37.2344 421 -37.6794 422 -37.4249 423 -36.6584 424 -37.3843 425 -37.1250 426 -37.1545 427 -36.4235 428 -36.5653 429 -36.7403 430 -37.0557 431 -36.8563 432 -37.1305 433 -37.1337 434 -39.3432 435 -75.5491 436 -75.2350 437 -76.7120 438 -76.5518 439 -75.8526 440 -75.7068 441 -76.8519 442 -76.9865 443 -75.3353 444 -77.4138 445 -76.9894 446 -73.7270 447 -75.8977 448 -76.2129 449 -76.0845 450 -77.3266 451 -75.5947 452 -75.2990 453 -76.8479 454 -78.2791 455 -75.0142 456 -74.2014 457 -76.9155 458 -77.5953 459 -74.4375 460 -80.1086 461 -80.9063 462 -81.0498 463 -80.6428 464 -79.3830 465 -80.5111 466 -81.1180 467 -80.4159 468 -80.9755 469 -81.3214 470 -80.9203 471 -70.6063 472 -69.8452 473 -70.8319 474 -70.6355 475 -70.8523 476 -70.4771 477 -70.6360 478 -70.4489 479 -70.2675 480 -70.2582 481 -70.5670 482 -69.4652 E-fermi : 1.0628 XC(G=0): -7.6357 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5920 2.00000 2 -26.2925 2.00000 3 -26.1492 2.00000 4 -25.7949 2.00000 5 -25.2947 2.00000 6 -24.9926 2.00000 7 -24.9361 2.00000 8 -24.8372 2.00000 9 -24.7269 2.00000 10 -24.5877 2.00000 11 -23.7434 2.00000 12 -23.4731 2.00000 13 -22.9619 2.00000 14 -22.8361 2.00000 15 -22.8296 2.00000 16 -22.7566 2.00000 17 -22.7057 2.00000 18 -22.5510 2.00000 19 -22.4454 2.00000 20 -22.2639 2.00000 21 -22.2578 2.00000 22 -22.2421 2.00000 23 -22.1520 2.00000 24 -22.0287 2.00000 25 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2.00000 172 -12.1722 2.00000 173 -12.1254 2.00000 174 -12.0949 2.00000 175 -12.0822 2.00000 176 -12.0351 2.00000 177 -11.9986 2.00000 178 -11.9195 2.00000 179 -11.8762 2.00000 180 -11.8602 2.00000 181 -11.8221 2.00000 182 -11.8123 2.00000 183 -11.7974 2.00000 184 -11.7915 2.00000 185 -11.6929 2.00000 186 -11.6453 2.00000 187 -11.5388 2.00000 188 -11.5227 2.00000 189 -11.4612 2.00000 190 -11.4418 2.00000 191 -11.4215 2.00000 192 -11.3744 2.00000 193 -11.3333 2.00000 194 -11.2697 2.00000 195 -11.2219 2.00000 196 -11.2059 2.00000 197 -11.1115 2.00000 198 -11.0653 2.00000 199 -10.9956 2.00000 200 -10.9886 2.00000 201 -10.9526 2.00000 202 -10.9276 2.00000 203 -10.9137 2.00000 204 -10.8912 2.00000 205 -10.8622 2.00000 206 -10.8222 2.00000 207 -10.8083 2.00000 208 -10.7936 2.00000 209 -10.7183 2.00000 210 -10.7019 2.00000 211 -10.6821 2.00000 212 -10.6264 2.00000 213 -10.5613 2.00000 214 -10.5343 2.00000 215 -10.5161 2.00000 216 -10.5032 2.00000 217 -10.4842 2.00000 218 -10.4466 2.00000 219 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-7.6323 2.00000 319 -7.6061 2.00000 320 -7.6023 2.00000 321 -7.5906 2.00000 322 -7.5527 2.00000 323 -7.5407 2.00000 324 -7.5247 2.00000 325 -7.5043 2.00000 326 -7.4733 2.00000 327 -7.4320 2.00000 328 -7.4111 2.00000 329 -7.3912 2.00000 330 -7.3704 2.00000 331 -7.3415 2.00000 332 -7.3234 2.00000 333 -7.2946 2.00000 334 -7.2439 2.00000 335 -7.2363 2.00000 336 -7.2102 2.00000 337 -7.1840 2.00000 338 -7.1617 2.00000 339 -7.1443 2.00000 340 -7.1324 2.00000 341 -7.0781 2.00000 342 -7.0649 2.00000 343 -7.0539 2.00000 344 -7.0278 2.00000 345 -7.0053 2.00000 346 -6.9814 2.00000 347 -6.9587 2.00000 348 -6.9396 2.00000 349 -6.9321 2.00000 350 -6.9192 2.00000 351 -6.9024 2.00000 352 -6.8908 2.00000 353 -6.8630 2.00000 354 -6.8565 2.00000 355 -6.8358 2.00000 356 -6.8155 2.00000 357 -6.8001 2.00000 358 -6.7847 2.00000 359 -6.7617 2.00000 360 -6.7441 2.00000 361 -6.7138 2.00000 362 -6.7004 2.00000 363 -6.6892 2.00000 364 -6.6733 2.00000 365 -6.6536 2.00000 366 -6.6431 2.00000 367 -6.6284 2.00000 368 -6.6058 2.00000 369 -6.5908 2.00000 370 -6.5718 2.00000 371 -6.5597 2.00000 372 -6.5535 2.00000 373 -6.5300 2.00000 374 -6.5196 2.00000 375 -6.5123 2.00000 376 -6.5065 2.00000 377 -6.4841 2.00000 378 -6.4695 2.00000 379 -6.4587 2.00000 380 -6.4419 2.00000 381 -6.4392 2.00000 382 -6.4158 2.00000 383 -6.4017 2.00000 384 -6.3799 2.00000 385 -6.3690 2.00000 386 -6.3505 2.00000 387 -6.3447 2.00000 388 -6.3347 2.00000 389 -6.3236 2.00000 390 -6.3126 2.00000 391 -6.3005 2.00000 392 -6.2811 2.00000 393 -6.2658 2.00000 394 -6.2532 2.00000 395 -6.2392 2.00000 396 -6.2255 2.00000 397 -6.2076 2.00000 398 -6.2012 2.00000 399 -6.1924 2.00000 400 -6.1897 2.00000 401 -6.1821 2.00000 402 -6.1638 2.00000 403 -6.1367 2.00000 404 -6.1233 2.00000 405 -6.1092 2.00000 406 -6.0934 2.00000 407 -6.0806 2.00000 408 -6.0727 2.00000 409 -6.0676 2.00000 410 -6.0590 2.00000 411 -6.0385 2.00000 412 -6.0292 2.00000 413 -6.0108 2.00000 414 -5.9878 2.00000 415 -5.9855 2.00000 416 -5.9788 2.00000 417 -5.9556 2.00000 418 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10.17646 0.081011 0.093503 -0.108822 2.43405 3.21448 8.22188 -0.002061 0.263543 -0.176009 4.38722 2.36980 4.40897 -0.173905 0.082331 -0.027994 0.53933 0.25425 4.21606 0.096494 0.005847 -0.048649 2.32612 15.88316 3.12839 0.024732 0.180684 -0.340208 6.62332 2.31515 16.64878 0.089718 -0.145813 -0.080358 4.68360 1.74754 0.84097 -0.025202 0.151655 0.064326 7.20462 0.11332 3.86958 0.239720 0.004769 -0.063258 9.21104 0.60960 2.48333 -0.097613 -0.222736 -0.131963 2.45380 4.56483 4.91786 -0.019068 -0.020625 0.057447 3.29073 3.75598 6.26022 -0.204441 0.029511 -0.076562 1.73877 4.61201 6.52809 0.057574 -0.051757 -0.023868 -0.20651 2.14517 4.23887 -0.063988 0.268118 0.130064 0.80948 3.45242 3.63365 -0.147151 -0.014500 -0.007378 16.80495 3.80961 4.89412 0.148145 0.093510 0.194797 5.05585 10.39151 14.01365 -0.041527 -0.024464 0.007058 2.02682 6.58389 15.26007 0.115625 -0.140917 0.116010 3.37716 6.53829 13.10124 0.008644 -0.202996 0.010058 7.35759 8.48398 11.00369 -0.006278 -0.034310 -0.004242 5.33445 5.86025 13.77217 -0.008748 -0.088708 0.133604 7.12316 4.11554 13.54269 0.087437 0.017898 0.063428 9.82750 7.20560 9.80999 0.039001 -0.019059 0.181612 9.71020 3.74398 12.28820 -0.020621 -0.041263 -0.001616 14.10603 5.51108 8.62021 -0.050396 0.043890 0.121878 12.13740 6.72784 9.61155 -0.057308 -0.053919 0.159845 10.67746 2.93780 11.04649 0.010245 -0.014856 0.055285 12.65886 1.82497 10.24100 0.071659 -0.055498 0.091938 13.68592 15.76190 9.32773 -0.248421 0.018951 -0.412125 12.80492 0.71072 8.73610 0.227276 0.277504 0.042108 16.69436 2.51904 9.36126 -0.153311 -0.013723 0.045817 -0.31264 0.46924 10.75554 0.037185 -0.110768 0.007355 -0.56788 13.55132 7.27904 0.074657 -0.322940 0.002460 1.73514 14.63761 10.46453 -0.049650 0.210559 -0.152492 3.39389 15.66315 8.81775 0.073100 0.109661 0.125090 6.05894 15.28349 2.97912 0.066532 -0.071100 0.133253 6.36817 14.19648 5.13842 0.255703 -0.019636 0.044184 2.67646 12.08059 4.61088 0.001941 -0.126461 -0.123851 2.35317 13.18042 2.38013 -0.021122 -0.114011 0.021825 15.44570 12.93767 9.26753 -0.083599 0.039935 0.027854 14.83273 13.94693 7.94363 -0.165000 -0.114721 0.153033 14.11387 14.09333 9.55573 0.133613 -0.217788 -0.045056 0.55141 16.80345 11.98920 0.094382 -0.061147 0.144977 0.75446 15.05961 11.90187 0.029715 -0.012117 0.383644 0.52553 15.86137 13.47908 -0.123226 -0.047806 -0.138668 8.64004 15.20557 11.71727 0.053470 0.024054 0.058295 3.93491 14.75836 10.13969 0.260719 0.157063 0.006691 4.92675 12.94971 11.27219 -0.003719 0.160870 0.052136 6.75412 10.78222 14.90225 0.185543 0.157267 -0.128433 5.73869 14.42997 14.32083 -0.123453 0.117790 -0.101044 6.90986 15.15681 16.44786 0.144925 0.210444 -0.098186 7.50941 10.77339 0.98543 0.155367 0.045207 -0.167403 9.39994 14.56783 0.64592 -0.003409 0.209203 -0.018784 8.37453 11.52383 5.57904 -0.109218 -0.000630 -0.024970 7.92850 11.02190 3.22075 0.078630 -0.111144 -0.054927 9.55985 14.89859 2.24024 0.143819 0.062821 -0.079236 9.98348 15.35944 4.58174 -0.018858 0.017282 -0.004491 6.02459 11.14180 8.08293 0.156104 -0.117117 0.034481 8.37861 11.45036 7.48736 0.205790 -0.117538 -0.168516 7.49338 15.45431 6.50180 -0.160620 -0.072408 0.057715 5.03422 15.12329 6.93749 0.025564 -0.212460 -0.101612 0.92199 14.62822 5.59001 -0.247507 -0.073344 0.284278 2.47593 11.37147 7.02349 0.070581 -0.250910 -0.162321 1.04234 10.49765 5.24745 -0.040445 0.045106 0.004899 0.92371 9.07699 1.82287 0.087436 -0.121458 0.070251 16.82676 10.12417 3.66719 -0.035023 -0.075528 0.070767 -0.01983 13.93674 1.73011 0.065039 -0.038187 0.039789 1.27053 12.89200 -0.14062 -0.032231 -0.099320 -0.014151 2.92236 0.35874 6.38073 0.173516 -0.186160 -0.239331 3.34835 15.98050 5.58415 -0.144848 0.058895 -0.499701 4.03127 16.39287 7.10857 -0.077559 0.350094 0.326105 2.83272 11.77463 9.37613 0.068147 -0.021764 -0.054213 1.35592 12.67420 9.76056 0.307674 -0.090531 -0.100846 2.90352 13.14807 10.46004 0.178068 -0.067295 0.051616 6.40716 3.93454 8.27694 0.111434 0.033622 -0.064120 5.62660 2.22577 10.85861 0.221737 -0.093579 -0.016081 0.30449 4.46199 16.56423 -0.004482 0.197579 0.061250 15.94360 7.04771 3.14098 0.306115 -0.070176 -0.079028 0.31539 12.18705 13.95711 0.105371 0.014858 0.096587 8.92631 16.63630 9.32999 0.184099 -0.093604 -0.011351 14.31738 11.37607 12.07393 -0.034651 0.069456 -0.126480 16.60372 7.57505 10.76555 -1.052048 0.675856 0.015810 13.46173 5.50716 6.14330 -0.006891 0.013487 0.043833 4.57505 4.97114 4.05749 -0.024369 0.065685 -0.093574 8.13200 2.98190 15.53612 0.263944 0.277763 -0.245902 10.67978 -0.05758 0.83347 -0.737999 -0.584199 -0.486304 14.82634 15.52118 2.03104 0.144948 0.054836 0.029058 16.34879 8.60484 0.17347 -0.062767 0.003720 0.081550 6.42126 15.09480 1.07321 0.982355 0.036854 0.259309 1.82511 15.08834 0.78534 -3.493615 -0.452452 1.035545 1.54019 16.57575 10.04610 -0.195942 -0.357528 -0.111453 4.81606 0.03632 2.87658 0.204973 -0.105360 0.048890 3.31636 12.03037 16.04152 0.144446 0.615962 0.039821 1.81257 7.99961 0.58161 0.307137 0.818436 -0.865411 14.44195 3.05567 8.63551 0.205687 -0.005477 0.276104 4.75675 12.35037 6.12921 0.073228 -0.175304 -0.155463 8.00897 1.33130 11.59530 -0.231973 -0.190169 -0.037075 3.92209 0.59806 9.61751 -0.070544 0.383412 -0.103582 9.30958 13.81511 6.55838 -0.113296 0.087018 -0.139428 16.65064 12.73419 4.00729 -0.180157 0.118167 -0.261040 9.95932 6.56228 15.17255 0.122252 0.000415 0.194641 11.94831 5.69740 13.16230 0.263590 -0.169976 -0.232971 12.34212 10.36827 5.70181 -0.068956 0.003538 0.048799 11.03979 11.14828 7.32570 0.062672 -0.045146 0.102873 15.09790 5.94707 12.49348 0.325576 0.060711 -0.113391 14.85306 2.63034 11.90862 -0.009350 -0.016948 -0.027186 4.80323 14.50399 12.53789 0.151573 -0.130184 -0.104680 6.65335 1.55826 13.73356 -0.356188 -0.103260 -0.231564 4.37449 7.85405 11.34024 -0.073116 -0.055696 0.003164 5.81008 9.44424 12.18186 -0.051062 -0.139966 0.017402 6.22828 11.66273 12.37143 0.186383 0.091315 0.071205 8.42407 11.89458 12.29746 -0.068811 0.193706 -0.171122 14.72561 16.87463 15.10370 0.310587 -0.123343 -0.097748 16.87916 5.74831 1.36016 0.197620 -0.152463 -0.221576 13.27070 17.06754 6.36514 -0.064787 0.040954 -0.002606 15.43548 9.27544 11.92795 -0.098301 -0.008808 -0.094801 12.73502 11.33056 16.21455 0.027290 -0.018826 0.066961 9.10317 1.35787 -0.21762 0.353837 0.166726 0.224790 11.71152 15.70084 11.87245 0.314010 -0.014033 -0.153819 4.10791 14.84036 1.26714 0.025915 -0.035678 0.323748 10.09865 5.38601 10.93120 -0.070933 0.010096 0.084165 2.11772 10.28557 17.06815 0.066592 -0.155148 -0.101947 8.60964 12.62954 1.15983 0.097975 -0.028248 0.021141 5.80600 1.22173 10.89541 0.095702 0.011876 -0.044999 ----------------------------------------------------------------------------------- total drift: -0.005393 0.021652 -0.040982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3209.1137563083 eV energy without entropy= -3208.9959780584 energy(sigma->0) = -3209.07449689 d Force = 0.8298210E+00[ 0.106E+00, 0.155E+01] d Energy = 0.8381558E+00-0.833E-02 d Force = 0.2377686E+03[ 0.235E+03, 0.241E+03] d Ewald = 0.2377853E+03-0.167E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.838156 1 .order -0.829821 -1.553166 -0.106476 (g-gl).g = 0.448E+01 g.g = 0.477E+01 gl.gl = 0.539E+01 g(Force) = 0.477E+01 g(Stress)= 0.000E+00 ortho = 0.122E+00 gamma = 0.83094 trial = 0.31904 opt step = 0.34169 (harmonic = 0.34253) maximal distance =0.04943989 next E = -3209.117538 (d E = -0.84194) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) :-0.1333295E-02 (-0.1505182E+00) number of electron 1496.0000175 magnetization augmentation part 61.3149329 magnetization free energy = -0.320911508528E+04 energy without entropy= -0.320899876743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.3924885E-02 (-0.3941704E-02) number of electron 1496.0000176 magnetization augmentation part 61.3110069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3088 0.3088 free energy = -0.320911901016E+04 energy without entropy= -0.320899654281E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.1539985E-03 (-0.1105057E-02) number of electron 1496.0000175 magnetization augmentation part 61.3304389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3510 0.6057 0.0962 free energy = -0.320911916416E+04 energy without entropy= -0.320901110439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.5546350E-03 (-0.5861169E-03) number of electron 1496.0000176 magnetization augmentation part 61.3002764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4054 0.9518 0.1913 0.0730 free energy = -0.320911860953E+04 energy without entropy= -0.320899158689E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 5) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.6456852E-03 (-0.4409922E-03) number of electron 1496.0000175 magnetization augmentation part 61.3198891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4345 1.1522 0.3666 0.1510 0.0682 free energy = -0.320911796384E+04 energy without entropy= -0.320900507286E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 6) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.2541876E-03 (-0.3821445E-03) number of electron 1496.0000175 magnetization augmentation part 61.3180907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5888 1.6976 0.8312 0.2124 0.1347 0.0684 free energy = -0.320911770965E+04 energy without entropy= -0.320900249646E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.1004659E-03 (-0.3740806E-03) number of electron 1496.0000176 magnetization augmentation part 61.3148248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6246 2.1527 0.9389 0.2693 0.0685 0.1326 0.1855 free energy = -0.320911781012E+04 energy without entropy= -0.320899748636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 8) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2626690E-03 (-0.1307677E-03) number of electron 1496.0000175 magnetization augmentation part 61.3130737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6153 2.2413 0.9189 0.5111 0.0685 0.2532 0.1325 0.1813 free energy = -0.320911754745E+04 energy without entropy= -0.320899819169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1666788E-04 (-0.2737528E-04) number of electron 1496.0000175 magnetization augmentation part 61.3139687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 2.3083 0.8589 0.8589 0.2629 0.0685 0.1324 0.1839 0.1632 free energy = -0.320911756412E+04 energy without entropy= -0.320899996620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 10) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) : 0.2841998E-04 (-0.1144999E-04) number of electron 1496.0000175 magnetization augmentation part 61.3151298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 2.3345 0.9727 0.9727 0.4186 0.2606 0.0685 0.1849 0.1323 0.1555 free energy = -0.320911753570E+04 energy without entropy= -0.320899989836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 11) --------------------------------------- eigenvalue-minimisations : 1314 total energy-change (2. order) :-0.2625093E-05 (-0.3212364E-05) number of electron 1496.0000175 magnetization augmentation part 61.3151298 magnetization free energy = -0.320911753832E+04 energy without entropy= -0.320899971805E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3589 2 -54.2539 3 -54.5710 4 -53.8958 5 -53.7790 6 -54.2439 7 -56.8281 8 -56.5991 9 -55.8918 10 -54.0339 11 -55.5334 12 -54.0016 13 -53.7268 14 -53.6750 15 -53.9793 16 -54.8856 17 -54.5937 18 -55.3199 19 -54.3231 20 -54.2216 21 -54.2149 22 -54.1215 23 -55.7124 24 -55.7006 25 -54.0209 26 -54.0156 27 -53.9983 28 -54.0537 29 -54.2558 30 -54.7027 31 -54.3814 32 -54.0356 33 -54.7850 34 -54.4736 35 -56.0060 36 -55.3825 37 -54.1274 38 -53.9323 39 -53.8993 40 -53.7989 41 -53.8927 42 -53.5617 43 -53.8103 44 -55.0246 45 -55.0049 46 -54.8749 47 -54.7747 48 -54.6505 49 -55.0478 50 -57.1405 51 -57.1062 52 -57.8962 53 -54.2447 54 -53.8990 55 -54.1198 56 -53.7772 57 -53.5558 58 -53.9731 59 -54.7169 60 -54.6247 61 -55.4144 62 -54.3411 63 -54.1259 64 -54.4026 65 -54.2038 66 -55.5697 67 -55.2615 68 -53.8547 69 -53.8816 70 -53.8889 71 -53.8703 72 -54.0083 73 -54.1536 74 -53.6347 75 -53.0226 76 -53.1627 77 -53.0319 78 -55.0567 79 -55.1350 80 -53.6564 81 -53.5985 82 -53.8108 83 -53.5993 84 -53.3208 85 -53.4643 86 -54.7935 87 -54.3760 88 -54.1497 89 -53.4614 90 -54.5031 91 -54.0178 92 -54.1937 93 -56.4915 94 -56.7864 95 -56.2686 96 -54.7515 97 -54.1016 98 -53.9770 99 -54.2273 100 -54.6233 101 -54.2796 102 -54.5157 103 -55.0387 104 -55.3540 105 -54.2705 106 -54.0249 107 -54.3812 108 -54.1860 109 -55.6208 110 -55.5509 111 -54.1842 112 -54.5729 113 -53.9497 114 -53.9760 115 -54.3654 116 -54.2020 117 -53.8101 118 -54.0936 119 -53.4280 120 -54.1494 121 -54.4181 122 -54.6211 123 -53.2967 124 -53.5779 125 -53.4270 126 -53.7853 127 -53.1837 128 -53.1413 129 -55.1304 130 -54.9013 131 -54.6838 132 -54.5561 133 -54.7355 134 -54.7946 135 -54.9409 136 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12.07774 4.60985 -0.001000 -0.125207 -0.123257 2.35334 13.18025 2.38064 -0.022519 -0.114640 0.017431 15.44600 12.93782 9.26687 -0.081242 0.034873 0.031121 14.83311 13.94716 7.94399 -0.168898 -0.114810 0.144605 14.11394 14.09262 9.55582 0.131720 -0.213839 -0.043471 0.55015 16.80284 11.98960 0.110449 -0.027319 0.130134 0.75457 15.05963 11.90327 0.027823 -0.000688 0.387054 0.52881 15.86242 13.48038 -0.138094 -0.045739 -0.153808 8.64020 15.20582 11.71754 0.042948 0.023412 0.052157 3.93430 14.75890 10.14000 0.262788 0.154683 0.008138 4.92756 12.94948 11.27243 -0.004997 0.166430 0.054043 6.75573 10.78288 14.90065 0.187616 0.164009 -0.125448 5.73939 14.43068 14.32073 -0.140278 0.123071 -0.103510 6.90968 15.15813 16.44754 0.147113 0.206635 -0.098617 7.51112 10.77307 0.98501 0.154911 0.047547 -0.170450 9.40077 14.56776 0.64559 -0.003792 0.210351 -0.018683 8.37435 11.52445 5.57888 -0.109040 -0.003315 -0.022310 7.92977 11.02155 3.22066 0.082553 -0.102906 -0.053112 9.56121 14.89835 2.23987 0.143558 0.061332 -0.077601 9.98349 15.35972 4.58123 -0.016842 0.019498 -0.002785 6.02618 11.14091 8.08453 0.159385 -0.108149 0.031935 8.37996 11.45113 7.48713 0.209236 -0.119780 -0.168371 7.49236 15.45404 6.50164 -0.163081 -0.066252 0.052923 5.03348 15.12238 6.93733 0.036702 -0.228298 -0.094232 0.92099 14.62958 5.59050 -0.242242 -0.078335 0.291245 2.47490 11.37008 7.02406 0.087944 -0.260991 -0.152858 1.04259 10.49794 5.24680 -0.039320 0.034217 0.003417 0.92435 9.07623 1.82402 0.089020 -0.132500 0.067930 16.82706 10.12385 3.66814 -0.035350 -0.075455 0.070688 -0.02035 13.93577 1.72991 0.065303 -0.039591 0.040996 1.27005 12.89072 -0.14055 -0.032610 -0.099492 -0.015056 2.92110 0.35813 6.37885 0.169771 -0.150091 -0.242747 3.34910 15.98000 5.58395 -0.145708 0.060466 -0.507640 4.03192 16.39325 7.10728 -0.092983 0.360292 0.316804 2.83415 11.77366 9.37537 0.066300 -0.013335 -0.055020 1.35660 12.67341 9.75857 0.321335 -0.091273 -0.099006 2.90382 13.14700 10.46008 0.177622 -0.067963 0.049519 6.40843 3.93472 8.27493 0.109000 0.035381 -0.064532 5.62777 2.22593 10.85865 0.228029 -0.101246 -0.011612 0.30483 4.46292 16.56326 0.022674 0.179211 0.049938 15.94450 7.04628 3.14135 0.313594 -0.047575 -0.046435 0.31678 12.18751 13.95762 0.101307 0.018202 0.100071 8.92600 16.63596 9.32983 0.185060 -0.096356 -0.009606 14.31739 11.37572 12.07368 -0.047222 0.111371 -0.103195 16.60382 7.57564 10.76506 -0.985261 0.613633 0.012024 13.46159 5.50729 6.14421 -0.007391 0.011019 0.043773 4.57502 4.97113 4.05682 -0.036397 0.063092 -0.102096 8.13081 2.98327 15.53565 0.305193 0.267674 -0.232030 10.67431 -0.05678 0.83435 -0.688659 -0.618208 -0.428835 14.82619 15.52106 2.03000 0.148374 0.063097 0.035605 16.34834 8.60492 0.17284 -0.061792 0.002243 0.086656 6.41971 15.09599 1.07303 1.135961 0.002606 0.312374 1.82644 15.08817 0.78368 -3.927867 -0.504839 1.156021 1.54045 16.57609 10.04610 -0.191411 -0.376876 -0.119813 4.81609 0.03686 2.87759 0.210773 -0.104751 0.045590 3.31519 12.02897 16.04208 0.163229 0.681948 0.033813 1.81218 7.99753 0.58363 0.359469 0.949119 -1.003128 14.44180 3.05701 8.63592 0.212226 -0.027256 0.287695 4.75796 12.34829 6.12864 0.080935 -0.162158 -0.150112 8.01059 1.33103 11.59552 -0.371374 -0.284813 -0.087405 3.92286 0.59878 9.61806 -0.122090 0.406111 -0.138675 9.30950 13.81595 6.55831 -0.117047 0.090752 -0.149018 16.65019 12.73369 4.00732 -0.180284 0.118529 -0.256015 9.95833 6.56381 15.17492 0.125889 -0.004059 0.195090 11.94885 5.69772 13.16252 0.247825 -0.169139 -0.236260 12.34090 10.36824 5.70166 -0.068812 0.004616 0.049365 11.03960 11.14831 7.32638 0.062009 -0.044301 0.101591 15.09786 5.94669 12.49299 0.320700 0.063580 -0.114671 14.85318 2.63046 11.90906 -0.002892 -0.019806 -0.020884 4.80401 14.50401 12.53827 0.149121 -0.129169 -0.104607 6.65422 1.56015 13.73345 -0.361314 -0.120785 -0.227039 4.37404 7.85280 11.34022 -0.071962 -0.054945 0.007354 5.80896 9.44354 12.18155 -0.051185 -0.140657 0.018036 6.22965 11.66272 12.37103 0.177612 0.082721 0.073686 8.42510 11.89558 12.29830 -0.073575 0.198737 -0.175136 14.72616 16.87463 15.10334 0.313198 -0.133251 -0.089794 16.87919 5.74884 1.35969 0.223737 -0.165413 -0.226232 13.26996 17.06766 6.36545 -0.061526 0.041567 -0.003534 15.43583 9.27545 11.92739 -0.101605 -0.004965 -0.093179 12.73403 11.33058 16.21466 0.021712 -0.007232 0.060550 9.10183 1.35851 -0.21852 0.401403 0.171632 0.210752 11.71159 15.70094 11.87214 0.306655 -0.007544 -0.152847 4.10687 14.84191 1.26750 0.046446 -0.055763 0.356681 10.09883 5.38596 10.93195 -0.070910 0.010128 0.084774 2.11713 10.28446 17.06887 0.085461 -0.163218 -0.127962 8.61092 12.62961 1.15949 0.086569 -0.047359 0.019328 5.80655 1.22157 10.89633 0.059883 0.030192 -0.060118 ----------------------------------------------------------------------------------- total drift: -0.009682 -0.000761 -0.029366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3209.1175383243 eV energy without entropy= -3208.9997180462 energy(sigma->0) = -3209.07826490 d Force = 0.3747707E-02[-0.614E-04, 0.756E-02] d Energy = 0.3782016E-02-0.343E-04 d Force = 0.1665838E+02[ 0.166E+02, 0.167E+02] d Ewald = 0.1665839E+02-0.805E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1128862E+00 (-0.2676572E+02) number of electron 1496.0000060 magnetization augmentation part 61.2832259 magnetization free energy = -0.320923042194E+04 energy without entropy= -0.320914656927E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.6731292E+00 (-0.8013680E+00) number of electron 1496.0000063 magnetization augmentation part 61.3086777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4291 0.4291 free energy = -0.320990355117E+04 energy without entropy= -0.320980986598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.3742343E-01 (-0.1444216E+00) number of electron 1496.0000062 magnetization augmentation part 61.2968779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5286 0.8625 0.1947 free energy = -0.320986612774E+04 energy without entropy= -0.320982549370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.8306396E-01 (-0.5274608E-01) number of electron 1496.0000063 magnetization augmentation part 61.2739366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5033 0.9868 0.3381 0.1849 free energy = -0.320978306378E+04 energy without entropy= -0.320973055203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 5) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.3758092E-01 (-0.9340773E-01) number of electron 1496.0000060 magnetization augmentation part 61.2964557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 1.4308 0.7946 0.2013 0.1490 free energy = -0.320974548286E+04 energy without entropy= -0.320965565885E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 6) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.9344660E-02 (-0.4854367E-01) number of electron 1496.0000065 magnetization augmentation part 61.2494853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 1.9496 0.9224 0.2488 0.1901 0.1424 free energy = -0.320975482752E+04 energy without entropy= -0.320961948612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 7) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2159287E-01 (-0.3680091E-01) number of electron 1496.0000062 magnetization augmentation part 61.2983758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6896 2.1917 0.9513 0.4101 0.2578 0.1804 0.1459 free energy = -0.320973323465E+04 energy without entropy= -0.320957763991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.7779159E-02 (-0.5159063E-02) number of electron 1496.0000062 magnetization augmentation part 61.2964211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6379 2.2150 0.9445 0.3482 0.3482 0.2761 0.1460 0.1871 free energy = -0.320972545549E+04 energy without entropy= -0.320958499745E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 9) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.6121261E-02 (-0.2362718E-02) number of electron 1496.0000061 magnetization augmentation part 61.3045591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6318 2.2376 0.9168 0.5502 0.5502 0.2833 0.1990 0.1458 0.1713 free energy = -0.320971933423E+04 energy without entropy= -0.320961429437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 10) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.9339260E-02 (-0.1196355E-02) number of electron 1496.0000062 magnetization augmentation part 61.2829099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 2.3019 0.8477 0.8477 0.3859 0.3859 0.2639 0.1460 0.1788 0.2080 free energy = -0.320970999497E+04 energy without entropy= -0.320960158872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 11) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.9744465E-03 (-0.1148664E-02) number of electron 1496.0000063 magnetization augmentation part 61.2564845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 2.3239 0.9755 0.9755 0.3342 0.3342 0.3392 0.2559 0.1460 0.1937 0.1763 free energy = -0.320971096942E+04 energy without entropy= -0.320957702445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 12) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.9893750E-03 (-0.1405931E-02) number of electron 1496.0000062 magnetization augmentation part 61.2981798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6173 2.3327 1.1033 1.1033 0.4896 0.3913 0.3913 0.2721 0.2238 0.1843 0.1459 0.1530 free energy = -0.320970998004E+04 energy without entropy= -0.320960703672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 13) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.1344999E-02 (-0.1979556E-03) number of electron 1496.0000062 magnetization augmentation part 61.3009263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6052 2.3349 1.1489 1.1489 0.6415 0.3202 0.3202 0.3314 0.2585 0.2585 0.1460 0.1879 0.1654 free energy = -0.320971132504E+04 energy without entropy= -0.320960867005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 14) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) : 0.1965458E-02 (-0.1389669E-03) number of electron 1496.0000062 magnetization augmentation part 61.2947510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 2.3783 1.2349 1.2349 0.9180 0.6624 0.3080 0.3080 0.3625 0.2630 0.2061 0.1837 0.1460 0.1584 free energy = -0.320970935958E+04 energy without entropy= -0.320960380606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 15) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.3688308E-03 (-0.9256757E-04) number of electron 1496.0000062 magnetization augmentation part 61.2880086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 2.4270 1.2527 1.2527 1.1045 0.7258 0.3754 0.3107 0.3107 0.2630 0.2134 0.1460 0.1858 0.1858 0.1591 free energy = -0.320970899075E+04 energy without entropy= -0.320959860253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 16) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.3270360E-04 (-0.5526040E-04) number of electron 1496.0000062 magnetization augmentation part 61.2874349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.4877 1.4809 1.2092 0.9611 0.9611 0.6414 0.3103 0.3103 0.3725 0.2641 0.2107 0.1459 0.1589 0.1850 0.1762 free energy = -0.320970895805E+04 energy without entropy= -0.320959742041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 17) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.4923152E-04 (-0.1267942E-04) number of electron 1496.0000062 magnetization augmentation part 61.2837652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 2.5004 1.7365 1.1061 1.1061 1.0676 0.7528 0.4620 0.3123 0.3123 0.3643 0.2636 0.2098 0.1459 0.1586 0.1853 0.1758 free energy = -0.320970890882E+04 energy without entropy= -0.320959469557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 18) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.2837551E-04 (-0.2410880E-05) number of electron 1496.0000062 magnetization augmentation part 61.2826389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 2.4988 1.7892 1.4002 1.4002 1.0255 0.7973 0.7973 0.4614 0.3116 0.3116 0.3701 0.2639 0.2099 0.1459 0.1587 0.1852 0.1759 free energy = -0.320970893719E+04 energy without entropy= -0.320959389881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 19) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.1404047E-04 (-0.2601949E-05) number of electron 1496.0000062 magnetization augmentation part 61.2845340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7396 2.6252 1.9720 1.3719 1.1815 1.0907 1.0907 0.6923 0.6923 0.4647 0.3115 0.3115 0.3689 0.2638 0.2099 0.1459 0.1587 0.1852 0.1759 free energy = -0.320970895123E+04 energy without entropy= -0.320959518955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 20) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) : 0.6847826E-05 (-0.1405408E-05) number of electron 1496.0000062 magnetization augmentation part 61.2845340 magnetization free energy = -0.320970894438E+04 energy without entropy= -0.320959422973E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3350 2 -54.2356 3 -54.5559 4 -53.8760 5 -53.7668 6 -54.2377 7 -56.8253 8 -56.6306 9 -55.9072 10 -54.0196 11 -55.5279 12 -53.9955 13 -53.7236 14 -53.6708 15 -53.9755 16 -54.8926 17 -54.5813 18 -55.2948 19 -54.2796 20 -54.1756 21 -54.1914 22 -54.1004 23 -55.6842 24 -55.7000 25 -54.0178 26 -54.0220 27 -54.0006 28 -54.0698 29 -54.2664 30 -54.7105 31 -54.3784 32 -54.0475 33 -54.7998 34 -54.4920 35 -56.0202 36 -55.3818 37 -54.1255 38 -53.9302 39 -53.9026 40 -53.8027 41 -53.9076 42 -53.5841 43 -53.8128 44 -54.9301 45 -54.9297 46 -54.8206 47 -54.7177 48 -54.5943 49 -54.9929 50 -57.0720 51 -57.1414 52 -57.8755 53 -54.2403 54 -53.8968 55 -54.1211 56 -53.7733 57 -53.5586 58 -53.9753 59 -54.7203 60 -54.6267 61 -55.4154 62 -54.3408 63 -54.1262 64 -54.4051 65 -54.2057 66 -55.5688 67 -55.2577 68 -53.8534 69 -53.8757 70 -53.8838 71 -53.8677 72 -54.0050 73 -54.1584 74 -53.6441 75 -53.0254 76 -53.1722 77 -53.0407 78 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9.71604 3.74341 12.29901 -0.004854 -0.069204 0.002556 14.11245 5.51697 8.64051 -0.035738 0.110094 0.085705 12.14050 6.72933 9.63019 -0.100172 0.115424 0.153651 10.67863 2.93777 11.05432 -0.013940 0.003168 0.059877 12.65933 1.82799 10.24581 0.070996 -0.014023 0.101460 13.68002 15.76927 9.30073 -0.141469 0.072614 -0.360048 12.79610 0.73998 8.74264 0.379333 0.161503 0.058260 16.69268 2.53208 9.37562 -0.108579 -0.068958 0.016496 -0.32863 0.44430 10.74630 0.117240 -0.007101 -0.028193 -0.55293 13.55285 7.27283 -0.105809 -0.414550 -0.092871 1.73388 14.62848 10.47109 -0.072206 0.307053 -0.277487 3.39825 15.68498 8.82197 0.043288 -0.049351 0.105982 6.05870 15.28017 2.98796 0.079019 -0.035240 0.098420 6.38992 14.16192 5.12467 0.125936 -0.016907 -0.069445 2.70096 12.04052 4.59523 -0.034350 -0.118465 -0.100305 2.35518 13.17637 2.38722 -0.012534 -0.081003 -0.038515 15.44844 12.94018 9.25920 -0.028977 -0.028263 0.071228 14.83525 13.94826 7.95065 -0.212190 -0.107180 -0.012918 14.11686 14.08058 9.55633 0.050111 -0.129607 0.020633 0.53628 16.79484 11.99655 0.292153 0.360177 -0.080116 0.75636 15.05988 11.92656 0.103854 -0.042880 0.277611 0.56711 15.87463 13.49397 -0.331524 -0.033265 -0.349642 8.64276 15.20923 11.72172 -0.127105 0.026910 -0.047269 3.93084 14.76795 10.14394 0.110351 0.086449 0.000227 4.93740 12.94923 11.27619 -0.059451 0.151551 0.059505 6.77846 10.79357 14.87885 0.181702 0.120738 -0.119388 5.74578 14.44138 14.31790 -0.186366 0.141161 -0.104026 6.90976 15.17770 16.44203 0.051145 0.271046 0.074696 7.53474 10.76975 0.97716 0.124572 -0.003976 -0.153758 9.41089 14.57018 0.64118 -0.083941 0.078389 -0.050870 8.37048 11.53212 5.57651 -0.085706 0.003073 -0.043622 7.94669 11.01560 3.21871 0.155564 0.044643 -0.021014 9.58031 14.89631 2.23410 0.134000 0.008827 -0.019410 9.98329 15.36348 4.57494 0.000096 0.019405 0.004187 6.04830 11.12827 8.10473 0.216284 0.027774 0.010114 8.39995 11.45885 7.48167 0.172984 -0.039119 -0.157864 7.47717 15.44969 6.50049 -0.155005 0.055018 -0.053060 5.02490 15.10759 6.93384 -0.005500 -0.222105 -0.106202 0.90487 14.64518 5.60106 -0.188844 -0.140884 0.221926 2.46356 11.34890 7.02870 0.128997 -0.218308 -0.084237 1.04499 10.50199 5.23889 -0.017198 -0.051992 0.029556 0.93363 9.06488 1.83933 0.046461 -0.052394 0.086762 16.83026 10.11865 3.68088 -0.044109 -0.097069 0.079980 -0.02572 13.92320 1.72807 0.095638 -0.090239 0.040491 1.26372 12.87330 -0.13993 -0.046850 -0.144071 0.069327 2.90832 0.34824 6.35180 0.131314 0.256421 -0.280046 3.35613 15.97474 5.57355 -0.146730 0.068756 -0.480567 4.03843 16.40359 7.09640 -0.156935 0.437574 0.222855 2.85288 11.76144 9.36509 0.015662 0.130433 -0.078013 1.36991 12.66225 9.73241 0.291595 -0.109674 -0.053746 2.91023 13.13281 10.46142 0.080275 -0.127697 -0.159273 6.42583 3.93750 8.24902 0.111988 0.024392 -0.072222 5.64568 2.22633 10.85897 0.250623 -0.118374 0.020552 0.30937 4.47726 16.55202 0.061293 0.212248 0.031292 15.96052 7.02785 3.14515 0.400340 0.335859 0.565895 0.33542 12.19341 13.96547 0.088536 0.030700 0.112682 8.92506 16.63029 9.32761 0.058799 -0.144240 -0.019233 14.31679 11.37313 12.06902 -0.177162 0.567696 0.184506 16.58973 7.59260 10.75917 2.045674 -2.145891 -0.099586 13.45969 5.50906 6.15612 -0.014650 -0.024812 0.046343 4.57405 4.97199 4.04698 -0.080173 0.047624 -0.175624 8.12083 3.00436 15.52624 0.477801 0.216938 -0.122688 10.59604 -0.05648 0.83854 0.626772 -0.443853 0.995676 14.82665 15.52049 2.01768 0.087262 0.123627 0.048252 16.34183 8.60598 0.16650 -0.019824 -0.013447 0.006614 6.41832 15.11072 1.07573 -0.158938 0.211279 -0.064563 1.78160 15.07813 0.78119 1.803279 0.210252 -0.407073 1.54064 16.57439 10.04419 -0.137773 -0.374704 -0.222365 4.81976 0.04179 2.89076 0.234769 -0.103824 0.036001 3.30334 12.02225 16.04948 -0.016039 -0.212297 0.061963 1.81302 7.98666 0.59290 0.178378 0.526507 -0.575628 14.44331 3.07318 8.64545 0.261605 -0.218360 0.357936 4.77411 12.31996 6.11934 0.179055 -0.059536 -0.132755 8.02472 1.32324 11.59682 -1.500445 -1.030975 -0.515784 3.93042 0.61398 9.62268 -0.122220 0.411368 -0.120666 9.30660 13.82781 6.55505 -0.140046 0.162409 -0.135061 16.64182 12.72942 4.00369 -0.079461 0.040950 0.056509 9.94816 6.58259 15.20715 0.165269 -0.041060 0.201108 11.95937 5.69903 13.16159 -0.133554 -0.062036 -0.360285 12.32472 10.36792 5.70064 -0.069959 0.007773 0.038825 11.03826 11.14805 7.33629 0.026049 -0.026861 0.088969 15.10235 5.94299 12.48523 0.181323 0.121947 -0.001285 14.85465 2.63170 11.91410 0.051143 -0.039153 0.104974 4.81593 14.50220 12.54137 0.060322 -0.053021 -0.034583 6.65939 1.58157 13.72866 -0.410097 -0.183850 -0.227806 4.36739 7.83660 11.34021 -0.063657 -0.043811 0.034583 5.79436 9.43264 12.17805 -0.038750 -0.068076 -0.012590 6.24935 11.66382 12.36714 -0.024462 -0.131401 0.061713 8.43669 11.91103 12.30600 -0.028724 0.185846 -0.230976 14.73782 16.87255 15.09752 0.055944 -0.191972 0.011247 16.88310 5.75278 1.35034 0.377184 -0.182845 -0.150746 13.25987 17.06988 6.36929 0.023764 0.003425 -0.023084 15.43853 9.27544 11.91904 -0.034862 0.033372 0.141236 12.72216 11.33073 16.21700 -0.104737 0.064926 -0.167941 9.09155 1.36900 -0.22638 0.310155 0.325068 0.117296 11.71723 15.70204 11.86595 0.014045 0.086083 -0.062809 4.09480 14.86010 1.27756 0.169925 0.095754 0.008652 10.10005 5.38560 10.94247 0.028518 -0.008982 0.038739 2.11108 10.26817 17.07581 0.095360 -0.207033 -0.101700 8.62804 12.62975 1.15566 -0.045446 -0.274571 -0.062241 5.81427 1.22003 10.90684 -0.333340 0.190782 -0.227646 ----------------------------------------------------------------------------------- total drift: -0.075318 -0.038042 -0.047445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3209.7089443842 eV energy without entropy= -3209.5942297348 energy(sigma->0) = -3209.67070617 d Force = 0.6056621E+00[-0.962E-01, 0.131E+01] d Energy = 0.5914061E+00 0.143E-01 d Force = 0.2325974E+03[ 0.230E+03, 0.235E+03] d Ewald = 0.2325801E+03 0.173E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.591406 1 .order -0.605662 -1.307536 0.096211 (g-gl).g = 0.412E+01 g.g = 0.404E+01 gl.gl = 0.477E+01 g(Force) = 0.404E+01 g(Stress)= 0.000E+00 ortho =-0.271E-02 gamma = 0.86401 trial = 0.32357 opt step = 0.30007 (harmonic = 0.30140) maximal distance =0.03551415 next E = -3209.712444 (d E = -0.59491) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1119399E-02 (-0.1414168E+00) number of electron 1496.0000070 magnetization augmentation part 61.2853181 magnetization free energy = -0.320971007063E+04 energy without entropy= -0.320959331919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.3373808E-02 (-0.3671108E-02) number of electron 1496.0000069 magnetization augmentation part 61.2869643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4136 0.4136 free energy = -0.320971344444E+04 energy without entropy= -0.320960491070E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.8038268E-04 (-0.9998364E-03) number of electron 1496.0000070 magnetization augmentation part 61.2761259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4054 0.6911 0.1196 free energy = -0.320971352482E+04 energy without entropy= -0.320958940398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.4237541E-03 (-0.5798526E-03) number of electron 1496.0000069 magnetization augmentation part 61.3010656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4056 0.9505 0.1890 0.0773 free energy = -0.320971394858E+04 energy without entropy= -0.320960616649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 5) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1387348E-02 (-0.3880445E-03) number of electron 1496.0000069 magnetization augmentation part 61.2824858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4653 1.1816 0.4527 0.1520 0.0751 free energy = -0.320971256123E+04 energy without entropy= -0.320959474667E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 6) --------------------------------------- eigenvalue-minimisations : 2502 total energy-change (2. order) :-0.8735996E-04 (-0.2040705E-03) number of electron 1496.0000069 magnetization augmentation part 61.2874230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5940 1.6944 0.8431 0.2192 0.1387 0.0742 free energy = -0.320971264859E+04 energy without entropy= -0.320960154947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 7) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.6001428E-04 (-0.3352722E-03) number of electron 1496.0000069 magnetization augmentation part 61.2855497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6162 2.0984 0.9421 0.2755 0.0742 0.1344 0.1729 free energy = -0.320971270860E+04 energy without entropy= -0.320959846198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.2552424E-03 (-0.1986612E-03) number of electron 1496.0000069 magnetization augmentation part 61.2843093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5938 2.2068 0.9370 0.4020 0.2411 0.0742 0.1330 0.1627 free energy = -0.320971245336E+04 energy without entropy= -0.320959650955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 9) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.5938738E-05 (-0.4145217E-04) number of electron 1496.0000069 magnetization augmentation part 61.2851597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5883 2.2945 0.8433 0.7503 0.2736 0.0742 0.1861 0.1523 0.1321 free energy = -0.320971244742E+04 energy without entropy= -0.320959733505E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 10) --------------------------------------- eigenvalue-minimisations : 1854 total energy-change (2. order) : 0.1616566E-04 (-0.8676203E-05) number of electron 1496.0000069 magnetization augmentation part 61.2851750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.3464 0.9343 0.9343 0.3939 0.2608 0.0742 0.1830 0.1318 0.1497 free energy = -0.320971243126E+04 energy without entropy= -0.320959771811E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 11) --------------------------------------- eigenvalue-minimisations : 1260 total energy-change (2. order) : 0.3101726E-05 (-0.1886507E-05) number of electron 1496.0000069 magnetization augmentation part 61.2851750 magnetization free energy = -0.320971242815E+04 energy without entropy= -0.320959747898E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3371 2 -54.2372 3 -54.5571 4 -53.8777 5 -53.7680 6 -54.2381 7 -56.8260 8 -56.6288 9 -55.9062 10 -54.0199 11 -55.5279 12 -53.9956 13 -53.7233 14 -53.6702 15 -53.9753 16 -54.8917 17 -54.5816 18 -55.2964 19 -54.2827 20 -54.1789 21 -54.1929 22 -54.1018 23 -55.6862 24 -55.7000 25 -54.0179 26 -54.0215 27 -54.0003 28 -54.0686 29 -54.2656 30 -54.7102 31 -54.3784 32 -54.0465 33 -54.7983 34 -54.4903 35 -56.0187 36 -55.3813 37 -54.1252 38 -53.9299 39 -53.9018 40 -53.8019 41 -53.9066 42 -53.5822 43 -53.8121 44 -54.9364 45 -54.9344 46 -54.8240 47 -54.7214 48 -54.5977 49 -54.9963 50 -57.0765 51 -57.1379 52 -57.8766 53 -54.2402 54 -53.8966 55 -54.1207 56 -53.7732 57 -53.5581 58 -53.9748 59 -54.7198 60 -54.6263 61 -55.4151 62 -54.3406 63 -54.1259 64 -54.4047 65 -54.2053 66 -55.5686 67 -55.2576 68 -53.8531 69 -53.8757 70 -53.8837 71 -53.8675 72 -54.0048 73 -54.1576 74 -53.6429 75 -53.0249 76 -53.1710 77 -53.0397 78 -55.0643 79 -55.1463 80 -53.6679 81 -53.6068 82 -53.8238 83 -53.6073 84 -53.3138 85 -53.4634 86 -54.7930 87 -54.4133 88 -54.1797 89 -53.4841 90 -54.5255 91 -54.0411 92 -54.2057 93 -56.5101 94 -56.8664 95 -56.2602 96 -54.7530 97 -54.0929 98 -53.9692 99 -54.2168 100 -54.6196 101 -54.2700 102 -54.5051 103 -55.0182 104 -55.3520 105 -54.2698 106 -54.0213 107 -54.3872 108 -54.2004 109 -55.6201 110 -55.5608 111 -54.2013 112 -54.5841 113 -53.9653 114 -53.9901 115 -54.3828 116 -54.2097 117 -53.8165 118 -54.0745 119 -53.4336 120 -54.1575 121 -54.4101 122 -54.6104 123 -53.2882 124 -53.5517 125 -53.4267 126 -53.7827 127 -53.1872 128 -53.1498 129 -55.1023 130 -54.9608 131 -54.7221 132 -54.5761 133 -54.7662 134 -54.8150 135 -54.9540 136 -56.9891 137 -57.1796 138 -56.2686 139 -54.6595 140 -54.4763 141 -54.3243 142 -54.6647 143 -53.8931 144 -54.1792 145 -54.9839 146 -54.6450 147 -55.0721 148 -53.8985 149 -53.8510 150 -53.7811 151 -53.5858 152 -53.9706 153 -55.5581 154 -54.0912 155 -54.0384 156 -54.0140 157 -53.8458 158 -54.3059 159 -54.1768 160 -53.7730 161 -53.1987 162 -53.3721 163 -53.1943 164 -55.2274 165 -55.5976 166 -54.1971 167 -54.0772 168 -54.2845 169 -54.4169 170 -53.0383 171 -53.3522 172 -55.4222 173 -54.4166 174 -54.5230 175 -54.3627 176 -54.2476 177 -54.2595 178 -54.4600 179 -56.7993 180 -56.5728 181 -57.2929 182 -53.6371 183 -53.4814 184 -53.4597 185 -53.2783 186 -53.2149 187 -53.3127 188 -54.0727 189 -53.8780 190 -54.8503 191 -54.1036 192 -53.8645 193 -53.9148 194 -53.8145 195 -55.2684 196 -55.3703 197 -54.3313 198 -54.1038 199 -54.0135 200 -54.4384 201 -54.6614 202 -54.5054 203 -54.6749 204 -54.3749 205 -55.2381 206 -53.7135 207 -54.2601 208 -55.7911 209 -54.3102 210 -54.1381 211 -54.1578 212 -54.1444 213 -53.4556 214 -53.4409 215 -55.2982 216 -53.4593 217 -54.7072 218 -54.9451 219 -54.3098 220 -55.8397 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15.44827 12.94001 9.25976 -0.032838 -0.023508 0.068310 14.83509 13.94818 7.95017 -0.208969 -0.107724 -0.001304 14.11664 14.08145 9.55630 0.056010 -0.135625 0.015984 0.53729 16.79542 11.99605 0.278979 0.331184 -0.064189 0.75623 15.05986 11.92487 0.098447 -0.039753 0.285509 0.56432 15.87374 13.49298 -0.317236 -0.034112 -0.335321 8.64257 15.20898 11.72142 -0.114760 0.026739 -0.040054 3.93110 14.76729 10.14366 0.121526 0.091316 0.000717 4.93669 12.94924 11.27591 -0.055570 0.152589 0.059121 6.77681 10.79279 14.88043 0.181949 0.123394 -0.120033 5.74532 14.44061 14.31810 -0.183041 0.139864 -0.104035 6.90975 15.17628 16.44243 0.058298 0.266229 0.061895 7.53303 10.76999 0.97773 0.126750 -0.000400 -0.154841 9.41016 14.57000 0.64150 -0.078088 0.087922 -0.048610 8.37076 11.53156 5.57668 -0.087422 0.002501 -0.041897 7.94546 11.01603 3.21885 0.150425 0.033997 -0.023306 9.57892 14.89646 2.23452 0.134863 0.012631 -0.023628 9.98331 15.36321 4.57540 -0.001090 0.019439 0.003667 6.04669 11.12919 8.10327 0.212124 0.017700 0.011805 8.39850 11.45829 7.48206 0.175699 -0.044996 -0.158639 7.47827 15.45001 6.50057 -0.155638 0.046106 -0.045128 5.02552 15.10866 6.93410 -0.002494 -0.222461 -0.105305 0.90604 14.64405 5.60029 -0.193100 -0.136406 0.226146 2.46438 11.35043 7.02836 0.126157 -0.221697 -0.088972 1.04481 10.50170 5.23947 -0.018666 -0.045944 0.027657 0.93296 9.06570 1.83822 0.049600 -0.058286 0.085505 16.83002 10.11903 3.67996 -0.043480 -0.095485 0.079256 -0.02533 13.92412 1.72820 0.093344 -0.086628 0.040531 1.26418 12.87457 -0.13997 -0.045882 -0.140876 0.063151 2.90924 0.34896 6.35376 0.134760 0.226424 -0.276999 3.35562 15.97512 5.57431 -0.146715 0.068078 -0.482652 4.03795 16.40284 7.09719 -0.152264 0.431946 0.229713 2.85152 11.76233 9.36584 0.019558 0.119593 -0.076281 1.36894 12.66306 9.73431 0.293513 -0.108295 -0.057081 2.90976 13.13384 10.46132 0.087245 -0.123494 -0.143972 6.42456 3.93730 8.25090 0.111769 0.025423 -0.071755 5.64438 2.22630 10.85895 0.249063 -0.116785 0.018073 0.30904 4.47621 16.55284 0.059065 0.209645 0.032827 15.95935 7.02919 3.14487 0.394252 0.306856 0.519684 0.33407 12.19298 13.96490 0.088609 0.029156 0.113057 8.92513 16.63071 9.32777 0.067271 -0.140715 -0.017997 14.31683 11.37332 12.06935 -0.167846 0.533986 0.164153 16.59076 7.59137 10.75959 1.786319 -1.908196 -0.089705 13.45983 5.50893 6.15525 -0.014018 -0.022306 0.046439 4.57412 4.97193 4.04769 -0.077418 0.048692 -0.170738 8.12155 3.00283 15.52692 0.465291 0.220780 -0.130736 10.60173 -0.05650 0.83824 0.531542 -0.450758 0.902839 14.82661 15.52054 2.01857 0.091515 0.119067 0.047390 16.34231 8.60590 0.16696 -0.022871 -0.012483 0.012400 6.41842 15.10965 1.07553 -0.071874 0.198098 -0.039656 1.78486 15.07886 0.78137 1.489795 0.166867 -0.323850 1.54063 16.57451 10.04433 -0.141722 -0.374688 -0.214948 4.81950 0.04143 2.88980 0.232551 -0.103571 0.036943 3.30421 12.02273 16.04894 -0.003837 -0.149730 0.060518 1.81296 7.98745 0.59222 0.191967 0.557969 -0.607231 14.44320 3.07200 8.64475 0.258218 -0.204626 0.353056 4.77294 12.32201 6.12002 0.171952 -0.066872 -0.134868 8.02370 1.32380 11.59673 -1.425543 -0.982477 -0.487862 3.92987 0.61288 9.62235 -0.121555 0.410693 -0.121844 9.30681 13.82695 6.55529 -0.138352 0.157365 -0.136627 16.64242 12.72973 4.00396 -0.087029 0.046236 0.033762 9.94890 6.58122 15.20481 0.163131 -0.039180 0.200003 11.95861 5.69893 13.16165 -0.105202 -0.070289 -0.350583 12.32590 10.36794 5.70071 -0.070305 0.007620 0.039081 11.03835 11.14807 7.33557 0.028413 -0.027943 0.089661 15.10202 5.94326 12.48579 0.191199 0.117626 -0.009264 14.85454 2.63161 11.91373 0.047015 -0.037537 0.096930 4.81506 14.50233 12.54115 0.066577 -0.058397 -0.039809 6.65901 1.58001 13.72901 -0.406811 -0.178141 -0.226781 4.36788 7.83777 11.34021 -0.064514 -0.044617 0.032329 5.79542 9.43344 12.17831 -0.039753 -0.072939 -0.011173 6.24792 11.66374 12.36743 -0.009607 -0.115720 0.062740 8.43584 11.90991 12.30544 -0.032007 0.186502 -0.227194 14.73697 16.87270 15.09794 0.074160 -0.187506 0.003765 16.88282 5.75250 1.35102 0.366303 -0.181792 -0.156196 13.26061 17.06972 6.36902 0.017696 0.006326 -0.021871 15.43834 9.27544 11.91964 -0.038954 0.029437 0.122507 12.72302 11.33072 16.21683 -0.095911 0.059500 -0.151906 9.09230 1.36824 -0.22581 0.316293 0.313220 0.124283 11.71682 15.70196 11.86640 0.035933 0.078682 -0.070155 4.09568 14.85878 1.27683 0.157884 0.086842 0.031096 10.09996 5.38562 10.94170 0.021242 -0.007636 0.042032 2.11152 10.26935 17.07531 0.094606 -0.204387 -0.103475 8.62679 12.62974 1.15594 -0.035457 -0.257856 -0.056222 5.81371 1.22014 10.90607 -0.303283 0.177178 -0.214529 ----------------------------------------------------------------------------------- total drift: -0.060005 -0.034818 -0.049979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3209.7124281539 eV energy without entropy= -3209.5974789811 energy(sigma->0) = -3209.67411176 d Force = 0.3455755E-02[-0.777E-04, 0.699E-02] d Energy = 0.3483770E-02-0.280E-04 d Force =-0.1671787E+02[-0.167E+02,-0.167E+02] d Ewald =-0.1671787E+02-0.517E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3205703E+00 (-0.1730022E+02) number of electron 1496.0000011 magnetization augmentation part 61.2672293 magnetization free energy = -0.321003300157E+04 energy without entropy= -0.320994755112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.4647010E+00 (-0.4880902E+00) number of electron 1496.0000010 magnetization augmentation part 61.2823514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3206 0.3206 free energy = -0.321049770260E+04 energy without entropy= -0.321037747747E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.1137795E+00 (-0.1497408E+00) number of electron 1496.0000011 magnetization augmentation part 61.2594374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5402 0.9031 0.1774 free energy = -0.321038392314E+04 energy without entropy= -0.321031487034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1868450E-01 (-0.5847045E-01) number of electron 1496.0000011 magnetization augmentation part 61.2985200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 1.0178 0.1736 0.3663 free energy = -0.321036523865E+04 energy without entropy= -0.321030115684E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 5) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.3075637E-01 (-0.3233413E-01) number of electron 1496.0000011 magnetization augmentation part 61.2369798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7902 1.8877 0.9119 0.2033 0.1579 free energy = -0.321033448228E+04 energy without entropy= -0.321021215509E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 6) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.8914923E-02 (-0.1750174E-01) number of electron 1496.0000012 magnetization augmentation part 61.2757925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7444 2.1075 0.9459 0.3031 0.2074 0.1583 free energy = -0.321034339720E+04 energy without entropy= -0.321020901675E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 7) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.1448119E-01 (-0.1539172E-01) number of electron 1496.0000010 magnetization augmentation part 61.2840819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 2.1523 0.9440 0.3166 0.1680 0.2017 0.2017 free energy = -0.321032891601E+04 energy without entropy= -0.321023493608E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 8) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.5988090E-02 (-0.5725442E-02) number of electron 1496.0000011 magnetization augmentation part 61.2582575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 2.2735 0.8660 0.7485 0.2341 0.2083 0.1656 0.1430 free energy = -0.321032292792E+04 energy without entropy= -0.321021317071E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 9) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1045634E-02 (-0.2059104E-02) number of electron 1496.0000011 magnetization augmentation part 61.2729897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6383 2.2995 0.8538 0.8538 0.3854 0.2096 0.2096 0.1627 0.1319 free energy = -0.321032188229E+04 energy without entropy= -0.321022089945E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 10) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1170598E-02 (-0.6669479E-03) number of electron 1496.0000011 magnetization augmentation part 61.2582300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 2.3252 0.9796 0.9796 0.6307 0.3356 0.2083 0.1725 0.1625 0.1290 free energy = -0.321032071169E+04 energy without entropy= -0.321021134640E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 11) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.4020658E-03 (-0.2578787E-03) number of electron 1496.0000011 magnetization augmentation part 61.2681153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6517 2.3447 1.1492 1.1492 0.6954 0.3198 0.2077 0.2077 0.1606 0.1538 0.1290 free energy = -0.321032111375E+04 energy without entropy= -0.321022151437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 12) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.4103687E-03 (-0.1743217E-03) number of electron 1496.0000011 magnetization augmentation part 61.2587303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 2.3545 1.2065 1.2065 0.7058 0.3962 0.2724 0.2108 0.1792 0.1630 0.1340 0.1188 free energy = -0.321032070339E+04 energy without entropy= -0.321021476665E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 13) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.2641669E-03 (-0.9260975E-04) number of electron 1496.0000011 magnetization augmentation part 61.2652089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 2.3856 1.4467 1.1411 0.7293 0.7293 0.3579 0.2447 0.2077 0.1791 0.1626 0.1326 0.1189 free energy = -0.321032043922E+04 energy without entropy= -0.321021727519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.7426660E-04 (-0.3866644E-04) number of electron 1496.0000011 magnetization augmentation part 61.2618101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 2.4133 1.5723 0.9788 0.9788 0.8089 0.3597 0.2644 0.2120 0.1902 0.1812 0.1632 0.1327 0.1172 free energy = -0.321032051348E+04 energy without entropy= -0.321021361054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 15) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) : 0.6170757E-04 (-0.1729165E-04) number of electron 1496.0000011 magnetization augmentation part 61.2626872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 2.4818 1.4344 1.2182 1.2182 0.7781 0.6566 0.3643 0.2602 0.2075 0.1813 0.1813 0.1631 0.1327 0.1178 free energy = -0.321032045178E+04 energy without entropy= -0.321021478700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 16) --------------------------------------- eigenvalue-minimisations : 1674 total energy-change (2. order) :-0.1222969E-04 (-0.7754994E-05) number of electron 1496.0000011 magnetization augmentation part 61.2652728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 2.5610 1.7848 1.1653 1.1653 0.8369 0.8369 0.4854 0.3668 0.2599 0.2077 0.1629 0.1819 0.1819 0.1327 0.1178 free energy = -0.321032046401E+04 energy without entropy= -0.321021632227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 17) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.7834460E-06 (-0.2050264E-05) number of electron 1496.0000011 magnetization augmentation part 61.2652728 magnetization free energy = -0.321032046479E+04 energy without entropy= -0.321021557800E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3561 2 -54.2577 3 -54.5816 4 -53.8851 5 -53.7651 6 -54.2484 7 -56.8044 8 -56.6562 9 -55.9386 10 -54.0255 11 -55.5384 12 -53.9950 13 -53.7284 14 -53.6832 15 -53.9748 16 -54.8982 17 -54.5814 18 -55.2952 19 -54.2708 20 -54.1642 21 -54.1881 22 -54.1017 23 -55.6814 24 -55.7092 25 -54.0132 26 -54.0267 27 -54.0095 28 -54.0768 29 -54.2719 30 -54.7226 31 -54.3738 32 -54.0436 33 -54.8063 34 -54.4857 35 -55.9721 36 -55.3780 37 -54.1217 38 -53.9291 39 -53.9105 40 -53.8124 41 -53.9107 42 -53.6013 43 -53.8122 44 -55.0447 45 -55.0284 46 -54.8920 47 -54.7953 48 -54.6671 49 -55.0701 50 -57.1458 51 -57.1450 52 -57.9167 53 -54.2607 54 -53.9169 55 -54.1319 56 -53.7857 57 -53.5725 58 -53.9840 59 -54.7280 60 -54.6355 61 -55.4224 62 -54.3466 63 -54.1315 64 -54.4122 65 -54.2146 66 -55.5773 67 -55.2698 68 -53.8653 69 -53.8841 70 -53.8956 71 -53.8802 72 -54.0147 73 -54.1672 74 -53.6498 75 -53.0321 76 -53.1778 77 -53.0430 78 -55.0692 79 -55.1593 80 -53.6749 81 -53.6115 82 -53.8278 83 -53.6127 84 -53.3125 85 -53.4660 86 -54.8031 87 -54.4367 88 -54.1869 89 -53.4938 90 -54.5347 91 -54.0504 92 -54.2148 93 -56.5396 94 -56.8857 95 -56.2710 96 -54.7729 97 -54.1054 98 -53.9785 99 -54.2270 100 -54.6340 101 -54.2770 102 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15.05943 11.94668 0.229554 -0.257628 0.090529 0.58809 15.88235 13.49799 -0.398442 -0.049124 -0.282252 8.64272 15.21194 11.72393 -0.141590 0.045287 -0.052204 3.93038 14.77546 10.14662 0.053868 0.018902 -0.008227 4.94320 12.95140 11.27963 -0.144248 0.036487 0.032107 6.79661 10.80269 14.86228 0.150931 -0.025620 -0.126282 5.74728 14.45077 14.31438 -0.052757 0.113114 -0.062018 6.91070 15.19501 16.43927 0.020584 0.261899 0.137383 7.55265 10.76751 0.96948 0.092265 -0.071101 -0.116451 9.41653 14.57317 0.63745 -0.083974 0.056500 -0.029728 8.36652 11.53733 5.57427 -0.049740 0.052899 -0.109061 7.96043 11.01210 3.21704 0.154794 0.051799 -0.025970 9.59528 14.89513 2.22983 0.130414 -0.019156 0.004114 9.98314 15.36632 4.57075 0.023932 0.045399 0.008231 6.06650 11.12001 8.11856 0.228562 0.057090 -0.004539 8.41616 11.46336 7.47553 0.096327 0.060054 -0.134228 7.46451 15.44747 6.49902 -0.134531 0.100701 -0.107885 5.01907 15.09418 6.92987 -0.172425 -0.073897 -0.209654 0.89102 14.65361 5.61166 -0.168525 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11.37959 12.06839 0.088992 -0.435329 -0.408849 16.60770 7.57470 10.75381 -0.847451 0.542227 0.014405 13.45819 5.50992 6.16488 -0.014418 -0.019176 0.044633 4.57220 4.97333 4.03771 0.015109 0.046022 -0.158689 8.12125 3.02201 15.51787 0.153596 0.292582 -0.177422 10.55136 -0.06321 0.85526 0.833876 0.182144 0.625324 14.82836 15.52195 2.01008 -0.024360 0.009797 -0.067595 16.33709 8.60650 0.16241 0.013597 -0.024836 -0.078921 6.41627 15.12371 1.07694 -0.851172 0.327189 -0.262268 1.77424 15.07391 0.77452 1.857487 0.240718 -0.400269 1.53860 16.56748 10.03960 -0.122007 -0.151359 -0.155981 4.82582 0.04352 2.90022 0.059016 -0.031187 0.146516 3.29528 12.01540 16.05541 -0.107611 -0.608938 0.081446 1.81654 7.98791 0.58981 -0.566485 -1.318055 1.314350 14.44830 3.08095 8.65731 0.212430 -0.134481 0.284306 4.78766 12.29979 6.11099 0.269057 -0.097738 -0.026640 8.01234 1.30286 11.59020 0.315888 0.136175 0.067199 3.93366 0.63057 9.62393 0.415959 0.067480 0.257778 9.30252 13.83823 6.55076 -0.125430 0.187936 -0.020804 16.63482 12.72724 4.00177 0.002582 -0.047392 0.211062 9.94379 6.59466 15.23200 0.200559 -0.056275 0.197868 11.96487 5.69883 13.15556 -0.314990 0.044158 -0.435544 12.31272 10.36782 5.70055 -0.053094 -0.008117 0.051209 11.03779 11.14744 7.34436 0.024701 -0.027911 0.094059 15.10832 5.94231 12.47985 0.061718 0.164177 0.196759 14.85637 2.63196 11.91899 0.069450 -0.050426 0.166512 4.82501 14.50008 12.54285 -0.025097 0.013872 0.014036 6.65662 1.59329 13.72193 -0.367173 -0.062265 -0.241117 4.36191 7.82497 11.34069 -0.061203 -0.041443 0.025791 5.78389 9.42416 12.17552 -0.029049 0.005666 -0.058024 6.26251 11.66279 12.36549 -0.103393 -0.230767 0.058446 8.44402 11.92433 12.30770 0.074232 0.129649 -0.245122 14.74683 16.86826 15.09364 -0.088983 -0.079116 0.059931 16.89138 5.75265 1.34162 0.005163 -0.028565 -0.050785 13.25333 17.07148 6.37155 -0.006352 -0.025793 -0.016068 15.43976 9.27588 11.91528 -0.112026 -0.016529 -0.074816 12.71266 11.33174 16.21624 -0.100117 -0.036006 -0.167969 9.08948 1.38090 -0.22977 -0.412983 0.376155 0.234867 11.72159 15.70399 11.86070 -0.048682 0.005985 -0.003842 4.08907 14.87372 1.28482 0.033392 0.080503 -0.091570 10.10120 5.38523 10.95022 -0.007949 0.015932 0.048221 2.10845 10.25402 17.07891 -0.116359 -0.043218 0.226890 8.63905 12.62588 1.15221 0.029073 -0.083216 -0.129275 5.81482 1.22171 10.91063 0.125352 -0.213080 -0.063364 ----------------------------------------------------------------------------------- total drift: -0.049291 -0.006043 -0.041914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3210.3204647904 eV energy without entropy= -3210.2155779997 energy(sigma->0) = -3210.28550253 d Force = 0.6087967E+00[ 0.191E+00, 0.103E+01] d Energy = 0.6080366E+00 0.760E-03 d Force = 0.1909813E+03[ 0.190E+03, 0.192E+03] d Ewald = 0.1909849E+03-0.362E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.608037 1 .order -0.608797 -1.026607 -0.190987 (g-gl).g = 0.307E+01 g.g = 0.322E+01 gl.gl = 0.404E+01 g(Force) = 0.322E+01 g(Stress)= 0.000E+00 ortho = 0.330E-02 gamma = 0.75901 trial = 0.31887 opt step = 0.39175 (harmonic = 0.39175) maximal distance =0.03339968 next E = -3210.343050 (d E = -0.63062) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7362661E-02 (-0.9042565E+00) number of electron 1496.0000011 magnetization augmentation part 61.2600960 magnetization free energy = -0.321032782667E+04 energy without entropy= -0.321022715610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.2495042E-01 (-0.2509983E-01) number of electron 1496.0000011 magnetization augmentation part 61.2693940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2868 0.2868 free energy = -0.321035277708E+04 energy without entropy= -0.321023752453E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.4577055E-02 (-0.5949540E-02) number of electron 1496.0000011 magnetization augmentation part 61.2243995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2977 0.5008 0.0945 free energy = -0.321034820003E+04 energy without entropy= -0.321022537310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.2183186E-02 (-0.4117907E-02) number of electron 1496.0000010 magnetization augmentation part 61.2826455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4095 0.9742 0.1751 0.0791 free energy = -0.321035038321E+04 energy without entropy= -0.321026600922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) : 0.6649417E-02 (-0.2227317E-02) number of electron 1496.0000011 magnetization augmentation part 61.2711692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4667 1.1532 0.4658 0.1635 0.0842 free energy = -0.321034373380E+04 energy without entropy= -0.321024871702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 6) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.5240631E-03 (-0.2081122E-02) number of electron 1496.0000011 magnetization augmentation part 61.2672561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.9498 0.9108 0.0836 0.1898 0.1477 free energy = -0.321034425786E+04 energy without entropy= -0.321024035822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 7) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1362527E-02 (-0.1301761E-02) number of electron 1496.0000011 magnetization augmentation part 61.2506678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 2.1647 0.9381 0.4194 0.0833 0.1899 0.1461 free energy = -0.321034289533E+04 energy without entropy= -0.321023002165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 8) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.2043762E-03 (-0.3337909E-03) number of electron 1496.0000011 magnetization augmentation part 61.2523082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6425 2.2671 0.8803 0.6911 0.0834 0.1460 0.1878 0.2418 free energy = -0.321034269096E+04 energy without entropy= -0.321023361149E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 9) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2501621E-03 (-0.1651285E-03) number of electron 1496.0000011 magnetization augmentation part 61.2569489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6319 2.3290 0.8983 0.8983 0.3278 0.0834 0.1458 0.1914 0.1810 free energy = -0.321034244080E+04 energy without entropy= -0.321023514366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 10) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.3223163E-04 (-0.5022462E-04) number of electron 1496.0000011 magnetization augmentation part 61.2610073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6135 2.3408 0.9455 0.9455 0.4280 0.0834 0.2697 0.1459 0.1907 0.1717 free energy = -0.321034240856E+04 energy without entropy= -0.321023760308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 11) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.9127776E-05 (-0.1351790E-04) number of electron 1496.0000011 magnetization augmentation part 61.2610908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 2.3450 1.0493 1.0493 0.6109 0.3200 0.0834 0.1938 0.1833 0.1457 0.1433 free energy = -0.321034241769E+04 energy without entropy= -0.321023835737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 12) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) : 0.1525597E-04 (-0.1053284E-04) number of electron 1496.0000011 magnetization augmentation part 61.2600854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6277 2.3385 1.2267 1.2267 0.7240 0.3810 0.2772 0.0834 0.1907 0.1774 0.1458 0.1329 free energy = -0.321034240244E+04 energy without entropy= -0.321023789154E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 13) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) : 0.6360977E-05 (-0.2876391E-05) number of electron 1496.0000011 magnetization augmentation part 61.2600854 magnetization free energy = -0.321034239607E+04 energy without entropy= -0.321023699309E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3600 2 -54.2620 3 -54.5863 4 -53.8862 5 -53.7635 6 -54.2508 7 -56.7995 8 -56.6623 9 -55.9456 10 -54.0282 11 -55.5418 12 -53.9966 13 -53.7310 14 -53.6884 15 -53.9764 16 -54.9012 17 -54.5831 18 -55.2956 19 -54.2688 20 -54.1614 21 -54.1873 22 -54.1016 23 -55.6807 24 -55.7127 25 -54.0132 26 -54.0294 27 -54.0114 28 -54.0791 29 -54.2747 30 -54.7285 31 -54.3743 32 -54.0442 33 -54.8097 34 -54.4861 35 -55.9628 36 -55.3785 37 -54.1223 38 -53.9303 39 -53.9137 40 -53.8160 41 -53.9130 42 -53.6072 43 -53.8134 44 -55.0546 45 -55.0363 46 -54.8977 47 -54.8009 48 -54.6723 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-0.040738 0.064479 -0.124739 7.96385 11.01120 3.21663 0.155720 0.055900 -0.026549 9.59902 14.89483 2.22876 0.129321 -0.026514 0.010486 9.98311 15.36704 4.56969 0.029541 0.051258 0.009121 6.07103 11.11791 8.12206 0.232281 0.066971 -0.008560 8.42019 11.46452 7.47404 0.077919 0.083902 -0.128247 7.46137 15.44689 6.49866 -0.130024 0.113325 -0.122559 5.01759 15.09087 6.92891 -0.212260 -0.038593 -0.234494 0.88759 14.65580 5.61426 -0.162598 -0.174341 0.009265 2.45635 11.32678 7.03095 -0.059618 0.031412 -0.119352 1.04666 10.50455 5.23272 -0.030173 0.093610 0.139297 0.94243 9.05417 1.85390 -0.013874 0.079617 0.130508 16.83214 10.11245 3.69317 -0.065461 -0.128547 0.114355 -0.02850 13.91093 1.72728 0.104426 -0.094815 0.038974 1.25750 12.85591 -0.13821 -0.049231 -0.190178 0.113734 2.90004 0.34416 6.32367 0.244438 -0.098016 -0.187804 3.35930 15.97158 5.55564 -0.121641 -0.002534 -0.338154 4.04106 16.42051 7.09153 0.064301 0.385058 0.279680 2.86909 11.75336 9.35495 -0.011347 0.173713 -0.105173 1.38672 12.65075 9.70920 0.068276 -0.138263 0.017079 2.91730 13.11846 10.45983 0.005319 -0.149719 -0.322291 6.44266 3.94033 8.22574 0.141368 -0.015391 -0.078900 5.66555 2.22446 10.85958 0.078927 0.124770 -0.051976 0.31432 4.49335 16.54313 -0.414936 0.639128 0.225890 15.98152 7.01805 3.15819 0.126431 -0.233190 -0.285586 0.35288 12.19895 13.97425 0.080674 0.040616 0.141943 8.92553 16.62284 9.32539 -0.080323 -0.123609 -0.045716 14.31311 11.38103 12.06817 0.143469 -0.628609 -0.523762 16.61157 7.57089 10.75249 -1.320102 0.986878 0.031553 13.45781 5.51014 6.16708 -0.014744 -0.019312 0.044082 4.57176 4.97365 4.03542 0.036432 0.044331 -0.155787 8.12118 3.02639 15.51580 0.081377 0.310385 -0.189213 10.53985 -0.06474 0.85915 0.925022 0.320021 0.572249 14.82876 15.52227 2.00814 -0.049741 -0.013605 -0.093193 16.33589 8.60663 0.16137 0.022587 -0.028440 -0.097633 6.41578 15.12692 1.07726 -1.017466 0.353172 -0.309075 1.77181 15.07278 0.77296 1.939196 0.258808 -0.416609 1.53813 16.56587 10.03852 -0.116845 -0.100133 -0.141484 4.82727 0.04400 2.90260 0.017950 -0.014387 0.172211 3.29324 12.01373 16.05689 -0.129712 -0.710297 0.085961 1.81736 7.98801 0.58926 -0.768721 -1.828280 1.830449 14.44947 3.08299 8.66018 0.202363 -0.120748 0.268724 4.79103 12.29472 6.10892 0.293589 -0.102263 0.003249 8.00975 1.29807 11.58870 0.787374 0.434863 0.218701 3.93453 0.63461 9.62429 0.529866 -0.010401 0.339296 9.30153 13.84081 6.54972 -0.123565 0.195173 0.006615 16.63308 12.72667 4.00127 0.022871 -0.068541 0.250930 9.94263 6.59773 15.23821 0.206880 -0.059926 0.196658 11.96630 5.69880 13.15417 -0.364949 0.070119 -0.456112 12.30971 10.36780 5.70051 -0.049350 -0.010513 0.053003 11.03766 11.14730 7.34636 0.021340 -0.026534 0.093692 15.10976 5.94209 12.47849 0.032198 0.174092 0.244177 14.85679 2.63204 11.92019 0.073226 -0.052838 0.184629 4.82728 14.49957 12.54324 -0.047050 0.030781 0.026588 6.65607 1.59633 13.72032 -0.357516 -0.035329 -0.245010 4.36055 7.82204 11.34080 -0.060896 -0.040528 0.024413 5.78125 9.42204 12.17488 -0.025482 0.025173 -0.068454 6.26585 11.66257 12.36504 -0.125891 -0.256518 0.058006 8.44588 11.92763 12.30821 0.098872 0.116982 -0.248794 14.74909 16.86724 15.09266 -0.127553 -0.054033 0.072007 16.89334 5.75269 1.33947 -0.077242 0.006812 -0.024047 13.25167 17.07188 6.37213 -0.011455 -0.032461 -0.015174 15.44008 9.27598 11.91428 -0.128140 -0.023181 -0.115535 12.71030 11.33198 16.21611 -0.101166 -0.057964 -0.171560 9.08883 1.38380 -0.23068 -0.589730 0.392992 0.256681 11.72268 15.70446 11.85939 -0.067592 -0.011033 0.011081 4.08757 14.87713 1.28665 0.002989 0.077766 -0.120390 10.10148 5.38514 10.95217 -0.015549 0.021610 0.049386 2.10775 10.25052 17.07973 -0.163557 -0.003427 0.301513 8.64186 12.62499 1.15136 0.043050 -0.042520 -0.146385 5.81508 1.22207 10.91167 0.216218 -0.299177 -0.030301 ----------------------------------------------------------------------------------- total drift: -0.028776 -0.000657 -0.035439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3210.3423960746 eV energy without entropy= -3210.2369930901 energy(sigma->0) = -3210.30726175 d Force = 0.2180558E-01[-0.401E-04, 0.437E-01] d Energy = 0.2193128E-01-0.126E-03 d Force = 0.4329409E+02[ 0.432E+02, 0.434E+02] d Ewald = 0.4329416E+02-0.646E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3086495E+00 (-0.1544379E+02) number of electron 1495.9999970 magnetization augmentation part 61.2766008 magnetization free energy = -0.321065105194E+04 energy without entropy= -0.321054828278E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.3049259E+00 (-0.3724335E+00) number of electron 1495.9999968 magnetization augmentation part 61.2946074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7968 0.7968 free energy = -0.321095597784E+04 energy without entropy= -0.321083999157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 2511 total energy-change (2. order) :-0.5456710E-01 (-0.6378597E-01) number of electron 1495.9999970 magnetization augmentation part 61.2400234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5920 0.9703 0.2137 free energy = -0.321101054493E+04 energy without entropy= -0.321091383107E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.6690210E-01 (-0.9310386E-01) number of electron 1495.9999968 magnetization augmentation part 61.3030674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6407 1.1411 0.5863 0.1945 free energy = -0.321094364284E+04 energy without entropy= -0.321081691776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 5) --------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) :-0.6502488E-02 (-0.3525518E-01) number of electron 1495.9999969 magnetization augmentation part 61.2829726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 1.4385 0.8619 0.1994 0.1994 free energy = -0.321095014532E+04 energy without entropy= -0.321080768226E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1653712E-01 (-0.1502644E-01) number of electron 1495.9999968 magnetization augmentation part 61.2584306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.1417 0.9744 0.2434 0.2434 0.1605 free energy = -0.321093360820E+04 energy without entropy= -0.321082016936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 7) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.2827696E-03 (-0.2002938E-01) number of electron 1495.9999968 magnetization augmentation part 61.2918196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 2.2142 0.9611 0.4026 0.2100 0.2100 0.1548 free energy = -0.321093389097E+04 energy without entropy= -0.321080320402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 8) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3188900E-02 (-0.2285690E-02) number of electron 1495.9999969 magnetization augmentation part 61.2898871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 2.3077 0.9417 0.9417 0.2231 0.2231 0.1755 0.1479 free energy = -0.321093070207E+04 energy without entropy= -0.321079906729E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 9) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.4792992E-02 (-0.3259087E-03) number of electron 1495.9999969 magnetization augmentation part 61.2948340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.3160 0.9687 0.9687 0.2378 0.2378 0.2494 0.1757 0.1419 free energy = -0.321092590908E+04 energy without entropy= -0.321081188292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 10) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.3031364E-02 (-0.4188225E-03) number of electron 1495.9999968 magnetization augmentation part 61.2960891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 2.3080 0.9705 0.9705 0.4651 0.2463 0.2463 0.1784 0.1420 0.1261 free energy = -0.321092287772E+04 energy without entropy= -0.321081779115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 11) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3422121E-02 (-0.2057957E-03) number of electron 1495.9999968 magnetization augmentation part 61.2931742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5784 2.3077 0.9611 0.9611 0.3298 0.3298 0.2140 0.1866 0.1866 0.1695 0.1376 free energy = -0.321091945560E+04 energy without entropy= -0.321082020386E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 12) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.2454251E-03 (-0.1680770E-04) number of electron 1495.9999968 magnetization augmentation part 61.2921933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6088 2.3166 0.9673 0.9673 0.5595 0.5595 0.3973 0.2355 0.2355 0.1788 0.1469 0.1330 free energy = -0.321091921017E+04 energy without entropy= -0.321081953666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 13) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) : 0.3488296E-03 (-0.2196700E-04) number of electron 1495.9999968 magnetization augmentation part 61.2911050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 2.3281 1.1060 1.1060 1.0129 1.0129 0.6327 0.2337 0.2337 0.2603 0.1789 0.1477 0.1333 free energy = -0.321091886134E+04 energy without entropy= -0.321081987017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 14) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1331037E-02 (-0.1936369E-03) number of electron 1495.9999968 magnetization augmentation part 61.2828648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 2.3380 1.2329 1.2329 1.0822 1.0822 0.7310 0.3028 0.2349 0.2349 0.2156 0.1789 0.1478 0.1333 free energy = -0.321091753030E+04 energy without entropy= -0.321081582069E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 15) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.6762022E-03 (-0.3449257E-03) number of electron 1495.9999969 magnetization augmentation part 61.2642542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.3442 1.2126 1.2126 0.9705 0.9705 0.7065 0.5488 0.2657 0.2315 0.2315 0.1332 0.1475 0.1787 0.2020 free energy = -0.321091820651E+04 energy without entropy= -0.321079911078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 16) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.9006309E-03 (-0.8805655E-04) number of electron 1495.9999969 magnetization augmentation part 61.2556324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 2.3556 1.2222 1.2222 0.8838 0.8838 0.6134 0.6134 0.5830 0.2331 0.2331 0.2638 0.1333 0.1477 0.1791 0.1826 free energy = -0.321091910714E+04 energy without entropy= -0.321079378032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 17) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.2015780E-02 (-0.5080385E-03) number of electron 1495.9999969 magnetization augmentation part 61.2809802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6770 2.3956 1.2948 1.2948 0.9092 0.9092 0.7572 0.6916 0.6916 0.5167 0.2330 0.2330 0.2625 0.1333 0.1477 0.1789 0.1824 free energy = -0.321091709136E+04 energy without entropy= -0.321080894354E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 18) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3620305E-03 (-0.2165682E-04) number of electron 1495.9999968 magnetization augmentation part 61.2828681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 2.4590 1.5104 0.9047 0.9047 1.1236 0.9073 0.9073 0.6305 0.6305 0.5350 0.2331 0.2331 0.2618 0.1333 0.1477 0.1789 0.1824 free energy = -0.321091745339E+04 energy without entropy= -0.321081181406E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 19) --------------------------------------- eigenvalue-minimisations : 1917 total energy-change (2. order) :-0.1140314E-03 (-0.8462733E-05) number of electron 1495.9999968 magnetization augmentation part 61.2846707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 2.5233 1.6326 0.8730 0.8730 1.0721 1.0721 1.0327 0.6864 0.6864 0.5168 0.3942 0.2331 0.2331 0.2619 0.1333 0.1477 0.1824 0.1789 free energy = -0.321091756742E+04 energy without entropy= -0.321081297956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 20) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) : 0.1837292E-03 (-0.1935487E-04) number of electron 1495.9999969 magnetization augmentation part 61.2803165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 2.5490 1.6113 1.6113 0.8715 0.8715 1.0517 1.0517 0.7632 0.6671 0.6671 0.4909 0.3671 0.2331 0.2331 0.2618 0.1333 0.1477 0.1824 0.1789 free energy = -0.321091738369E+04 energy without entropy= -0.321081012221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 21) --------------------------------------- eigenvalue-minimisations : 1404 total energy-change (2. order) :-0.2041008E-04 (-0.1010972E-05) number of electron 1495.9999969 magnetization augmentation part 61.2806349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7569 2.6100 1.8058 1.6130 0.8730 0.8730 0.9963 0.9963 0.9987 0.8004 0.6611 0.6611 0.5208 0.3584 0.2331 0.2331 0.2618 0.1333 0.1477 0.1824 0.1789 free energy = -0.321091740410E+04 energy without entropy= -0.321081038025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 22) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.8574803E-05 (-0.1692276E-05) number of electron 1495.9999969 magnetization augmentation part 61.2806349 magnetization free energy = -0.321091739553E+04 energy without entropy= -0.321080940962E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3405 2 -54.2477 3 -54.6061 4 -53.8788 5 -53.7462 6 -54.2550 7 -56.7626 8 -56.6567 9 -55.9546 10 -54.0276 11 -55.5525 12 -53.9991 13 -53.7246 14 -53.6932 15 -53.9744 16 -54.9066 17 -54.5881 18 -55.3180 19 -54.2967 20 -54.1865 21 -54.2063 22 -54.1274 23 -55.7020 24 -55.7195 25 -54.0160 26 -54.0309 27 -54.0197 28 -54.0854 29 -54.2764 30 -54.7208 31 -54.3647 32 -54.0336 33 -54.8060 34 -54.4811 35 -55.9493 36 -55.3725 37 -54.1170 38 -53.9281 39 -53.9163 40 -53.8192 41 -53.9106 42 -53.6123 43 -53.8121 44 -55.0491 45 -55.0286 46 -54.8947 47 -54.7975 48 -54.6706 49 -55.0742 50 -57.1637 51 -57.1368 52 -57.9227 53 -54.2657 54 -53.9261 55 -54.1321 56 -53.7888 57 -53.5800 58 -53.9838 59 -54.7259 60 -54.6382 61 -55.4217 62 -54.3456 63 -54.1295 64 -54.4125 65 -54.2159 66 -55.5799 67 -55.2708 68 -53.8666 69 -53.8797 70 -53.8969 71 -53.8824 72 -54.0143 73 -54.1680 74 -53.6548 75 -53.0351 76 -53.1866 77 -53.0481 78 -55.0769 79 -55.1460 80 -53.6542 81 -53.5877 82 -53.7980 83 -53.5848 84 -53.3038 85 -53.4623 86 -54.7732 87 -54.4532 88 -54.1740 89 -53.4982 90 -54.5308 91 -54.0440 92 -54.2062 93 -56.5309 94 -56.8887 95 -56.2877 96 -54.7839 97 -54.1069 98 -53.9791 99 -54.2214 100 -54.6345 101 -54.2772 102 -54.5018 103 -55.0261 104 -55.3655 105 -54.2858 106 -54.0267 107 -54.4090 108 -54.2287 109 -55.6199 110 -55.5303 111 -54.1976 112 -54.5688 113 -53.9595 114 -53.9807 115 -54.3553 116 -54.2087 117 -53.8326 118 -54.1036 119 -53.4592 120 -54.2013 121 -54.4653 122 -54.6168 123 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0.099463 3.40784 15.71313 8.83301 0.131938 -0.158750 0.078528 6.06134 15.27338 3.00489 0.051056 0.002738 0.043511 6.42241 14.11237 5.09998 -0.164508 -0.072983 -0.231354 2.73457 11.98081 4.56809 0.084561 0.061432 -0.157578 2.35867 13.16700 2.39621 0.098198 -0.089837 0.033589 15.45156 12.94176 9.25120 0.085950 -0.121735 0.107356 14.82872 13.94518 7.95876 -0.206158 -0.083300 -0.174008 14.12265 14.05756 9.55882 -0.026910 0.019151 0.110089 0.52798 16.79543 12.00460 0.199088 -0.142596 0.077926 0.76566 15.05489 11.97137 0.275513 -0.385871 -0.047445 0.60885 15.89116 13.49994 -0.435516 -0.060222 -0.084968 8.64095 15.21586 11.72598 -0.114006 0.057241 -0.041983 3.93010 14.78453 10.14976 0.085166 -0.057624 -0.000517 4.94823 12.95391 11.28409 -0.221326 -0.084445 -0.004687 6.82037 10.81284 14.84055 0.157786 -0.101751 -0.087766 5.74914 14.46340 14.30958 0.030849 0.102050 -0.022176 6.91192 15.21913 16.43779 0.066421 0.160521 0.066352 7.57543 10.76363 0.95894 0.072448 -0.096257 -0.098366 9.42244 14.57731 0.63265 -0.035623 0.108618 0.016482 8.36129 11.54456 5.56996 -0.024482 0.062331 -0.132832 7.97901 11.00849 3.21469 0.140212 0.034283 -0.039648 9.61505 14.89332 2.22480 0.134711 -0.021217 0.001653 9.98335 15.37044 4.56574 0.042992 0.051843 0.012671 6.09143 11.11074 8.13534 0.198891 0.009443 -0.019948 8.43668 11.47007 7.46664 0.052618 0.097712 -0.093659 7.44761 15.44615 6.49569 -0.129286 0.090361 -0.123751 5.00915 15.07767 6.92212 -0.215162 -0.086823 -0.225670 0.87229 14.66189 5.62435 -0.090292 -0.182716 -0.039871 2.44983 11.31032 7.03122 -0.120361 0.149669 -0.118861 1.04759 10.50782 5.22974 -0.061894 0.216152 0.205699 0.94900 9.04699 1.86679 0.016406 -0.032858 0.096207 16.83278 10.10607 3.70409 -0.068250 -0.112234 0.115230 -0.02939 13.90028 1.72713 0.087705 -0.045853 0.038305 1.25208 12.84010 -0.13545 -0.030455 -0.158093 0.050294 2.89669 0.33944 6.29975 0.321797 -0.426370 -0.088457 3.36033 15.96902 5.53788 -0.104807 -0.036487 -0.108771 4.04412 16.43816 7.09118 0.159601 0.305866 0.262104 2.88148 11.74925 9.34580 0.017640 0.104597 -0.131503 1.40029 12.64015 9.69152 -0.046236 -0.153967 0.068335 2.92275 13.10553 10.45452 0.031737 -0.097821 -0.288149 6.45743 3.94229 8.20675 0.125761 0.005281 -0.090897 5.68168 2.22479 10.85935 0.053037 0.065450 -0.057093 0.31264 4.51397 16.53919 -0.191898 0.415180 -0.004511 15.99899 7.00705 3.16393 -0.020797 -0.287633 -0.342907 0.36735 12.20375 13.98278 0.057019 0.051931 0.200112 8.92475 16.61561 9.32309 -0.141353 -0.097067 -0.032167 14.31234 11.37826 12.06043 0.055900 -0.277451 -0.288550 16.60905 7.56926 10.74783 -1.178234 0.887411 0.037036 13.45618 5.51075 6.17609 -0.017772 0.001620 0.038726 4.57056 4.97546 4.02462 0.113960 0.009876 -0.107763 8.12198 3.04727 15.50538 0.261407 0.153893 -0.015818 10.50788 -0.06641 0.88159 0.564545 0.566339 -0.294959 14.82964 15.52333 1.99948 -0.127454 -0.134781 -0.182100 16.33162 8.60678 0.15609 0.023503 -0.032446 -0.093076 6.40053 15.14389 1.07443 0.228605 0.097009 0.119001 1.78800 15.07185 0.76149 -1.421865 -0.210318 0.476295 1.53481 16.55839 10.03252 -0.071059 0.120457 0.016169 4.83304 0.04565 2.91399 -0.100799 0.060614 0.263543 3.28372 11.99797 16.06369 0.008964 -0.114691 0.061635 1.81039 7.96437 0.61122 0.060864 0.328766 -0.371921 14.45660 3.08924 8.67471 0.119595 0.061698 0.146795 4.80779 12.27391 6.10105 0.298738 -0.177349 0.103879 8.01015 1.28544 11.58586 1.172059 0.655859 0.327084 3.94481 0.64997 9.63014 0.198434 0.042587 0.151750 9.29615 13.85327 6.54583 -0.082941 0.182397 0.026723 16.62672 12.72359 4.00265 0.032054 -0.119545 0.173013 9.94088 6.60872 15.26461 0.224838 -0.074175 0.190733 11.96698 5.69963 13.14284 -0.257805 0.100296 -0.405595 12.29751 10.36755 5.70106 -0.035858 -0.011977 0.048466 11.03744 11.14640 7.35530 0.007994 -0.018521 0.092213 15.11571 5.94354 12.47648 0.012598 0.194024 0.342875 14.85935 2.63165 11.92723 0.091573 -0.064645 0.188089 4.83537 14.49800 12.54509 -0.101977 0.066787 0.040776 6.64928 1.60750 13.71090 -0.301004 0.007930 -0.211426 4.35452 7.81028 11.34154 -0.065453 -0.034835 0.011799 5.77081 9.41425 12.17154 -0.037897 0.036705 -0.099783 6.27697 11.65836 12.36411 -0.072030 -0.210588 0.088348 8.45434 11.94180 12.30692 0.161550 0.084354 -0.214580 14.75605 16.86264 15.08983 -0.092821 0.072044 0.112784 16.89982 5.75291 1.33092 -0.338771 0.124162 0.143920 13.24515 17.07299 6.37415 -0.059975 -0.002509 -0.005334 15.43965 9.27607 11.90894 -0.077047 -0.049323 -0.061703 12.69990 11.33211 16.21333 -0.056647 -0.110270 -0.040565 9.07861 1.40006 -0.23077 -0.624710 0.256994 0.373742 11.72597 15.70609 11.85454 0.027811 -0.100817 0.028509 4.08182 14.89124 1.29208 -0.112033 -0.095842 0.082322 10.10236 5.38508 10.96027 -0.113011 0.017745 0.102601 2.10292 10.23705 17.08684 -0.068472 0.032484 0.134949 8.65316 12.62105 1.14616 0.164841 0.205588 -0.110163 5.81889 1.21952 10.91526 0.280567 -0.215883 0.011228 ----------------------------------------------------------------------------------- total drift: 0.040302 -0.006628 -0.034782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3210.9173955254 eV energy without entropy= -3210.8094096217 energy(sigma->0) = -3210.88140022 d Force = 0.5718854E+00[ 0.242E+00, 0.902E+00] d Energy = 0.5749995E+00-0.311E-02 d Force = 0.1504387E+03[ 0.149E+03, 0.151E+03] d Ewald = 0.1504440E+03-0.532E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.574999 1 .order -0.571885 -0.901940 -0.241831 (g-gl).g = 0.330E+01 g.g = 0.331E+01 gl.gl = 0.322E+01 g(Force) = 0.331E+01 g(Stress)= 0.000E+00 ortho =-0.551E-03 gamma = 1.02504 trial = 0.27252 opt step = 0.36868 (harmonic = 0.37236) maximal distance =0.03571686 next E = -3210.960196 (d E = -0.61780) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1008123E-01 (-0.1924402E+01) number of electron 1495.9999957 magnetization augmentation part 61.2854098 magnetization free energy = -0.321092748533E+04 energy without entropy= -0.321082090224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.3742558E-01 (-0.4569498E-01) number of electron 1495.9999956 magnetization augmentation part 61.2908933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8080 0.8080 free energy = -0.321096491091E+04 energy without entropy= -0.321085449444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.8074833E-02 (-0.8411323E-02) number of electron 1495.9999957 magnetization augmentation part 61.2671501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5756 0.9777 0.1734 free energy = -0.321097298574E+04 energy without entropy= -0.321086649777E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.7640384E-02 (-0.8662267E-02) number of electron 1495.9999956 magnetization augmentation part 61.3086969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5433 1.0959 0.4037 0.1303 free energy = -0.321096534535E+04 energy without entropy= -0.321086671580E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 5) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2900722E-02 (-0.2043258E-02) number of electron 1495.9999956 magnetization augmentation part 61.2674557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7788 1.8646 0.9547 0.1750 0.1207 free energy = -0.321096244463E+04 energy without entropy= -0.321083752446E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 6) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.6013852E-02 (-0.5095412E-02) number of electron 1495.9999956 magnetization augmentation part 61.2999073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7120 2.1137 0.9767 0.2015 0.1639 0.1043 free energy = -0.321096845848E+04 energy without entropy= -0.321086127417E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 7) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6901069E-02 (-0.3246102E-02) number of electron 1495.9999956 magnetization augmentation part 61.3022169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.2634 0.8528 0.7811 0.1951 0.1505 0.1135 free energy = -0.321096155742E+04 energy without entropy= -0.321086294959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 8) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1126464E-02 (-0.3495763E-03) number of electron 1495.9999956 magnetization augmentation part 61.2947347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 2.3037 0.8785 0.8785 0.1126 0.1510 0.2005 0.1950 free energy = -0.321096043095E+04 energy without entropy= -0.321085741702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 9) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.3755668E-03 (-0.1449649E-03) number of electron 1495.9999956 magnetization augmentation part 61.2881230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6497 2.3139 0.8870 0.8870 0.4803 0.1123 0.2004 0.1533 0.1632 free energy = -0.321096005538E+04 energy without entropy= -0.321085285032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8030847E-04 (-0.3772108E-04) number of electron 1495.9999956 magnetization augmentation part 61.2854974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 2.3160 1.0213 1.0213 0.7515 0.2236 0.1915 0.1127 0.1536 0.1393 free energy = -0.321096013569E+04 energy without entropy= -0.321085202975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 11) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) : 0.2275129E-04 (-0.2434462E-04) number of electron 1495.9999956 magnetization augmentation part 61.2845646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 2.3278 1.1618 1.1618 0.7879 0.3704 0.1988 0.1827 0.1124 0.1499 0.1342 free energy = -0.321096011294E+04 energy without entropy= -0.321085209833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 12) --------------------------------------- eigenvalue-minimisations : 1827 total energy-change (2. order) : 0.4071991E-04 (-0.1098812E-04) number of electron 1495.9999956 magnetization augmentation part 61.2854843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 2.3752 1.2333 1.2333 0.7782 0.7782 0.2691 0.1955 0.1772 0.1125 0.1501 0.1321 free energy = -0.321096007222E+04 energy without entropy= -0.321085089375E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 13) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) : 0.6658374E-05 (-0.4143689E-05) number of electron 1495.9999956 magnetization augmentation part 61.2854843 magnetization free energy = -0.321096006556E+04 energy without entropy= -0.321085215640E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3342 2 -54.2432 3 -54.6135 4 -53.8767 5 -53.7408 6 -54.2570 7 -56.7499 8 -56.6549 9 -55.9578 10 -54.0274 11 -55.5566 12 -54.0005 13 -53.7226 14 -53.6951 15 -53.9740 16 -54.9089 17 -54.5903 18 -55.3261 19 -54.3069 20 -54.1956 21 -54.2132 22 -54.1368 23 -55.7097 24 -55.7221 25 -54.0170 26 -54.0314 27 -54.0229 28 -54.0878 29 -54.2770 30 -54.7179 31 -54.3616 32 -54.0298 33 -54.8048 34 -54.4794 35 -55.9444 36 -55.3702 37 -54.1152 38 -53.9272 39 -53.9172 40 -53.8201 41 -53.9102 42 -53.6136 43 -53.8115 44 -55.0466 45 -55.0254 46 -54.8932 47 -54.7960 48 -54.6697 49 -55.0733 50 -57.1688 51 -57.1382 52 -57.9232 53 -54.2668 54 -53.9284 55 -54.1317 56 -53.7894 57 -53.5820 58 -53.9834 59 -54.7249 60 -54.6387 61 -55.4209 62 -54.3448 63 -54.1284 64 -54.4120 65 -54.2157 66 -55.5803 67 -55.2705 68 -53.8662 69 -53.8776 70 -53.8968 71 -53.8823 72 -54.0135 73 -54.1673 74 -53.6555 75 -53.0351 76 -53.1886 77 -53.0490 78 -55.0786 79 -55.1400 80 -53.6461 81 -53.5789 82 -53.7870 83 -53.5746 84 -53.3007 85 -53.4606 86 -54.7618 87 -54.4564 88 -54.1683 89 -53.4987 90 -54.5281 91 -54.0406 92 -54.2020 93 -56.5245 94 -56.8867 95 -56.2940 96 -54.7879 97 -54.1077 98 -53.9797 99 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-0.412821 -0.079946 0.61426 15.89358 13.50023 -0.441488 -0.062032 -0.020995 8.64031 15.21700 11.72650 -0.101954 0.060178 -0.037418 3.93005 14.78707 10.15063 0.101617 -0.079279 0.002869 4.94948 12.95462 11.28536 -0.241424 -0.118016 -0.015592 6.82716 10.81562 14.83435 0.163063 -0.114629 -0.073046 5.74964 14.46703 14.30819 0.049972 0.100146 -0.011431 6.91227 15.22613 16.43753 0.085364 0.124777 0.035709 7.58189 10.76246 0.95589 0.068232 -0.098364 -0.095575 9.42401 14.57851 0.63128 -0.017789 0.129917 0.031393 8.35979 11.54664 5.56863 -0.018414 0.062374 -0.136653 7.98436 11.00753 3.21401 0.134865 0.026720 -0.044320 9.62070 14.89278 2.22340 0.136573 -0.019252 -0.001546 9.98344 15.37164 4.56435 0.047607 0.051800 0.013669 6.09863 11.10822 8.14003 0.187455 -0.009190 -0.024100 8.44250 11.47203 7.46402 0.042659 0.103723 -0.081316 7.44275 15.44589 6.49464 -0.129078 0.081888 -0.123754 5.00617 15.07302 6.91973 -0.215915 -0.103532 -0.222561 0.86689 14.66404 5.62791 -0.062494 -0.186182 -0.051037 2.44753 11.30451 7.03132 -0.142739 0.193078 -0.118990 1.04791 10.50898 5.22869 -0.072782 0.258728 0.228684 0.95132 9.04445 1.87134 0.026999 -0.072549 0.084379 16.83301 10.10382 3.70795 -0.069336 -0.106492 0.115575 -0.02971 13.89652 1.72707 0.081770 -0.028535 0.038017 1.25017 12.83452 -0.13448 -0.023792 -0.146805 0.027863 2.89551 0.33778 6.29130 0.349429 -0.537207 -0.051770 3.36070 15.96811 5.53161 -0.098098 -0.047979 -0.028367 4.04520 16.44440 7.09105 0.189047 0.279520 0.253371 2.88585 11.74780 9.34258 0.028133 0.080516 -0.140737 1.40508 12.63641 9.68528 -0.086933 -0.159496 0.086231 2.92467 13.10097 10.45265 0.040716 -0.079775 -0.276133 6.46264 3.94298 8.20006 0.120300 0.012329 -0.094986 5.68737 2.22491 10.85926 0.043582 0.043338 -0.058698 0.31204 4.52125 16.53779 -0.111140 0.334549 -0.089126 16.00516 7.00316 3.16596 -0.073859 -0.308891 -0.364310 0.37245 12.20544 13.98579 0.049044 0.056266 0.218417 8.92448 16.61305 9.32228 -0.163622 -0.088063 -0.026677 14.31207 11.37728 12.05770 0.023373 -0.148298 -0.202726 16.60817 7.56869 10.74619 -1.127384 0.851317 0.039652 13.45561 5.51096 6.17927 -0.017997 0.008703 0.037108 4.57014 4.97610 4.02081 0.142996 -0.002062 -0.089575 8.12227 3.05463 15.50171 0.323828 0.095375 0.046798 10.49660 -0.06700 0.88951 0.429971 0.652547 -0.590936 14.82995 15.52370 1.99642 -0.154601 -0.177243 -0.213632 16.33011 8.60683 0.15423 0.023739 -0.033902 -0.091097 6.39515 15.14987 1.07343 0.716073 0.000261 0.282724 1.79371 15.07152 0.75744 -2.951417 -0.435351 0.875380 1.53364 16.55575 10.03040 -0.054323 0.201764 0.074258 4.83508 0.04623 2.91801 -0.143555 0.088000 0.294436 3.28036 11.99241 16.06608 0.060180 0.108439 0.051082 1.80794 7.95603 0.61897 0.303249 0.943378 -1.012857 14.45912 3.09144 8.67984 0.091468 0.125312 0.103693 4.81370 12.26657 6.09827 0.303254 -0.201337 0.141099 8.01029 1.28098 11.58485 1.311465 0.735710 0.366859 3.94844 0.65539 9.63220 0.080476 0.060919 0.083675 9.29425 13.85766 6.54446 -0.069888 0.176398 0.032397 16.62448 12.72250 4.00314 0.035724 -0.137043 0.145178 9.94026 6.61260 15.27393 0.232334 -0.078221 0.190045 11.96722 5.69992 13.13884 -0.220048 0.110631 -0.387435 12.29321 10.36747 5.70126 -0.031180 -0.013175 0.047248 11.03736 11.14609 7.35845 0.003989 -0.016399 0.091754 15.11781 5.94405 12.47578 0.006646 0.200872 0.377446 14.86025 2.63152 11.92971 0.098399 -0.069070 0.188689 4.83823 14.49745 12.54574 -0.122267 0.079252 0.045831 6.64688 1.61144 13.70757 -0.280666 0.021741 -0.202486 4.35240 7.80614 11.34181 -0.066340 -0.032874 0.006986 5.76713 9.41150 12.17036 -0.041570 0.040776 -0.110752 6.28090 11.65687 12.36378 -0.053745 -0.194494 0.098572 8.45733 11.94680 12.30646 0.183933 0.072259 -0.203779 14.75850 16.86101 15.08884 -0.079556 0.116647 0.127598 16.90211 5.75299 1.32791 -0.430651 0.165652 0.204815 13.24285 17.07338 6.37487 -0.077565 0.008093 -0.001223 15.43949 9.27610 11.90705 -0.058755 -0.058593 -0.043082 12.69623 11.33216 16.21235 -0.040728 -0.128998 0.006255 9.07500 1.40580 -0.23081 -0.637950 0.209919 0.416133 11.72713 15.70667 11.85282 0.060201 -0.133118 0.035840 4.07979 14.89622 1.29399 -0.135742 -0.163303 0.165912 10.10267 5.38506 10.96314 -0.147530 0.016534 0.121294 2.10121 10.23229 17.08936 -0.033758 0.056212 0.077443 8.65715 12.61966 1.14433 0.206999 0.293759 -0.097724 5.82023 1.21861 10.91653 0.303434 -0.185592 0.025729 ----------------------------------------------------------------------------------- total drift: 0.019514 -0.027788 -0.031077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3210.9600655634 eV energy without entropy= -3210.8521563973 energy(sigma->0) = -3210.92409584 d Force = 0.4232833E-01[-0.671E-03, 0.853E-01] d Energy = 0.4267004E-01-0.342E-03 d Force = 0.5258742E+02[ 0.525E+02, 0.527E+02] d Ewald = 0.5258774E+02-0.318E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2819433E+00 (-0.1610828E+02) number of electron 1495.9999941 magnetization augmentation part 61.2920131 magnetization free energy = -0.321124201557E+04 energy without entropy= -0.321113441524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3248051E+00 (-0.3873961E+00) number of electron 1495.9999938 magnetization augmentation part 61.2838199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6203 0.6203 free energy = -0.321156682065E+04 energy without entropy= -0.321146071392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.4829614E-01 (-0.1215717E+00) number of electron 1495.9999940 magnetization augmentation part 61.3079395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5634 0.9270 0.1998 free energy = -0.321161511680E+04 energy without entropy= -0.321145568602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.5013402E-01 (-0.4386743E-01) number of electron 1495.9999937 magnetization augmentation part 61.3116812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5752 1.0779 0.4954 0.1523 free energy = -0.321156498278E+04 energy without entropy= -0.321141146894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 5) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.2093248E-01 (-0.3839631E-01) number of electron 1495.9999939 magnetization augmentation part 61.3104807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6023 1.1815 0.7741 0.3057 0.1481 free energy = -0.321154405030E+04 energy without entropy= -0.321140456672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.9253987E-02 (-0.2019997E-01) number of electron 1495.9999939 magnetization augmentation part 61.3065081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 1.5863 0.6912 0.6912 0.1770 0.1451 free energy = -0.321153479631E+04 energy without entropy= -0.321143761702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 7) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.8490670E-02 (-0.1015327E-01) number of electron 1495.9999938 magnetization augmentation part 61.2243229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6668 2.1801 0.9131 0.3826 0.2269 0.1447 0.1537 free energy = -0.321154328698E+04 energy without entropy= -0.321139734238E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 8) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2591452E-01 (-0.2383724E-01) number of electron 1495.9999939 magnetization augmentation part 61.3086675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6524 2.2376 0.8368 0.5666 0.4393 0.1977 0.1423 0.1470 free energy = -0.321151737246E+04 energy without entropy= -0.321141031920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 9) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.5938290E-03 (-0.3006897E-02) number of electron 1495.9999939 magnetization augmentation part 61.3077129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6673 2.2754 0.9915 0.9915 0.3955 0.2060 0.1834 0.1527 0.1426 free energy = -0.321151796629E+04 energy without entropy= -0.321141821286E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 10) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.2636308E-02 (-0.1068332E-02) number of electron 1495.9999938 magnetization augmentation part 61.2790271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 2.3048 0.9382 0.9382 0.6475 0.2432 0.1940 0.1940 0.1397 0.1517 free energy = -0.321151532998E+04 energy without entropy= -0.321139165326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 11) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.6562611E-03 (-0.1171205E-02) number of electron 1495.9999939 magnetization augmentation part 61.3080646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 2.3017 1.0706 1.0706 0.5928 0.4734 0.2297 0.1839 0.1839 0.1396 0.1506 free energy = -0.321151598624E+04 energy without entropy= -0.321141221813E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 12) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1509657E-02 (-0.9941158E-04) number of electron 1495.9999939 magnetization augmentation part 61.3020633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.2914 1.2721 1.2721 0.6488 0.6488 0.2949 0.2099 0.1396 0.1504 0.1803 0.1803 free energy = -0.321151447658E+04 energy without entropy= -0.321141137933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 13) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.6879966E-03 (-0.1182279E-03) number of electron 1495.9999939 magnetization augmentation part 61.2921052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.3697 1.4006 1.3167 0.8067 0.8067 0.3800 0.2693 0.2140 0.1397 0.1504 0.1871 0.1871 free energy = -0.321151378859E+04 energy without entropy= -0.321139973589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.2425625E-03 (-0.7661764E-04) number of electron 1495.9999938 magnetization augmentation part 61.2868372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 2.3856 1.2728 1.2728 0.8574 0.8574 0.3601 0.3601 0.2557 0.1397 0.1504 0.1849 0.1849 0.2077 free energy = -0.321151403115E+04 energy without entropy= -0.321139768843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 15) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.2660459E-03 (-0.1068967E-03) number of electron 1495.9999939 magnetization augmentation part 61.2954946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6867 2.4283 1.4632 1.4632 0.9487 0.7623 0.7623 0.4038 0.2901 0.1397 0.1504 0.1858 0.1858 0.2268 0.2037 free energy = -0.321151376510E+04 energy without entropy= -0.321140285060E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 16) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.1663381E-03 (-0.2713560E-04) number of electron 1495.9999939 magnetization augmentation part 61.2992005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 2.5410 1.5187 1.5187 1.1086 0.7533 0.7533 0.4378 0.3471 0.2592 0.1397 0.1504 0.1860 0.1860 0.2124 0.1845 free energy = -0.321151393144E+04 energy without entropy= -0.321140511586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 17) --------------------------------------- eigenvalue-minimisations : 1692 total energy-change (2. order) : 0.1809493E-03 (-0.2923296E-04) number of electron 1495.9999939 magnetization augmentation part 61.2936608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 2.5270 1.6881 1.6881 1.0503 0.8260 0.8260 0.6635 0.3988 0.3423 0.2542 0.1397 0.1504 0.1854 0.1854 0.2097 0.1790 free energy = -0.321151375049E+04 energy without entropy= -0.321140139016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 18) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.3924058E-04 (-0.5900283E-05) number of electron 1495.9999939 magnetization augmentation part 61.2959768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7411 2.5442 2.0337 1.3494 1.3494 1.2171 0.7853 0.7853 0.5011 0.3998 0.3308 0.2538 0.1397 0.1504 0.1854 0.1854 0.2095 0.1788 free energy = -0.321151378973E+04 energy without entropy= -0.321140285943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 19) --------------------------------------- eigenvalue-minimisations : 1521 total energy-change (2. order) : 0.2497472E-04 (-0.2741634E-05) number of electron 1495.9999939 magnetization augmentation part 61.2943324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 2.6014 2.6014 1.9536 1.1760 1.1760 1.0576 0.7690 0.7690 0.5050 0.3918 0.3282 0.2536 0.1397 0.1504 0.1854 0.1854 0.2094 0.1788 free energy = -0.321151376476E+04 energy without entropy= -0.321140156236E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 20) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.4896821E-05 (-0.9348347E-06) number of electron 1495.9999939 magnetization augmentation part 61.2943324 magnetization free energy = -0.321151376965E+04 energy without entropy= -0.321140100465E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3093 2 -54.2224 3 -54.6286 4 -53.8714 5 -53.7291 6 -54.2702 7 -56.7332 8 -56.6620 9 -55.9554 10 -54.0369 11 -55.5733 12 -54.0079 13 -53.7221 14 -53.7064 15 -53.9785 16 -54.9159 17 -54.6034 18 -55.3217 19 -54.2959 20 -54.1798 21 -54.2097 22 -54.1372 23 -55.7032 24 -55.7251 25 -54.0153 26 -54.0347 27 -54.0282 28 -54.0981 29 -54.2838 30 -54.7249 31 -54.3543 32 -54.0234 33 -54.7988 34 -54.4841 35 -55.9820 36 -55.3676 37 -54.1122 38 -53.9270 39 -53.9169 40 -53.8152 41 -53.9194 42 -53.6212 43 -53.8122 44 -54.9520 45 -54.9414 46 -54.8338 47 -54.7340 48 -54.6120 49 -55.0123 50 -57.1071 51 -57.1347 52 -57.8966 53 -54.2578 54 -53.9246 55 -54.1249 56 -53.7843 57 -53.5811 58 -53.9783 59 -54.7182 60 -54.6352 61 -55.4157 62 -54.3408 63 -54.1252 64 -54.4083 65 -54.2123 66 -55.5797 67 -55.2658 68 -53.8635 69 -53.8695 70 -53.8928 71 -53.8793 72 -54.0102 73 -54.1677 74 -53.6638 75 -53.0443 76 -53.2030 77 -53.0645 78 -55.0953 79 -55.1522 80 -53.6553 81 -53.5896 82 -53.7906 83 -53.5794 84 -53.2971 85 -53.4600 86 -54.7573 87 -54.4782 88 -54.1644 89 -53.5129 90 -54.5257 91 -54.0333 92 -54.1991 93 -56.5188 94 -56.9188 95 -56.3150 96 -54.7878 97 -54.0991 98 -53.9678 99 -54.2042 100 -54.6165 101 -54.2653 102 -54.4929 103 -55.0203 104 -55.3722 105 -54.2939 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6.84785 10.82173 14.81644 0.226462 -0.001207 0.017460 5.75166 14.47829 14.30423 -0.032482 0.122280 -0.018293 6.91435 15.24690 16.43727 0.099680 0.050466 -0.010394 7.60043 10.75797 0.94629 0.079733 -0.040597 -0.121404 9.42808 14.58351 0.62795 0.007038 0.163285 0.045706 8.35545 11.55315 5.56322 -0.030554 -0.003160 -0.071507 8.00074 11.00527 3.21156 0.134536 0.034124 -0.046494 9.63795 14.89107 2.21956 0.137643 -0.023051 -0.002701 9.98430 15.37560 4.56072 0.045556 0.013121 0.011800 6.12076 11.10119 8.15253 0.130496 -0.101733 -0.032094 8.45896 11.47874 7.45582 0.063161 0.046509 -0.045634 7.42779 15.44624 6.49016 -0.142748 0.006082 -0.081956 4.99520 15.05894 6.91027 -0.053483 -0.324501 -0.093456 0.85132 14.66747 5.63696 0.064503 -0.177744 0.025046 2.43939 11.29117 7.03003 -0.045693 0.142915 -0.068026 1.04785 10.51551 5.22881 -0.106340 0.229977 0.210324 0.95801 9.03658 1.88489 0.020690 -0.126118 0.095866 16.83273 10.09627 3.71999 -0.039867 -0.046489 0.054579 -0.02949 13.88587 1.72743 0.077293 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0.90341 0.016049 0.442014 -1.084930 14.82878 15.52240 1.98528 -0.179998 -0.175395 -0.204554 16.32630 8.60653 0.14796 0.036476 -0.045783 -0.011381 6.38980 15.16623 1.07440 0.602521 0.019629 0.263198 1.77072 15.06494 0.75783 -0.201379 -0.010716 0.139106 1.52973 16.55118 10.02558 0.011422 0.256287 0.198070 4.83877 0.04897 2.93284 -0.107664 0.076446 0.271524 3.27197 11.97862 16.07331 0.143129 0.381372 0.014973 1.80518 7.94558 0.62689 0.279178 0.884967 -0.978674 14.46719 3.09911 8.69521 0.051325 0.228651 -0.008580 4.83383 12.24386 6.09253 0.214750 -0.214398 0.086212 8.02783 1.27843 11.58691 -0.496462 -0.452486 -0.269101 3.95941 0.67100 9.63894 -0.528839 0.305810 -0.297701 9.28814 13.87198 6.54114 -0.028503 0.105212 -0.077607 16.61881 12.71773 4.00637 -0.016933 -0.120993 -0.023430 9.94161 6.62217 15.30187 0.227599 -0.083138 0.178241 11.96500 5.70217 13.12285 0.104242 0.048914 -0.214758 12.28104 10.36706 5.70241 -0.017605 0.001637 0.034904 11.03721 11.14501 7.36826 -0.017780 -0.004207 0.085039 15.12362 5.94808 12.47879 0.063530 0.197485 0.350162 14.86401 2.63024 11.93897 0.109544 -0.074914 0.144033 4.84443 14.49698 12.54811 -0.127594 0.076813 0.023171 6.63665 1.62250 13.69584 -0.221918 -0.033782 -0.173334 4.34572 7.79437 11.34262 -0.069178 -0.027129 -0.014445 5.75652 9.40452 12.16569 -0.064279 -0.001899 -0.128608 6.29092 11.65027 12.36416 0.072232 -0.067613 0.132068 8.46789 11.96141 12.30255 0.153809 0.092947 -0.125944 14.76418 16.85810 15.08779 0.013893 0.184461 0.156917 16.90273 5.75537 1.32234 -0.359177 0.148595 0.304819 13.23554 17.07456 6.37680 -0.068903 0.050332 -0.001514 15.43830 9.27542 11.90134 0.022439 -0.049131 0.071250 12.68566 11.33061 16.20976 -0.035747 -0.065200 0.098809 9.05680 1.42423 -0.22546 0.138435 -0.037144 0.430075 11.73109 15.70651 11.84861 0.122530 -0.118427 0.065125 4.07248 14.90770 1.30139 -0.170909 -0.080602 -0.031915 10.10159 5.38522 10.97254 -0.114990 -0.041666 0.110491 2.09610 10.22003 17.09723 0.065567 -0.038350 -0.044752 8.67076 12.61970 1.13805 0.215061 0.273333 0.000326 5.82788 1.21372 10.92033 -0.006151 0.164743 -0.085181 ----------------------------------------------------------------------------------- total drift: 0.026605 -0.070615 -0.017005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3211.5137696540 eV energy without entropy= -3211.4010046462 energy(sigma->0) = -3211.47618132 d Force = 0.5543688E+00[ 0.241E+00, 0.868E+00] d Energy = 0.5537041E+00 0.665E-03 d Force = 0.1525325E+03[ 0.152E+03, 0.153E+03] d Ewald = 0.1525290E+03 0.356E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.553704 1 .order -0.554369 -0.867802 -0.240935 (g-gl).g = 0.321E+01 g.g = 0.321E+01 gl.gl = 0.331E+01 g(Force) = 0.321E+01 g(Stress)= 0.000E+00 ortho =-0.698E-02 gamma = 0.96940 trial = 0.27112 opt step = 0.37532 (harmonic = 0.37532) maximal distance =0.03868876 next E = -3211.560736 (d E = -0.60067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7273956E-02 (-0.2380200E+01) number of electron 1495.9999940 magnetization augmentation part 61.2966326 magnetization free energy = -0.321152103871E+04 energy without entropy= -0.321140806226E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.4818393E-01 (-0.5628548E-01) number of electron 1495.9999938 magnetization augmentation part 61.2837199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4908 0.4908 free energy = -0.321156922264E+04 energy without entropy= -0.321145091584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.1026005E-01 (-0.1366545E-01) number of electron 1495.9999939 magnetization augmentation part 61.3142409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5788 0.9718 0.1859 free energy = -0.321157948270E+04 energy without entropy= -0.321144542317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.6151512E-02 (-0.7277665E-02) number of electron 1495.9999939 magnetization augmentation part 61.3142148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4728 1.0225 0.1979 0.1979 free energy = -0.321157333118E+04 energy without entropy= -0.321145985419E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 5) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1195739E-01 (-0.5754447E-02) number of electron 1495.9999939 magnetization augmentation part 61.3077465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 1.4056 0.8512 0.2717 0.1428 free energy = -0.321156137379E+04 energy without entropy= -0.321145377680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 6) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) :-0.2826330E-01 (-0.9860074E-02) number of electron 1495.9999938 magnetization augmentation part 61.1915330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 2.0016 0.8999 0.1848 0.1434 0.0967 free energy = -0.321158963710E+04 energy without entropy= -0.321140639561E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 7) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.3368044E-01 (-0.7321754E-02) number of electron 1495.9999938 magnetization augmentation part 61.2889687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6560 2.1681 0.9276 0.3911 0.2067 0.1426 0.1000 free energy = -0.321155595666E+04 energy without entropy= -0.321143313143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 8) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.4754626E-02 (-0.7797867E-03) number of electron 1495.9999939 magnetization augmentation part 61.2876775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6424 2.2666 0.9140 0.6803 0.2268 0.1665 0.1408 0.1018 free energy = -0.321156071128E+04 energy without entropy= -0.321144548956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 9) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.1334922E-03 (-0.6666019E-03) number of electron 1495.9999939 magnetization augmentation part 61.3027098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6305 2.3059 0.9032 0.9032 0.3190 0.2066 0.1004 0.1399 0.1660 free energy = -0.321156057779E+04 energy without entropy= -0.321145137392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 10) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.2843186E-03 (-0.1550737E-03) number of electron 1495.9999939 magnetization augmentation part 61.3036493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 2.3236 1.0288 1.0288 0.4283 0.2297 0.2102 0.1010 0.1397 0.1553 free energy = -0.321156086211E+04 energy without entropy= -0.321144939280E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 11) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1372123E-03 (-0.5948992E-04) number of electron 1495.9999939 magnetization augmentation part 61.3042711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6394 2.3337 1.1912 1.1912 0.5461 0.3448 0.1009 0.1975 0.1975 0.1390 0.1521 free energy = -0.321156072490E+04 energy without entropy= -0.321145134717E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 12) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2758353E-03 (-0.3881127E-04) number of electron 1495.9999939 magnetization augmentation part 61.2994541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 2.3437 1.2962 1.2962 0.5941 0.4371 0.2917 0.1010 0.1938 0.1938 0.1386 0.1507 free energy = -0.321156044906E+04 energy without entropy= -0.321144800722E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 13) --------------------------------------- eigenvalue-minimisations : 1692 total energy-change (2. order) : 0.5179798E-05 (-0.7081631E-05) number of electron 1495.9999939 magnetization augmentation part 61.2994541 magnetization free energy = -0.321156044388E+04 energy without entropy= -0.321144595953E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 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12.01233 0.156076 -0.321930 0.100264 0.78074 15.03992 12.00318 0.063239 -0.162987 -0.000088 0.62673 15.90160 13.50093 -0.452213 -0.047662 0.188229 8.63604 15.22242 11.72779 -0.058508 0.046128 -0.030923 3.93173 14.79524 10.15396 0.079641 -0.150161 0.028701 4.94984 12.95518 11.28988 -0.215106 -0.116015 -0.031296 6.85581 10.82408 14.80955 0.249931 0.043327 0.053496 5.75243 14.48261 14.30271 -0.064490 0.130791 -0.021233 6.91515 15.25488 16.43717 0.104940 0.021852 -0.027864 7.60755 10.75624 0.94261 0.083757 -0.017347 -0.131772 9.42964 14.58543 0.62667 0.016833 0.176030 0.051325 8.35378 11.55565 5.56114 -0.035549 -0.027520 -0.047353 8.00704 11.00440 3.21062 0.134338 0.037110 -0.047309 9.64457 14.89042 2.21808 0.137820 -0.024785 -0.003050 9.98463 15.37712 4.55932 0.044644 -0.002386 0.010771 6.12927 11.09849 8.15733 0.108658 -0.136434 -0.035292 8.46529 11.48132 7.45266 0.070005 0.025628 -0.032212 7.42204 15.44638 6.48843 -0.147840 -0.023317 -0.065944 4.99098 15.05353 6.90664 0.006954 -0.405572 -0.045457 0.84533 14.66879 5.64045 0.116650 -0.174910 0.057615 2.43625 11.28604 7.02953 -0.009210 0.123496 -0.048605 1.04783 10.51802 5.22885 -0.119333 0.219015 0.203197 0.96058 9.03355 1.89009 0.018206 -0.146486 0.099987 16.83262 10.09337 3.72462 -0.028673 -0.023685 0.031212 -0.02941 13.88178 1.72757 0.075498 0.018749 0.029937 1.24251 12.81076 -0.13030 0.037776 -0.028900 -0.114350 2.89736 0.32176 6.25842 0.275460 -0.472559 -0.000373 3.36029 15.96382 5.50739 -0.076489 -0.041314 0.330454 4.05270 16.47303 7.09516 -0.058141 0.157257 -0.026029 2.90289 11.74377 9.32782 0.109851 -0.064138 -0.186897 1.42163 12.61938 9.66323 -0.037903 -0.150957 0.121517 2.93268 13.08225 10.44057 0.157721 0.050327 -0.060515 6.48453 3.94582 8.17300 0.090552 0.067157 -0.107998 5.70970 2.22613 10.85789 0.132921 -0.224066 0.009298 0.30778 4.55483 16.53091 0.470666 -0.180818 -0.478113 16.02714 6.98288 3.16703 -0.063205 0.155767 0.426668 0.39266 12.21285 14.00114 0.073852 0.009713 0.201748 8.92049 16.60180 9.31873 -0.170554 -0.075115 0.025014 14.31146 11.37090 12.04371 -0.235947 0.838321 0.421464 16.58440 7.58193 10.74069 1.912786 -1.999031 -0.042222 13.45311 5.51193 6.19198 -0.036504 0.025647 0.031343 4.57112 4.97847 4.00478 0.066597 -0.087359 -0.080536 8.12920 3.08424 15.48865 0.376208 -0.038768 0.180095 10.46171 -0.05742 0.90876 -0.147335 0.374113 -1.266192 14.82833 15.52190 1.98099 -0.189605 -0.172903 -0.201177 16.32483 8.60642 0.14555 0.040762 -0.050793 0.021299 6.38775 15.17252 1.07477 0.561286 0.026104 0.256696 1.76188 15.06240 0.75797 0.683740 0.138410 -0.096298 1.52823 16.54942 10.02373 0.037604 0.276931 0.247364 4.84019 0.05002 2.93855 -0.103049 0.073241 0.262817 3.26874 11.97333 16.07608 0.174745 0.488889 0.002170 1.80412 7.94156 0.62994 0.270057 0.861833 -0.965613 14.47029 3.10205 8.70111 0.035941 0.266049 -0.051453 4.84157 12.23514 6.09032 0.183553 -0.218103 0.066279 8.03458 1.27744 11.58770 -1.068066 -0.827934 -0.470074 3.96363 0.67700 9.64153 -0.774880 0.409149 -0.454034 9.28579 13.87749 6.53986 -0.013200 0.076188 -0.120306 16.61664 12.71590 4.00761 -0.038334 -0.114499 -0.090672 9.94213 6.62585 15.31261 0.227611 -0.089017 0.174408 11.96415 5.70303 13.11670 0.224834 0.026604 -0.150131 12.27636 10.36690 5.70285 -0.013455 0.007186 0.030240 11.03715 11.14459 7.37203 -0.025868 -0.000495 0.082049 15.12586 5.94963 12.47994 0.087034 0.196367 0.339025 14.86545 2.62975 11.94252 0.112934 -0.076495 0.127607 4.84682 14.49680 12.54903 -0.129035 0.075087 0.014802 6.63272 1.62675 13.69133 -0.200266 -0.056580 -0.161958 4.34315 7.78985 11.34293 -0.070123 -0.024514 -0.022165 5.75244 9.40184 12.16389 -0.072168 -0.017978 -0.134311 6.29478 11.64773 12.36431 0.116995 -0.019937 0.144784 8.47195 11.96703 12.30105 0.142513 0.101824 -0.095902 14.76636 16.85698 15.08738 0.047732 0.209907 0.168233 16.90297 5.75629 1.32020 -0.332434 0.142070 0.345145 13.23273 17.07501 6.37755 -0.065374 0.065910 -0.001932 15.43784 9.27515 11.89914 0.053554 -0.042424 0.121928 12.68160 11.33001 16.20877 -0.032670 -0.039611 0.138260 9.04980 1.43131 -0.22340 0.429909 -0.128459 0.432568 11.73261 15.70645 11.84699 0.146005 -0.114266 0.077445 4.06967 14.91211 1.30423 -0.179812 -0.051063 -0.104767 10.10118 5.38528 10.97616 -0.102586 -0.064688 0.105970 2.09414 10.21532 17.10026 0.103786 -0.075224 -0.091041 8.67599 12.61972 1.13563 0.216901 0.266983 0.035837 5.83082 1.21184 10.92179 -0.137822 0.306269 -0.131398 ----------------------------------------------------------------------------------- total drift: 0.027332 -0.044274 -0.002540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3211.5604438838 eV energy without entropy= -3211.4459595250 energy(sigma->0) = -3211.52228243 d Force = 0.4665227E-01[ 0.701E-03, 0.926E-01] d Energy = 0.4667423E-01-0.220E-04 d Force = 0.5821232E+02[ 0.581E+02, 0.583E+02] d Ewald = 0.5821218E+02 0.139E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2573078E+00 (-0.1734823E+02) number of electron 1495.9999999 magnetization augmentation part 61.2752335 magnetization free energy = -0.321181775682E+04 energy without entropy= -0.321173086286E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3722435E+00 (-0.4275221E+00) number of electron 1495.9999994 magnetization augmentation part 61.2835863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5421 0.5421 free energy = -0.321219000031E+04 energy without entropy= -0.321207118796E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.9902707E-02 (-0.7862862E-01) number of electron 1496.0000001 magnetization augmentation part 61.2119629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4603 0.7657 0.1549 free energy = -0.321219990302E+04 energy without entropy= -0.321211973826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4713140E-01 (-0.1206735E+00) number of electron 1495.9999999 magnetization augmentation part 61.2906894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5209 1.0543 0.3392 0.1692 free energy = -0.321215277162E+04 energy without entropy= -0.321203679616E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 5) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.1455309E-01 (-0.2264928E-01) number of electron 1495.9999998 magnetization augmentation part 61.2845559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5262 1.1840 0.5349 0.1930 0.1930 free energy = -0.321213821853E+04 energy without entropy= -0.321197768835E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 6) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.7263298E-02 (-0.2506686E-01) number of electron 1495.9999996 magnetization augmentation part 61.2790424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 1.9799 0.9317 0.2921 0.2216 0.1430 free energy = -0.321213095523E+04 energy without entropy= -0.321201952888E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 7) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.4143710E-02 (-0.2260199E-01) number of electron 1495.9999998 magnetization augmentation part 61.2792412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.1706 0.9260 0.3300 0.2607 0.1968 0.1466 free energy = -0.321212681152E+04 energy without entropy= -0.321204020553E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 8) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1436394E-01 (-0.1334139E-01) number of electron 1495.9999998 magnetization augmentation part 61.2764769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.2324 0.8781 0.5281 0.2805 0.2169 0.1444 0.1773 free energy = -0.321211244758E+04 energy without entropy= -0.321199815340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 9) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2366925E-02 (-0.3906089E-02) number of electron 1495.9999998 magnetization augmentation part 61.2819530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 2.2916 0.9411 0.9411 0.2712 0.2712 0.2004 0.1445 0.1360 free energy = -0.321211008065E+04 energy without entropy= -0.321200410803E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 10) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.5519055E-02 (-0.1647966E-02) number of electron 1495.9999997 magnetization augmentation part 61.2806556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6103 2.2934 0.9604 0.9604 0.2858 0.2858 0.2392 0.1872 0.1475 0.1334 free energy = -0.321210456160E+04 energy without entropy= -0.321201061590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 11) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1303364E-02 (-0.4018583E-03) number of electron 1495.9999998 magnetization augmentation part 61.2701669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5704 2.2926 0.8913 0.8913 0.3973 0.2607 0.2607 0.2302 0.2015 0.1454 0.1328 free energy = -0.321210325823E+04 energy without entropy= -0.321200440808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 12) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) : 0.2440149E-03 (-0.6605649E-04) number of electron 1495.9999998 magnetization augmentation part 61.2749501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6835 2.3026 1.1225 1.1225 0.8750 0.8750 0.2682 0.2682 0.2148 0.1910 0.1463 0.1327 free energy = -0.321210301422E+04 energy without entropy= -0.321200672762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 13) --------------------------------------- eigenvalue-minimisations : 2628 total energy-change (2. order) :-0.3853378E-03 (-0.4275297E-03) number of electron 1495.9999998 magnetization augmentation part 61.2655264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 2.3374 1.2559 1.2559 0.9273 0.9273 0.2712 0.2712 0.2199 0.1328 0.1464 0.1946 0.1788 free energy = -0.321210339955E+04 energy without entropy= -0.321200129969E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 14) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.7324768E-03 (-0.4172984E-03) number of electron 1495.9999998 magnetization augmentation part 61.2639621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 2.3708 1.1515 1.1515 0.9197 0.9197 0.7088 0.2651 0.2651 0.1328 0.1463 0.2166 0.1929 0.1753 free energy = -0.321210266708E+04 energy without entropy= -0.321199869983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 15) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.1457375E-03 (-0.2276506E-03) number of electron 1495.9999998 magnetization augmentation part 61.2776686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.4121 1.2013 1.2013 1.0200 1.0200 0.7966 0.3296 0.2559 0.2559 0.2164 0.1328 0.1463 0.1928 0.1750 free energy = -0.321210281282E+04 energy without entropy= -0.321200757268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 16) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.2887652E-03 (-0.4151493E-04) number of electron 1495.9999998 magnetization augmentation part 61.2729045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 2.4854 1.3162 1.3162 1.0862 1.0862 0.8045 0.6242 0.2589 0.2589 0.2593 0.1328 0.1463 0.2160 0.1933 0.1745 free energy = -0.321210252405E+04 energy without entropy= -0.321200374970E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 17) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.1494096E-04 (-0.1912543E-04) number of electron 1495.9999998 magnetization augmentation part 61.2687867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 2.4685 1.3885 1.3885 1.0440 1.0440 0.9436 0.9436 0.4374 0.2941 0.2545 0.2545 0.1328 0.1463 0.2164 0.1934 0.1743 free energy = -0.321210253899E+04 energy without entropy= -0.321200151145E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 18) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.9649928E-05 (-0.2122830E-04) number of electron 1495.9999998 magnetization augmentation part 61.2731340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 2.5635 1.8440 1.1451 1.1451 1.0633 1.0633 0.8757 0.8757 0.4017 0.3021 0.2541 0.2541 0.2164 0.1328 0.1463 0.1934 0.1743 free energy = -0.321210254864E+04 energy without entropy= -0.321200425624E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 19) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) : 0.2432847E-04 (-0.7078756E-05) number of electron 1495.9999998 magnetization augmentation part 61.2706326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 2.5957 1.8604 1.0994 1.0994 1.3881 1.1911 0.8947 0.8947 0.5050 0.3919 0.3042 0.2540 0.2540 0.1328 0.1463 0.2164 0.1934 0.1743 free energy = -0.321210252431E+04 energy without entropy= -0.321200269225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 20) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.5238777E-05 (-0.1517545E-05) number of electron 1495.9999998 magnetization augmentation part 61.2706326 magnetization free energy = -0.321210252955E+04 energy without entropy= -0.321200334021E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3201 2 -54.2297 3 -54.6422 4 -53.8876 5 -53.7398 6 -54.2970 7 -56.7278 8 -56.6832 9 -55.9613 10 -54.0519 11 -55.5904 12 -54.0099 13 -53.7285 14 -53.7144 15 -53.9771 16 -54.9164 17 -54.6106 18 -55.3108 19 -54.2755 20 -54.1517 21 -54.1994 22 -54.1317 23 -55.6854 24 -55.7212 25 -53.9987 26 -54.0316 27 -54.0357 28 -54.1005 29 -54.2840 30 -54.7294 31 -54.3366 32 -54.0121 33 -54.7834 34 -54.4719 35 -55.9990 36 -55.3686 37 -54.1052 38 -53.9259 39 -53.9214 40 -53.8124 41 -53.9224 42 -53.6254 43 -53.8100 44 -55.0428 45 -55.0244 46 -54.8913 47 -54.8016 48 -54.6777 49 -55.0776 50 -57.1636 51 -57.1779 52 -57.9326 53 -54.2816 54 -53.9484 55 -54.1363 56 -53.8048 57 -53.6023 58 -53.9901 59 -54.7244 60 -54.6431 61 -55.4156 62 -54.3400 63 -54.1258 64 -54.4086 65 -54.2147 66 -55.5849 67 -55.2744 68 -53.8734 69 -53.8734 70 -53.9029 71 -53.8885 72 -54.0176 73 -54.1703 74 -53.6631 75 -53.0512 76 -53.2075 77 -53.0713 78 -55.0979 79 -55.1875 80 -53.6858 81 -53.6320 82 -53.8153 83 -53.6092 84 -53.2970 85 -53.4621 86 -54.7870 87 -54.5001 88 -54.1626 89 -53.5285 90 -54.5241 91 -54.0237 92 -54.2014 93 -56.5415 94 -56.9884 95 -56.3409 96 -54.8021 97 -54.1044 98 -53.9654 99 -54.2145 100 -54.6076 101 -54.2610 102 -54.4930 103 -55.0068 104 -55.3739 105 -54.3002 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-0.232391 -0.006730 -0.145205 16.67005 2.55092 9.41481 0.068323 -0.112727 -0.114324 -0.35158 0.38122 10.72349 0.112778 0.267419 -0.058457 -0.51237 13.50536 7.24764 0.040311 -0.082339 0.026019 1.72913 14.62793 10.47454 0.059846 0.062376 -0.170415 3.42443 15.73337 8.84922 -0.200734 -0.405740 -0.101410 6.06690 15.26575 3.02673 -0.088750 -0.047057 0.020605 6.45288 14.05153 5.05972 0.163206 -0.003690 0.046908 2.77699 11.91438 4.52804 -0.123952 -0.173543 -0.016359 2.36662 13.15015 2.40717 -0.162503 -0.159348 -0.134187 15.46087 12.93650 9.24842 0.124111 -0.010123 0.055482 14.80933 13.93667 7.95818 -0.056568 -0.055552 -0.010719 14.12908 14.03317 9.56810 0.186167 0.145409 0.043154 0.53072 16.78664 12.01832 0.222718 -0.135865 -0.042897 0.79082 15.02823 12.02085 -0.080768 0.032498 0.044774 0.62958 15.90667 13.50394 -0.472993 -0.035187 0.194361 8.63223 15.22688 11.72830 -0.034907 0.028852 -0.026799 3.93399 14.79905 10.15672 -0.068170 -0.193974 0.041403 4.94723 12.95403 11.29268 -0.140603 -0.051998 -0.018548 6.87949 10.83067 14.79264 0.311146 0.144722 0.119879 5.75356 14.49542 14.29854 -0.127902 0.142963 -0.037641 6.91859 15.27560 16.43655 0.052923 0.015645 0.007637 7.62691 10.75160 0.93141 0.099950 0.041642 -0.160373 9.43387 14.59269 0.62407 0.003611 0.154866 0.041718 8.34904 11.56169 5.55519 -0.041247 -0.070567 0.003941 8.02495 11.00266 3.20758 0.127933 0.035889 -0.046260 9.66338 14.88841 2.21426 0.124734 -0.073767 0.029030 9.98607 15.38098 4.55589 0.053228 -0.014434 0.007666 6.15249 11.08975 8.16916 0.066235 -0.159132 -0.053206 8.48242 11.48826 7.44416 0.071506 -0.017999 -0.002187 7.40536 15.44643 6.48314 -0.146641 -0.100025 -0.021866 4.98028 15.03427 6.89673 0.066199 -0.460911 0.012534 0.83156 14.66985 5.65013 0.179468 -0.152539 0.028410 2.42811 11.27455 7.02761 0.093899 0.045456 -0.006214 1.04618 10.52737 5.23167 -0.117373 0.017915 0.096191 0.96741 9.02386 1.90475 -0.029462 -0.043463 0.141836 16.83196 10.08563 3.73689 -0.006645 0.009199 -0.016562 -0.02820 13.87156 1.72831 0.080595 -0.006002 0.026338 1.23757 12.79348 -0.12885 0.053928 -0.024732 -0.118902 2.90234 0.30408 6.23505 0.114270 -0.058482 -0.050605 3.35899 15.96023 5.49456 -0.024337 -0.053897 0.459486 4.05726 16.49548 7.09774 -0.272873 0.066094 -0.250572 2.91647 11.74005 9.31484 0.137080 -0.083320 -0.216691 1.43289 12.60526 9.64918 0.023289 -0.125183 0.121837 2.94048 13.06962 10.43118 0.192542 0.101477 0.024190 6.50130 3.94874 8.15232 0.126993 0.035143 -0.105372 5.72734 2.22402 10.85704 0.071153 -0.131847 -0.013293 0.31102 4.57630 16.51965 0.134798 0.122876 -0.188310 16.04193 6.97053 3.17346 -0.206140 -0.024860 0.162837 0.40801 12.21826 14.01473 0.100744 -0.031846 0.161985 8.91538 16.59280 9.31654 -0.119078 -0.038231 0.026734 14.30789 11.37753 12.03937 0.058658 -0.267691 -0.234589 16.59295 7.56474 10.73623 -0.382333 0.200674 0.010219 13.45085 5.51296 6.20142 -0.047758 0.017487 0.031755 4.57271 4.97900 3.99230 -0.015313 -0.119552 -0.109236 8.13914 3.10476 15.48176 -0.121280 0.069704 0.044248 10.43495 -0.04562 0.90560 0.374012 0.031597 -0.665818 14.82465 15.51833 1.96734 -0.174607 -0.077711 -0.157001 16.32162 8.60545 0.13965 0.061621 -0.040160 -0.025570 6.38995 15.18897 1.07914 -0.516198 0.215642 -0.037321 1.74835 15.05776 0.75707 1.621566 0.293479 -0.337202 1.52488 16.54860 10.02228 0.068608 0.148936 0.236806 4.84245 0.05369 2.95664 0.042046 -0.009110 0.159649 3.26281 11.96627 16.08322 0.007888 -0.309441 0.026760 1.80501 7.94273 0.62489 -0.509580 -1.041311 0.983600 14.47871 3.11313 8.71555 0.058165 0.194119 -0.100380 4.86382 12.20990 6.08555 0.111702 -0.147165 -0.068089 8.03763 1.26391 11.58346 -0.508125 -0.523843 -0.303041 3.96411 0.69781 9.64211 -0.274182 0.093113 -0.097900 9.27960 13.89259 6.53499 0.004063 -0.025673 -0.206529 16.61055 12.70969 4.00958 -0.111917 -0.050410 -0.194551 9.94649 6.63409 15.34244 0.217677 -0.077317 0.161547 11.96495 5.70560 13.09896 0.450470 -0.046263 0.007972 12.26421 10.36660 5.70439 0.007947 0.023960 0.052937 11.03665 11.14352 7.38278 -0.012975 -0.002699 0.080174 15.13275 5.95620 12.48741 0.128493 0.184422 0.261095 14.87065 2.62747 11.95333 0.120350 -0.073049 0.052268 4.85120 14.49733 12.55156 -0.101400 0.054815 -0.017913 6.62000 1.63687 13.67763 -0.113268 -0.095284 -0.134573 4.33565 7.77795 11.34343 -0.053525 -0.019221 -0.013474 5.74104 9.39473 12.15751 -0.100625 -0.060477 -0.132382 6.30620 11.64097 12.36662 0.189850 0.049435 0.140595 8.48424 11.98277 12.29593 0.059197 0.146369 -0.000657 14.77257 16.85690 15.08859 0.098158 0.206061 0.191276 16.89916 5.76053 1.31932 -0.172746 0.005594 0.214525 13.22468 17.07705 6.37942 -0.038786 0.035518 -0.006065 15.43738 9.27392 11.89514 -0.070934 -0.032808 -0.198875 12.67077 11.32795 16.20806 -0.067382 0.021997 0.107775 9.03760 1.44774 -0.21238 0.700892 -0.155853 0.265121 11.73845 15.70476 11.84388 0.131753 -0.067261 0.110616 4.06008 14.92272 1.31012 -0.064310 -0.014317 -0.133254 10.09875 5.38458 10.98683 0.030413 -0.076500 0.000929 2.09050 10.20226 17.10680 0.050892 -0.147877 0.033865 8.69227 12.62331 1.12992 0.103428 0.038182 0.053687 5.83651 1.21110 10.92379 0.060864 0.064286 -0.075617 ----------------------------------------------------------------------------------- total drift: 0.039838 -0.022570 -0.056450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3212.1025295510 eV energy without entropy= -3212.0033402093 energy(sigma->0) = -3212.06946644 d Force = 0.5418031E+00[ 0.231E+00, 0.853E+00] d Energy = 0.5420857E+00-0.283E-03 d Force = 0.1784971E+03[ 0.178E+03, 0.179E+03] d Ewald = 0.1784995E+03-0.236E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.542086 1 .order -0.541803 -0.852946 -0.230660 (g-gl).g = 0.310E+01 g.g = 0.309E+01 gl.gl = 0.321E+01 g(Force) = 0.309E+01 g(Stress)= 0.000E+00 ortho = 0.673E-02 gamma = 0.96724 trial = 0.27582 opt step = 0.37806 (harmonic = 0.37806) maximal distance =0.04087521 next E = -3212.144996 (d E = -0.58455) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.4403251E-02 (-0.2384647E+01) number of electron 1496.0000031 magnetization augmentation part 61.2628200 magnetization free energy = -0.321210692756E+04 energy without entropy= -0.321201402114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5112955E-01 (-0.5637859E-01) number of electron 1496.0000029 magnetization augmentation part 61.2675111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5175 0.5175 free energy = -0.321215805711E+04 energy without entropy= -0.321204754149E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.2218625E-02 (-0.1249911E-01) number of electron 1496.0000031 magnetization augmentation part 61.2292678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4351 0.7429 0.1274 free energy = -0.321216027574E+04 energy without entropy= -0.321205798093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) : 0.1847570E-02 (-0.1180030E-01) number of electron 1496.0000031 magnetization augmentation part 61.2776776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4896 1.0664 0.2717 0.1308 free energy = -0.321215842817E+04 energy without entropy= -0.321206018187E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 5) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) : 0.1065438E-01 (-0.1862147E-02) number of electron 1496.0000031 magnetization augmentation part 61.2765720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 1.3269 0.7290 0.2204 0.1595 free energy = -0.321214777379E+04 energy without entropy= -0.321204962007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 6) --------------------------------------- eigenvalue-minimisations : 2547 total energy-change (2. order) :-0.6964120E-02 (-0.5091482E-02) number of electron 1496.0000030 magnetization augmentation part 61.2468153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.0650 0.9140 0.2055 0.1546 0.1546 free energy = -0.321215473791E+04 energy without entropy= -0.321205588499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 7) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.9265817E-02 (-0.3873900E-02) number of electron 1496.0000030 magnetization augmentation part 61.2533048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 2.2081 0.9191 0.4387 0.2166 0.1531 0.1618 free energy = -0.321214547209E+04 energy without entropy= -0.321204038788E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 8) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.8645337E-03 (-0.8525727E-03) number of electron 1496.0000030 magnetization augmentation part 61.2585541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6464 2.2818 0.8979 0.6737 0.2180 0.1574 0.1574 0.1387 free energy = -0.321214633663E+04 energy without entropy= -0.321204288549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 9) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8185859E-03 (-0.3326787E-03) number of electron 1496.0000030 magnetization augmentation part 61.2624798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.3351 0.9319 0.9319 0.3456 0.2075 0.1700 0.1491 0.1317 free energy = -0.321214551804E+04 energy without entropy= -0.321204623824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 10) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.6346602E-04 (-0.1115353E-03) number of electron 1496.0000030 magnetization augmentation part 61.2658679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6344 2.3410 1.0082 1.0082 0.4180 0.2769 0.2115 0.1572 0.1572 0.1314 free energy = -0.321214558151E+04 energy without entropy= -0.321204811512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 11) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.9643019E-04 (-0.5251405E-04) number of electron 1496.0000030 magnetization augmentation part 61.2631893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6636 2.3294 1.2122 1.2122 0.6722 0.3576 0.2162 0.1913 0.1571 0.1571 0.1310 free energy = -0.321214548508E+04 energy without entropy= -0.321204660489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 12) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.1996207E-04 (-0.3127174E-04) number of electron 1496.0000030 magnetization augmentation part 61.2591621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6534 2.3382 1.2782 1.2782 0.7461 0.4224 0.2921 0.2059 0.1311 0.1521 0.1669 0.1758 free energy = -0.321214550504E+04 energy without entropy= -0.321204424404E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 13) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) : 0.4423717E-04 (-0.1368049E-04) number of electron 1496.0000030 magnetization augmentation part 61.2617188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 2.3715 1.2991 1.2991 0.8026 0.6455 0.3694 0.2562 0.2039 0.1310 0.1521 0.1692 0.1692 free energy = -0.321214546080E+04 energy without entropy= -0.321204526871E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 14) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.5674054E-05 (-0.4260475E-05) number of electron 1496.0000030 magnetization augmentation part 61.2617188 magnetization free energy = -0.321214546648E+04 energy without entropy= -0.321204644221E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3270 2 -54.2348 3 -54.6443 4 -53.8934 5 -53.7438 6 -54.3058 7 -56.7281 8 -56.6897 9 -55.9638 10 -54.0603 11 -55.5971 12 -54.0129 13 -53.7343 14 -53.7212 15 -53.9797 16 -54.9190 17 -54.6155 18 -55.3091 19 -54.2711 20 -54.1451 21 -54.1971 22 -54.1298 23 -55.6809 24 -55.7217 25 -53.9948 26 -54.0328 27 -54.0367 28 -54.1003 29 -54.2856 30 -54.7365 31 -54.3337 32 -54.0113 33 -54.7819 34 -54.4693 35 -56.0031 36 -55.3712 37 -54.1050 38 -53.9275 39 -53.9247 40 -53.8135 41 -53.9244 42 -53.6289 43 -53.8107 44 -55.0598 45 -55.0386 46 -54.9005 47 -54.8122 48 -54.6878 49 -55.0867 50 -57.1663 51 -57.1607 52 -57.9386 53 -54.2872 54 -53.9542 55 -54.1398 56 -53.8101 57 -53.6080 58 -53.9936 59 -54.7265 60 -54.6456 61 -55.4160 62 -54.3402 63 -54.1263 64 -54.4092 65 -54.2159 66 -55.5863 67 -55.2763 68 -53.8757 69 -53.8745 70 -53.9054 71 -53.8910 72 -54.0198 73 -54.1724 74 -53.6654 75 -53.0556 76 -53.2107 77 -53.0752 78 -55.1011 79 -55.2008 80 -53.6975 81 -53.6475 82 -53.8255 83 -53.6207 84 -53.2983 85 -53.4639 86 -54.7997 87 -54.5087 88 -54.1662 89 -53.5356 90 -54.5274 91 -54.0241 92 -54.2061 93 -56.5547 94 -57.0147 95 -56.3449 96 -54.8020 97 -54.1038 98 -53.9632 99 -54.2145 100 -54.6022 101 -54.2579 102 -54.4917 103 -55.0011 104 -55.3735 105 -54.3013 106 -54.0441 107 -54.4361 108 -54.2785 109 -55.6545 110 -55.5512 111 -54.2184 112 -54.5869 113 -53.9893 114 -54.0016 115 -54.3805 116 -54.2368 117 -53.8670 118 -54.1519 119 -53.4741 120 -54.2645 121 -54.5044 122 -54.6389 123 -53.2908 124 -53.5597 125 -53.4066 126 -53.7664 127 -53.1770 128 -53.1435 129 -55.1257 130 -54.9440 131 -54.6287 132 -54.5106 133 -54.7377 134 -54.7210 135 -54.8527 136 -56.8354 137 -57.1544 138 -56.2627 139 -54.6628 140 -54.5139 141 -54.2608 142 -54.5665 143 -53.8450 144 -54.1129 145 -54.9464 146 -54.5963 147 -55.0541 148 -53.8675 149 -53.8276 150 -53.8006 151 -53.5925 152 -53.9486 153 -55.5792 154 -54.1103 155 -54.0343 156 -53.9998 157 -53.8294 158 -54.3453 159 -54.1749 160 -53.7609 161 -53.1759 162 -53.3758 163 -53.1978 164 -55.1778 165 -55.6195 166 -54.2125 167 -54.0807 168 -54.2093 169 -54.2815 170 -53.0468 171 -53.3566 172 -55.3236 173 -54.3629 174 -54.4990 175 -54.3609 176 -54.2277 177 -54.2544 178 -54.4548 179 -56.7557 180 -56.6331 181 -57.2935 182 -53.6457 183 -53.4797 184 -53.4594 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-0.112470 -0.028086 -0.013748 6.88827 10.83311 14.78637 0.333289 0.183953 0.145612 5.75398 14.50017 14.29699 -0.151601 0.147734 -0.044145 6.91987 15.28328 16.43632 0.034244 0.013590 0.020733 7.63409 10.74988 0.92726 0.105640 0.064623 -0.171401 9.43544 14.59538 0.62311 -0.001063 0.146979 0.038158 8.34728 11.56393 5.55298 -0.043241 -0.085798 0.022104 8.03159 11.00202 3.20646 0.125421 0.035462 -0.045982 9.67035 14.88766 2.21284 0.120017 -0.091736 0.041028 9.98660 15.38242 4.55462 0.056393 -0.019397 0.006252 6.16110 11.08652 8.17354 0.050689 -0.165800 -0.060539 8.48877 11.49083 7.44101 0.071157 -0.032771 0.008959 7.39917 15.44644 6.48118 -0.146083 -0.128878 -0.005231 4.97631 15.02714 6.89306 0.088583 -0.480927 0.033981 0.82646 14.67024 5.65372 0.204400 -0.144035 0.020687 2.42509 11.27029 7.02690 0.131492 0.016554 0.009551 1.04557 10.53083 5.23272 -0.117412 -0.059067 0.056314 0.96994 9.02026 1.91018 -0.047400 -0.005412 0.157597 16.83171 10.08276 3.74144 0.001472 0.021332 -0.034241 -0.02775 13.86777 1.72859 0.082402 -0.015059 0.024973 1.23574 12.78708 -0.12831 0.059889 -0.023384 -0.120530 2.90419 0.29753 6.22638 0.053402 0.100704 -0.072351 3.35851 15.95889 5.48981 -0.004845 -0.059237 0.505796 4.05895 16.50380 7.09869 -0.350935 0.030323 -0.333035 2.92150 11.73867 9.31003 0.146766 -0.089355 -0.227808 1.43706 12.60003 9.64397 0.046335 -0.115434 0.121950 2.94336 13.06494 10.42770 0.205361 0.120129 0.055668 6.50751 3.94982 8.14466 0.140424 0.022996 -0.104015 5.73387 2.22324 10.85672 0.048673 -0.098409 -0.021748 0.31221 4.58426 16.51548 0.012342 0.229831 -0.080875 16.04741 6.96595 3.17585 -0.259684 -0.090830 0.066491 0.41370 12.22026 14.01977 0.112469 -0.047275 0.141109 8.91349 16.58947 9.31572 -0.098798 -0.024801 0.026486 14.30657 11.37998 12.03776 0.158404 -0.618011 -0.444162 16.59612 7.55837 10.73457 -1.050036 0.853741 0.021057 13.45001 5.51334 6.20492 -0.051726 0.013061 0.030850 4.57330 4.97919 3.98768 -0.041780 -0.131166 -0.116486 8.14282 3.11237 15.47921 -0.303457 0.110778 -0.008900 10.42503 -0.04125 0.90443 0.587248 -0.114327 -0.431230 14.82329 15.51700 1.96229 -0.168117 -0.040481 -0.141005 16.32043 8.60509 0.13747 0.069865 -0.037287 -0.038174 6.39077 15.19507 1.08076 -0.883343 0.276935 -0.135017 1.74334 15.05604 0.75674 1.941561 0.349979 -0.418349 1.52364 16.54830 10.02174 0.080595 0.101944 0.234112 4.84329 0.05505 2.96335 0.089286 -0.037075 0.119641 3.26061 11.96366 16.08586 -0.047685 -0.585139 0.034907 1.80534 7.94317 0.62302 -0.862322 -1.902132 1.856671 14.48183 3.11724 8.72091 0.067582 0.164222 -0.116660 4.87207 12.20054 6.08379 0.086687 -0.118590 -0.115370 8.03876 1.25889 11.58189 -0.288707 -0.403032 -0.236829 3.96429 0.70552 9.64233 -0.098487 -0.022789 0.028351 9.27731 13.89819 6.53319 0.008891 -0.064771 -0.239251 16.60829 12.70739 4.01031 -0.137545 -0.026969 -0.231535 9.94811 6.63714 15.35349 0.211441 -0.074097 0.156502 11.96525 5.70655 13.09239 0.530949 -0.072394 0.064415 12.25971 10.36649 5.70496 0.014620 0.030845 0.059679 11.03646 11.14313 7.38677 -0.012677 -0.001225 0.076405 15.13530 5.95864 12.49018 0.142554 0.178760 0.234482 14.87258 2.62663 11.95733 0.121462 -0.071567 0.024342 4.85283 14.49753 12.55250 -0.091643 0.047607 -0.030006 6.61528 1.64063 13.67255 -0.081606 -0.116038 -0.122423 4.33287 7.77353 11.34361 -0.047577 -0.017940 -0.011336 5.73681 9.39210 12.15514 -0.110703 -0.074913 -0.131336 6.31043 11.63846 12.36747 0.217244 0.076276 0.138706 8.48880 11.98860 12.29403 0.027136 0.161231 0.033888 14.77488 16.85688 15.08903 0.115082 0.204827 0.199599 16.89775 5.76210 1.31899 -0.109726 -0.046215 0.164977 13.22169 17.07780 6.38012 -0.028723 0.025799 -0.007621 15.43721 9.27346 11.89366 -0.116387 -0.023333 -0.313977 12.66676 11.32719 16.20779 -0.079747 0.045412 0.098712 9.03308 1.45383 -0.20830 0.801463 -0.164794 0.200010 11.74062 15.70414 11.84272 0.124198 -0.049062 0.125978 4.05652 14.92665 1.31231 -0.021899 -0.002551 -0.142760 10.09785 5.38432 10.99078 0.080279 -0.080018 -0.039638 2.08915 10.19742 17.10922 0.031742 -0.165664 0.082829 8.69831 12.62465 1.12781 0.061082 -0.045303 0.058145 5.83862 1.21083 10.92452 0.130908 -0.022199 -0.056685 ----------------------------------------------------------------------------------- total drift: 0.042376 -0.036745 -0.064547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3212.1454664751 eV energy without entropy= -3212.0464422085 energy(sigma->0) = -3212.11245839 d Force = 0.4287151E-01[ 0.246E-03, 0.855E-01] d Energy = 0.4293692E-01-0.654E-04 d Force = 0.6585370E+02[ 0.658E+02, 0.659E+02] d Ewald = 0.6585388E+02-0.182E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.2641491E+00 (-0.1760178E+02) number of electron 1496.0000007 magnetization augmentation part 61.2614585 magnetization free energy = -0.321240960986E+04 energy without entropy= -0.321232559175E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.4112481E+00 (-0.4559488E+00) number of electron 1496.0000010 magnetization augmentation part 61.2903310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4154 0.4154 free energy = -0.321282085799E+04 energy without entropy= -0.321271920371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.2449965E-01 (-0.1152638E+00) number of electron 1496.0000007 magnetization augmentation part 61.2498517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5523 0.9457 0.1590 free energy = -0.321279635835E+04 energy without entropy= -0.321275350924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5400260E-01 (-0.1922692E-01) number of electron 1496.0000008 magnetization augmentation part 61.2780420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5355 1.0773 0.3720 0.1572 free energy = -0.321274235575E+04 energy without entropy= -0.321264790779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 5) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.1474903E-01 (-0.4110322E-01) number of electron 1496.0000009 magnetization augmentation part 61.2810170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 1.3738 0.8389 0.1556 0.1720 free energy = -0.321272760672E+04 energy without entropy= -0.321261680587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 6) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.1218469E-01 (-0.3106382E-01) number of electron 1496.0000006 magnetization augmentation part 61.1435370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 2.0947 0.9560 0.1857 0.1472 0.1178 free energy = -0.321273979141E+04 energy without entropy= -0.321255922255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 7) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.3005614E-01 (-0.1175201E+00) number of electron 1496.0000007 magnetization augmentation part 61.2718036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6393 2.1705 0.9666 0.2591 0.1843 0.1418 0.1132 free energy = -0.321270973527E+04 energy without entropy= -0.321254560779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 8) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.8342831E-03 (-0.1033444E-01) number of electron 1496.0000009 magnetization augmentation part 61.2732590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 2.2645 0.8830 0.8830 0.1980 0.1429 0.1341 0.1341 free energy = -0.321271056955E+04 energy without entropy= -0.321255993105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 9) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) : 0.6816145E-03 (-0.1500963E-02) number of electron 1496.0000008 magnetization augmentation part 61.2719715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 2.2853 0.9698 0.9698 0.4007 0.1962 0.1437 0.1314 0.1314 free energy = -0.321270988794E+04 energy without entropy= -0.321255820151E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 10) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.3371190E-03 (-0.6389130E-03) number of electron 1496.0000008 magnetization augmentation part 61.2700271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 2.3110 1.1410 1.1410 0.6572 0.1316 0.1316 0.1443 0.2315 0.1958 free energy = -0.321270955082E+04 energy without entropy= -0.321254969108E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.5323711E-03 (-0.4028661E-03) number of electron 1496.0000008 magnetization augmentation part 61.2711322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 2.3463 1.2549 1.2549 0.7716 0.4473 0.1316 0.1316 0.1440 0.1954 0.2123 free energy = -0.321270901845E+04 energy without entropy= -0.321255582796E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 12) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.2943375E-03 (-0.9458345E-04) number of electron 1496.0000008 magnetization augmentation part 61.2699387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 2.3763 1.4295 1.1572 0.6982 0.6982 0.3228 0.1316 0.1316 0.1441 0.1946 0.2099 free energy = -0.321270872411E+04 energy without entropy= -0.321255644784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 13) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1818552E-03 (-0.3330198E-04) number of electron 1496.0000008 magnetization augmentation part 61.2703951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 2.4106 1.3679 1.1388 0.9676 0.9676 0.4312 0.2679 0.1316 0.1316 0.1441 0.1949 0.2083 free energy = -0.321270854226E+04 energy without entropy= -0.321255611366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 14) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) : 0.2007967E-03 (-0.2286847E-04) number of electron 1496.0000008 magnetization augmentation part 61.2703980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 2.4227 1.2092 1.2092 1.0886 1.0886 0.4454 0.3333 0.1316 0.1316 0.1441 0.1948 0.2091 0.2496 free energy = -0.321270834146E+04 energy without entropy= -0.321255852020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 15) --------------------------------------- eigenvalue-minimisations : 1755 total energy-change (2. order) : 0.1478263E-03 (-0.1529225E-04) number of electron 1496.0000008 magnetization augmentation part 61.2703149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 2.4217 1.2968 1.2968 1.0746 1.0746 0.4544 0.4544 0.2694 0.1316 0.1316 0.1441 0.2105 0.1943 0.1834 free energy = -0.321270819363E+04 energy without entropy= -0.321255993769E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 16) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) : 0.1120487E-03 (-0.4519537E-05) number of electron 1496.0000008 magnetization augmentation part 61.2706467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.4046 1.4573 1.4573 1.1199 1.1199 0.5477 0.5477 0.3505 0.2633 0.1316 0.1316 0.1441 0.2066 0.1954 0.1848 free energy = -0.321270808158E+04 energy without entropy= -0.321256103362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 17) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.2146693E-03 (-0.3334521E-05) number of electron 1496.0000008 magnetization augmentation part 61.2708431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.3934 1.5313 1.5313 1.1189 1.1189 0.5982 0.5982 0.4046 0.3109 0.2522 0.1316 0.1316 0.1441 0.1947 0.2095 0.1683 free energy = -0.321270786691E+04 energy without entropy= -0.321256317137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 18) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) : 0.1145337E-03 (-0.1856889E-05) number of electron 1496.0000008 magnetization augmentation part 61.2709821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 2.4044 1.6228 1.6228 1.0152 1.1235 1.1235 0.7586 0.7586 0.4534 0.3329 0.2583 0.1316 0.1316 0.1441 0.1949 0.2084 0.1745 free energy = -0.321270775238E+04 energy without entropy= -0.321256424174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 19) --------------------------------------- eigenvalue-minimisations : 1404 total energy-change (2. order) :-0.1238087E-03 (-0.1180946E-05) number of electron 1496.0000008 magnetization augmentation part 61.2707793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 4.9316 2.4268 1.9775 1.9775 1.1465 1.1465 0.8470 0.8470 0.5767 0.4645 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270787619E+04 energy without entropy= -0.321256285579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 20) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.9570364E-03 ( 0.9498051E-04) number of electron 1496.0000008 magnetization augmentation part 61.2697973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 7.8593 2.4874 1.9732 1.9732 1.0629 1.0629 0.8444 0.8444 0.6714 0.6714 0.4625 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270883323E+04 energy without entropy= -0.321255251505E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 21) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.7494185E-03 (-0.6985513E-04) number of electron 1496.0000008 magnetization augmentation part 61.2703647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 7.2357 2.4900 2.0348 1.9375 1.0842 1.0842 0.8412 0.8412 0.7398 0.7398 0.4628 0.3408 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270958264E+04 energy without entropy= -0.321254764482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 22) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1747239E-03 (-0.1482051E-04) number of electron 1496.0000008 magnetization augmentation part 61.2701397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 5.9993 2.5681 2.2002 1.7110 1.1314 1.0271 1.0271 0.8008 0.8008 0.7662 0.7662 0.4746 0.4719 0.3345 0.2586 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 free energy = -0.321270940792E+04 energy without entropy= -0.321254895344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 23) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) : 0.4312161E-03 (-0.2021664E-04) number of electron 1496.0000008 magnetization augmentation part 61.2698611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 3.9136 3.9136 2.6340 2.3016 1.6072 1.0339 1.0339 0.8106 0.8106 0.8404 0.8404 0.6287 0.6287 0.4631 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270897670E+04 energy without entropy= -0.321255215942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 24) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) : 0.1149866E-02 ( 0.9878072E-04) number of electron 1496.0000008 magnetization augmentation part 61.2710071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 4.4060 4.4060 2.6235 2.2764 1.6068 1.0300 1.0300 0.8093 0.8093 0.8320 0.8320 0.6328 0.6328 0.4628 0.3345 0.3634 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270782684E+04 energy without entropy= -0.321256328879E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 25) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.9530658E-03 (-0.6897962E-04) number of electron 1496.0000009 magnetization augmentation part 61.2725395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0059 3.4903 3.4903 2.7276 2.3934 1.5370 0.8333 0.7964 0.7964 1.1084 1.0047 0.8697 0.8697 0.7777 0.7777 0.6267 0.4633 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270687377E+04 energy without entropy= -0.321257194709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 26) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.9797405E-03 (-0.5091983E-04) number of electron 1496.0000008 magnetization augmentation part 61.2707916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 7.1929 2.7865 2.3810 1.4459 1.4459 1.5020 1.2909 0.8656 0.8656 0.9572 0.9572 0.8652 0.8652 0.8367 0.5976 0.5976 0.4633 0.3345 0.2586 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 free energy = -0.321270785351E+04 energy without entropy= -0.321256229762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 27) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1061021E-02 ( 0.1191874E-03) number of electron 1496.0000008 magnetization augmentation part 61.2699311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 7.3957 2.6679 2.3418 1.3412 1.3412 1.7034 1.7034 1.0620 1.0620 1.1493 0.8154 0.8154 0.9037 0.8251 0.8251 0.6561 0.6561 0.4633 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270891453E+04 energy without entropy= -0.321255145810E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 28) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) :-0.2149947E-03 (-0.3387226E-04) number of electron 1496.0000008 magnetization augmentation part 61.2700294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 8.1533 2.7716 2.3781 1.7622 1.7622 1.2735 1.2735 1.1805 1.0265 1.0265 0.8053 0.8053 0.9146 0.7716 0.7716 0.6417 0.6417 0.4663 0.4598 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270912953E+04 energy without entropy= -0.321255057636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 29) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.4477591E-03 (-0.1568523E-04) number of electron 1496.0000008 magnetization augmentation part 61.2703554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 8.7451 2.7974 2.3876 1.7660 1.7660 1.2272 1.2272 1.1770 1.0252 1.0252 0.9227 0.7936 0.7936 0.7661 0.7661 0.6621 0.6621 0.4633 0.4877 0.4877 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 free energy = -0.321270957729E+04 energy without entropy= -0.321254770835E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 30) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.2860717E-04 (-0.4044976E-05) number of electron 1496.0000008 magnetization augmentation part 61.2704062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 8.6379 2.8253 2.3953 1.7518 1.7518 1.2422 1.2422 1.1832 1.0228 1.0228 0.9311 0.7835 0.7835 0.7634 0.7634 0.6536 0.6536 0.4633 0.4420 0.4420 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 0.0207 free energy = -0.321270960589E+04 energy without entropy= -0.321254767259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 31) --------------------------------------- eigenvalue-minimisations : 1179 total energy-change (2. order) : 0.3327249E-04 (-0.1917771E-06) number of electron 1496.0000008 magnetization augmentation part 61.2703795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 7.5833 2.8015 2.3435 1.7554 1.7554 1.3299 1.3299 1.1826 0.9846 0.9846 0.9199 0.7727 0.7727 0.7939 0.7939 0.6642 0.6642 0.5931 0.5931 0.4633 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 0.2585 0.2585 free energy = -0.321270957262E+04 energy without entropy= -0.321254786576E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 32) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) : 0.5024950E-03 (-0.2217738E-04) number of electron 1496.0000008 magnetization augmentation part 61.2700538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 5.5483 2.8150 2.3905 1.3957 1.3957 1.7169 1.7169 1.1310 1.2177 0.9578 0.9578 0.9928 0.9928 0.9387 0.7385 0.7385 0.7636 0.7636 0.6396 0.6396 0.4632 0.4933 0.3345 0.2586 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2047 free energy = -0.321270907013E+04 energy without entropy= -0.321255122616E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 33) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.4847393E-03 (-0.3697794E-04) number of electron 1496.0000008 magnetization augmentation part 61.2700913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 5.4837 2.8236 2.3998 1.3878 1.3878 1.1912 1.7142 1.7142 1.2180 0.9500 0.9500 0.9955 0.9955 0.9362 0.7370 0.7370 0.7639 0.7639 0.6406 0.6406 0.4632 0.4892 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 0.2039 0.0442 free energy = -0.321270858539E+04 energy without entropy= -0.321255568663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 34) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) : 0.1268912E-04 (-0.9500301E-05) number of electron 1496.0000008 magnetization augmentation part 61.2701465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9489 5.2653 2.8134 2.3891 1.4146 1.4146 1.7101 1.7101 1.1714 1.2217 1.0123 1.0123 0.9419 0.9419 0.9395 0.7395 0.7395 0.7714 0.7714 0.6384 0.6384 0.4632 0.4886 0.3345 0.2586 0.2084 0.1949 0.1316 0.1316 0.1441 0.1748 0.2123 0.1689 0.1467 free energy = -0.321270857270E+04 energy without entropy= -0.321255581620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 35) --------------------------------------- eigenvalue-minimisations : 1314 total energy-change (2. order) : 0.6648153E-04 (-0.5681493E-06) number of electron 1496.0000008 magnetization augmentation part 61.2701753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 5.6198 2.8735 2.3976 1.4898 1.4898 1.6950 1.6950 1.2699 0.7851 0.7851 0.9953 0.9953 0.9368 0.9368 0.9317 0.7445 0.7445 0.7720 0.7720 0.6371 0.6371 0.4631 0.4787 0.2008 0.3345 0.2586 0.1316 0.1316 0.1441 0.2084 0.1949 0.1748 0.2620 0.2620 free energy = -0.321270850622E+04 energy without entropy= -0.321255646156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 36) --------------------------------------- eigenvalue-minimisations : 1215 total energy-change (2. order) :-0.6423841E-04 (-0.4126621E-06) number of electron 1496.0000008 magnetization augmentation part 61.2701368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 4.9538 2.9185 1.7584 2.3997 1.3311 1.3311 1.7101 1.7101 1.2526 0.9246 0.9246 0.9931 0.9931 0.7513 0.7513 0.9276 0.5679 0.5679 0.7799 0.7799 0.6326 0.6326 0.2012 0.4629 0.4687 0.3345 0.1316 0.1316 0.1441 0.2586 0.1949 0.2084 0.1748 0.3239 0.3239 free energy = -0.321270857046E+04 energy without entropy= -0.321255575507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 37) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) : 0.1366441E-03 (-0.2049676E-05) number of electron 1496.0000008 magnetization augmentation part 61.2702425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 4.4203 4.4203 2.9592 2.4490 1.6865 1.6865 1.2524 1.2524 1.0166 1.0166 1.2357 0.9398 0.9398 0.9789 0.9789 0.9217 0.7408 0.7408 0.7885 0.7258 0.6620 0.6620 0.2011 0.4713 0.4713 0.5247 0.4633 0.3345 0.1316 0.1316 0.1441 0.2586 0.2084 0.1949 0.1748 0.3442 free energy = -0.321270843381E+04 energy without entropy= -0.321255728017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 38) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1355376E-03 (-0.2476080E-05) number of electron 1496.0000008 magnetization augmentation part 61.2703876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 6.4364 3.0281 2.5722 2.5722 2.4720 1.7513 1.0581 1.0581 1.4442 1.3135 1.0751 1.0751 1.0001 1.0001 0.9279 0.7780 0.7780 0.6648 0.6648 0.7740 0.7740 0.6571 0.6571 0.2011 0.5015 0.5015 0.5262 0.4633 0.3345 0.1316 0.1316 0.1441 0.2586 0.2084 0.1949 0.1748 0.3774 free energy = -0.321270829827E+04 energy without entropy= -0.321255880527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 39) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) :-0.1055772E-03 (-0.3590237E-05) number of electron 1496.0000008 magnetization augmentation part 61.2702896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 10.6914 2.8937 2.8937 3.1270 2.4475 1.7511 1.7511 1.0436 1.0436 1.2487 1.2487 1.1949 0.8849 0.8849 0.6858 0.6858 0.8820 0.8820 0.7476 0.7476 0.6355 0.6355 0.7760 0.6932 0.6932 0.2011 0.5478 0.4632 0.3345 0.1316 0.1316 0.1441 0.2586 0.2084 0.1949 0.1748 0.4062 0.4062 free energy = -0.321270840385E+04 energy without entropy= -0.321255734881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 40) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.6010334E-03 (-0.5052520E-04) number of electron 1496.0000008 magnetization augmentation part 61.2700405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 12.0618 3.2831 2.9484 2.9484 2.4647 1.7070 1.7070 1.0421 1.0421 1.2727 1.2727 1.2393 0.9147 0.9147 0.9642 0.9642 0.7027 0.7027 0.8659 0.8659 0.8126 0.5896 0.5896 0.6251 0.6251 0.2011 0.5507 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.3345 0.4634 0.4463 0.4220 0.4220 free energy = -0.321270900488E+04 energy without entropy= -0.321255132224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 41) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.2914645E-03 (-0.3264958E-04) number of electron 1496.0000008 magnetization augmentation part 61.2701909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 12.2443 3.2922 3.0186 3.0186 2.4556 1.8355 1.6353 1.0415 1.0415 1.3106 1.3106 1.2250 0.9069 0.9069 0.9538 0.9538 0.8942 0.8942 0.7033 0.7033 0.7928 0.5777 0.5777 0.6201 0.6201 0.2011 0.5188 0.5188 0.4633 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.3345 0.3665 0.3665 0.2883 free energy = -0.321270929635E+04 energy without entropy= -0.321254950039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 42) --------------------------------------- eigenvalue-minimisations : 1908 total energy-change (2. order) : 0.6650532E-04 (-0.3814680E-05) number of electron 1496.0000008 magnetization augmentation part 61.2701269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 12.2216 3.0548 3.0548 3.2504 2.4408 1.9514 1.0412 1.0412 1.5280 1.2523 1.2523 1.3054 0.9242 0.9242 0.9552 0.9552 0.7086 0.7086 0.8529 0.8529 0.7518 0.6754 0.6368 0.6368 0.5694 0.5694 0.2011 0.4633 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.3345 0.4247 0.4247 0.3991 0.3764 0.3764 free energy = -0.321270922984E+04 energy without entropy= -0.321255010621E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 43) --------------------------------------- eigenvalue-minimisations : 1260 total energy-change (2. order) : 0.6730619E-04 (-0.6628365E-06) number of electron 1496.0000008 magnetization augmentation part 61.2700772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 11.7751 3.3444 3.3444 3.2832 2.4420 2.0851 1.0394 1.0394 1.2862 1.2862 1.3913 1.3913 1.0322 1.0322 0.8782 0.8782 0.9355 0.9355 0.9129 0.6782 0.6782 0.8241 0.8241 0.5969 0.5969 0.2011 0.6206 0.6206 0.5420 0.5420 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.4633 0.3345 0.4081 0.4081 0.3874 free energy = -0.321270916254E+04 energy without entropy= -0.321255063141E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 44) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) : 0.4178853E-03 (-0.1433385E-04) number of electron 1496.0000008 magnetization augmentation part 61.2701097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 12.0391 3.5649 3.5649 3.3906 2.4648 2.0879 1.5317 1.5317 1.0389 1.0389 1.2982 1.2982 1.1554 1.1554 0.8939 0.8939 0.9754 0.9438 0.9438 0.6851 0.6851 0.8503 0.2011 0.5893 0.5893 0.7169 0.7169 0.6359 0.6359 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.4633 0.3345 0.4719 0.4719 0.4319 0.4319 0.3914 free energy = -0.321270874465E+04 energy without entropy= -0.321255427254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 45) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) : 0.2357510E-03 (-0.7590572E-05) number of electron 1496.0000008 magnetization augmentation part 61.2702250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 12.0510 3.5546 3.5546 3.3934 2.4659 2.0858 1.5267 1.5267 1.0389 1.0389 1.2972 1.2972 1.1601 1.1601 0.8933 0.8933 0.9757 0.9382 0.9382 0.6848 0.6848 0.8510 0.2011 0.7188 0.7188 0.5900 0.5900 0.6349 0.6349 0.0354 0.1316 0.1316 0.1441 0.1949 0.2084 0.1748 0.2586 0.4633 0.3345 0.4748 0.4748 0.4306 0.4306 0.3913 free energy = -0.321270850890E+04 energy without entropy= -0.321255668818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 46) --------------------------------------- eigenvalue-minimisations : 1314 total energy-change (2. order) :-0.2094163E-04 (-0.1092924E-05) number of electron 1496.0000008 magnetization augmentation part 61.2702013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 8.7752 8.7752 3.7444 3.1720 2.2358 2.2358 2.2718 1.6446 0.8231 0.8231 1.1499 1.1499 1.0866 1.0866 0.8360 0.8360 0.1756 0.3901 0.3901 0.8606 0.8606 0.6478 0.6478 0.7370 0.7370 0.6465 0.6465 0.4627 0.4627 0.0391 0.5019 0.4190 0.3560 0.3333 0.1081 0.1301 0.1727 0.1824 0.2037 0.2587 free energy = -0.321270852984E+04 energy without entropy= -0.321255642317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 47) --------------------------------------- eigenvalue-minimisations : 1458 total energy-change (2. order) :-0.1792360E-03 (-0.2624592E-05) number of electron 1496.0000008 magnetization augmentation part 61.2700956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 8.4842 8.4842 4.0123 2.9927 2.2049 2.2049 2.2535 1.7650 1.1802 1.1802 0.8293 0.8293 1.0089 1.0089 0.8416 0.8416 1.0507 0.1574 0.1852 0.1852 0.8336 0.6560 0.6560 0.7017 0.7017 0.7020 0.2906 0.2906 0.0525 0.4871 0.4871 0.5685 0.4992 0.4308 0.1378 0.3373 0.3010 0.1742 0.2603 0.2343 0.2070 free energy = -0.321270870908E+04 energy without entropy= -0.321255468556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 48) --------------------------------------- eigenvalue-minimisations : 1674 total energy-change (2. order) :-0.9769955E-04 (-0.2197409E-05) number of electron 1496.0000008 magnetization augmentation part 61.2700553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 8.4741 8.4741 3.9936 2.9160 2.2495 2.2495 2.3418 1.7199 1.2407 1.2407 0.8304 0.8304 1.0083 1.0083 1.0395 1.0395 0.8456 0.8456 0.2414 0.2250 0.0792 0.6951 0.6951 0.7152 0.6441 0.6441 0.2986 0.2986 0.5753 0.4880 0.4880 0.0447 0.5030 0.4306 0.3357 0.2380 0.2380 0.1518 0.1754 0.2578 0.2409 0.2073 free energy = -0.321270880678E+04 energy without entropy= -0.321255384601E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 49) --------------------------------------- eigenvalue-minimisations : 1062 total energy-change (2. order) : 0.8038245E-05 (-0.3647905E-06) number of electron 1496.0000008 magnetization augmentation part 61.2700553 magnetization free energy = -0.321270879874E+04 energy without entropy= -0.321255396293E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3359 2 -54.2361 3 -54.6308 4 -53.9099 5 -53.7751 6 -54.3188 7 -56.7217 8 -56.6753 9 -55.9817 10 -54.0554 11 -55.5957 12 -54.0021 13 -53.7411 14 -53.7092 15 -53.9641 16 -54.9068 17 -54.6016 18 -55.3186 19 -54.2814 20 -54.1555 21 -54.2051 22 -54.1444 23 -55.6828 24 -55.7127 25 -53.9875 26 -54.0288 27 -54.0376 28 -54.0961 29 -54.2788 30 -54.7159 31 -54.3202 32 -54.0055 33 -54.7713 34 -54.4505 35 -55.9834 36 -55.3739 37 -54.0972 38 -53.9262 39 -53.9318 40 -53.8199 41 -53.9163 42 -53.6244 43 -53.8080 44 -55.0516 45 -55.0295 46 -54.8993 47 -54.8104 48 -54.6870 49 -55.0808 50 -57.1807 51 -57.1400 52 -57.9367 53 -54.2909 54 -53.9606 55 -54.1385 56 -53.8151 57 -53.6152 58 -53.9929 59 -54.7209 60 -54.6437 61 -55.4071 62 -54.3299 63 -54.1153 64 -54.3999 65 -54.2085 66 -55.5777 67 -55.2705 68 -53.8706 69 -53.8689 70 -53.9012 71 -53.8864 72 -54.0136 73 -54.1645 74 -53.6461 75 -53.0412 76 -53.1921 77 -53.0550 78 -55.0710 79 -55.1839 80 -53.6769 81 -53.6393 82 -53.7979 83 -53.5996 84 -53.3022 85 -53.4540 86 -54.7821 87 -54.4916 88 -54.1745 89 -53.5724 90 -54.5061 91 -54.0067 92 -54.1856 93 -56.5567 94 -57.0101 95 -56.3556 96 -54.8427 97 -54.1258 98 -53.9932 99 -54.2553 100 -54.6421 101 -54.2937 102 -54.5198 103 -55.0336 104 -55.3858 105 -54.3162 106 -54.0619 107 -54.4483 108 -54.2950 109 -55.6694 110 -55.5491 111 -54.2160 112 -54.5827 113 -53.9923 114 -53.9988 115 -54.3782 116 -54.2393 117 -53.8752 118 -54.1496 119 -53.4803 120 -54.2801 121 -54.5165 122 -54.6618 123 -53.3269 124 -53.5914 125 -53.4269 126 -53.7870 127 -53.1711 128 -53.1479 129 -55.1631 130 -54.9160 131 -54.5903 132 -54.4734 133 -54.7123 134 -54.6861 135 -54.8176 136 -56.8176 137 -57.2105 138 -56.2490 139 -54.6610 140 -54.4983 141 -54.2489 142 -54.5493 143 -53.8541 144 -54.1076 145 -54.9364 146 -54.5960 147 -55.0334 148 -53.8516 149 -53.8087 150 -53.7891 151 -53.5792 152 -53.9222 153 -55.5539 154 -54.0902 155 -54.0081 156 -53.9789 157 -53.7982 158 -54.3159 159 -54.1417 160 -53.7144 161 -53.1332 162 -53.3454 163 -53.1670 164 -55.1307 165 -55.6231 166 -54.2140 167 -54.0922 168 -54.1907 169 -54.2542 170 -53.0227 171 -53.3258 172 -55.3082 173 -54.4081 174 -54.5315 175 -54.3951 176 -54.2587 177 -54.2837 178 -54.4918 179 -56.7990 180 -56.5942 181 -57.3170 182 -53.6790 183 -53.5090 184 -53.4917 185 -53.2990 186 -53.1931 187 -53.3380 188 -54.1147 189 -53.9284 190 -54.8726 191 -54.1572 192 -53.9116 193 -53.9544 194 -53.8515 195 -55.3243 196 -55.3588 197 -54.2628 198 -54.1427 199 -53.9471 200 -54.3789 201 -54.6072 202 -54.4712 203 -54.7125 204 -54.3760 205 -55.2483 206 -53.8001 207 -54.3019 208 -55.7652 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-0.002903 -0.058848 9.68965 14.88462 2.20973 0.116455 -0.113251 0.045230 9.98867 15.38584 4.55145 0.078203 0.001034 0.001146 6.18373 11.07619 8.18400 0.034183 -0.104021 -0.085265 8.50588 11.49701 7.43306 0.047485 -0.040187 0.029711 7.38155 15.44489 6.47610 -0.119556 -0.159275 0.010572 4.96727 15.00295 6.88409 -0.026237 -0.298909 -0.037604 0.81594 14.66946 5.66314 0.141459 -0.120612 -0.176014 2.41901 11.25961 7.02520 0.092060 0.081112 -0.016635 1.04256 10.53896 5.23608 -0.095680 -0.249960 -0.052619 0.97582 9.01101 1.92601 -0.029015 -0.002494 0.122101 16.83111 10.07569 3.75264 -0.012177 0.007019 -0.016377 -0.02558 13.85789 1.72961 0.075014 -0.049885 0.027360 1.23180 12.77042 -0.12843 0.024011 -0.090983 -0.018657 2.90957 0.28203 6.20334 -0.082801 0.466963 -0.136071 3.35721 15.95475 5.48392 0.105858 -0.133851 0.440934 4.05894 16.52544 7.09701 -0.317025 -0.052625 -0.382497 2.93618 11.73404 9.29492 0.125144 -0.014834 -0.240814 1.44830 12.58523 9.63216 0.030077 -0.081564 0.106374 2.95329 13.05446 10.41949 0.152794 0.094518 -0.009102 6.52513 3.95286 8.12379 0.188256 -0.037165 -0.103000 5.75119 2.22002 10.85565 -0.029614 0.028000 -0.055608 0.31543 4.60744 16.50381 -0.105361 0.324175 0.058490 16.05821 6.95313 3.18277 -0.384729 -0.237141 -0.178658 0.42963 12.22479 14.03439 0.108436 -0.066275 0.134916 8.90743 16.58064 9.31398 -0.043029 0.033957 -0.001936 14.30514 11.37861 12.02816 0.126405 -0.451766 -0.319507 16.59125 7.55264 10.73060 -1.113712 0.931493 0.017643 13.44722 5.51448 6.21426 -0.045428 -0.011086 0.033408 4.57428 4.97807 3.97443 0.027420 -0.119186 -0.078959 8.14848 3.13319 15.47257 -0.346863 -0.043867 0.108388 10.40694 -0.03150 0.89610 1.052154 -0.235169 -0.023585 14.81772 15.51311 1.94761 -0.149708 0.009811 -0.130397 16.31825 8.60370 0.13141 0.068766 -0.008227 -0.136215 6.38194 15.21408 1.08323 -0.364368 0.159278 0.073465 1.75453 15.05597 0.75071 -0.330924 -0.050232 0.158810 1.52146 16.54879 10.02326 0.067186 0.015208 0.121155 4.84654 0.05807 2.98197 0.121416 -0.088074 0.073041 3.25439 11.94974 16.09306 -0.032824 -0.516727 0.036728 1.79551 7.92077 0.64118 -0.117684 -0.049543 -0.033242 14.49065 3.12977 8.73315 0.083848 0.034130 -0.098962 4.89422 12.17516 6.07784 0.057106 -0.058874 -0.158788 8.03808 1.24108 11.57495 1.315628 0.596337 0.296536 3.96353 0.72495 9.64323 0.296465 -0.308203 0.296978 9.27156 13.91170 6.52561 0.020735 -0.113566 -0.194564 16.60083 12.70117 4.00932 -0.158183 0.018646 -0.134829 9.95485 6.64403 15.38368 0.077268 0.020965 0.099913 11.97258 5.70808 13.07638 0.481861 -0.093691 0.112726 12.24837 10.36658 5.70715 0.013059 0.051263 0.059302 11.03584 11.14210 7.39790 -0.022403 0.008767 0.063840 15.14358 5.96708 12.50016 0.156693 0.164964 0.120082 14.87901 2.62359 11.96787 0.125616 -0.059445 -0.049873 4.85586 14.49862 12.55454 -0.081285 0.029589 -0.043560 6.60221 1.64879 13.65806 0.012970 -0.120178 -0.086123 4.32517 7.76203 11.34395 -0.025771 -0.018050 0.025867 5.72464 9.38444 12.14747 -0.131485 -0.080754 -0.114519 6.32394 11.63300 12.37138 0.203483 0.030596 0.087467 8.50078 12.00550 12.28959 -0.038970 0.170424 0.117649 14.78219 16.85934 15.09264 0.086190 0.149739 0.203105 16.89278 5.76554 1.32019 0.081488 -0.209355 -0.034359 13.21370 17.08005 6.38180 -0.040304 -0.020884 0.001025 15.43533 9.27200 11.88598 -0.112854 0.029017 -0.240415 12.65551 11.32580 16.20834 -0.103754 0.031911 0.007877 9.03144 1.46735 -0.19539 0.167435 0.081974 -0.053743 11.74769 15.70194 11.84133 0.096326 -0.026746 0.132319 4.04716 14.93667 1.31612 0.161272 -0.121800 0.141629 10.09654 5.38266 11.00040 0.098370 -0.013637 -0.097689 2.08609 10.18299 17.11644 0.065208 -0.145823 0.008471 8.71449 12.62749 1.12312 -0.014929 -0.142041 -0.034197 5.84563 1.20986 10.92571 0.324945 -0.196215 0.006792 ----------------------------------------------------------------------------------- total drift: 0.075561 -0.047746 -0.037456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3212.7087987400 eV energy without entropy= -3212.5539629254 energy(sigma->0) = -3212.65718680 d Force = 0.5507239E+00[ 0.308E+00, 0.793E+00] d Energy = 0.5633323E+00-0.126E-01 d Force = 0.1567889E+03[ 0.156E+03, 0.157E+03] d Ewald = 0.1567954E+03-0.645E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.563332 1 .order -0.550724 -0.793046 -0.308402 (g-gl).g = 0.315E+01 g.g = 0.309E+01 gl.gl = 0.309E+01 g(Force) = 0.309E+01 g(Stress)= 0.000E+00 ortho = 0.240E-02 gamma = 1.01983 trial = 0.25625 opt step = 0.38814 (harmonic = 0.41932) maximal distance =0.05779183 next E = -3212.789879 (d E = -0.64441) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.1653937E-01 (-0.4665914E+01) number of electron 1495.9999959 magnetization augmentation part 61.2705190 magnetization free energy = -0.321272534615E+04 energy without entropy= -0.321257779649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.1052866E+00 (-0.1135235E+00) number of electron 1495.9999962 magnetization augmentation part 61.2726294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4210 0.4210 free energy = -0.321283063280E+04 energy without entropy= -0.321267501390E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.4608231E-02 (-0.2352651E-01) number of electron 1495.9999960 magnetization augmentation part 61.2767077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5538 0.9556 0.1520 free energy = -0.321282602457E+04 energy without entropy= -0.321272744841E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.1850177E-01 (-0.7191982E-02) number of electron 1495.9999961 magnetization augmentation part 61.2746553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 1.0824 0.3268 0.1450 free energy = -0.321280752280E+04 energy without entropy= -0.321271834304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 5) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1065183E-01 (-0.1000620E-01) number of electron 1495.9999961 magnetization augmentation part 61.2610921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6201 1.3504 0.8154 0.1800 0.1346 free energy = -0.321279687097E+04 energy without entropy= -0.321268891052E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 6) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) : 0.1882824E-02 (-0.2842159E-02) number of electron 1495.9999961 magnetization augmentation part 61.2746014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6800 1.7663 0.9485 0.3610 0.1880 0.1362 free energy = -0.321279498814E+04 energy without entropy= -0.321268913701E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 7) --------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.7327990E-02 (-0.9566786E-02) number of electron 1495.9999961 magnetization augmentation part 61.2271612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.8501 0.7716 0.7716 0.1919 0.1365 0.0863 free energy = -0.321280231614E+04 energy without entropy= -0.321267540169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 8) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.4202324E-02 (-0.7193139E-02) number of electron 1495.9999962 magnetization augmentation part 61.2833063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.2451 0.8699 0.7210 0.1988 0.1572 0.1358 0.1053 free energy = -0.321279811381E+04 energy without entropy= -0.321270112878E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 9) --------------------------------------- eigenvalue-minimisations : 2619 total energy-change (2. order) : 0.6683538E-02 (-0.3167561E-02) number of electron 1495.9999961 magnetization augmentation part 61.2627802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6099 2.2634 0.8187 0.8187 0.4011 0.1938 0.1471 0.1363 0.1001 free energy = -0.321279143027E+04 energy without entropy= -0.321268560589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 10) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4778892E-03 (-0.4199516E-03) number of electron 1495.9999961 magnetization augmentation part 61.2672312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.2952 1.0271 1.0271 0.6014 0.2067 0.1934 0.1484 0.1358 0.1009 free energy = -0.321279190816E+04 energy without entropy= -0.321268494554E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 11) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.6372116E-04 (-0.1462369E-03) number of electron 1495.9999961 magnetization augmentation part 61.2682636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.3210 1.1405 1.1405 0.5891 0.4571 0.2026 0.1871 0.1463 0.1359 0.1007 free energy = -0.321279184444E+04 energy without entropy= -0.321268745809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 12) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.4312562E-05 (-0.7371173E-04) number of electron 1495.9999961 magnetization augmentation part 61.2686313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6599 2.3437 1.2753 1.2753 0.6868 0.6868 0.2323 0.1008 0.1359 0.1471 0.1958 0.1796 free energy = -0.321279184875E+04 energy without entropy= -0.321268881533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 13) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) : 0.4414194E-04 (-0.4664107E-04) number of electron 1495.9999961 magnetization augmentation part 61.2680465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 2.3760 1.5843 1.1509 0.7632 0.7632 0.4176 0.1007 0.1359 0.1470 0.2101 0.1935 0.1763 free energy = -0.321279180461E+04 energy without entropy= -0.321268751265E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 14) --------------------------------------- eigenvalue-minimisations : 1746 total energy-change (2. order) : 0.1840024E-04 (-0.1265369E-04) number of electron 1495.9999961 magnetization augmentation part 61.2682577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6827 2.4387 1.7742 1.0206 1.0206 0.7367 0.6098 0.3128 0.1007 0.1359 0.1470 0.2097 0.1928 0.1752 free energy = -0.321279178621E+04 energy without entropy= -0.321268730806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 15) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) : 0.6736940E-05 (-0.4040567E-05) number of electron 1495.9999961 magnetization augmentation part 61.2682577 magnetization free energy = -0.321279177948E+04 energy without entropy= -0.321268764679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.3178 2 -54.2162 3 -54.6012 4 -53.8821 5 -53.7352 6 -54.3097 7 -56.7067 8 -56.6589 9 -55.9747 10 -54.0818 11 -55.6124 12 -54.0190 13 -53.7589 14 -53.7379 15 -53.9819 16 -54.9233 17 -54.6239 18 -55.3349 19 -54.2977 20 -54.1710 21 -54.2170 22 -54.1571 23 -55.6934 24 -55.7264 25 -53.9981 26 -54.0448 27 -54.0509 28 -54.1113 29 -54.2943 30 -54.7378 31 -54.3277 32 -54.0158 33 -54.7844 34 -54.4580 35 -55.9911 36 -55.3874 37 -54.1055 38 -53.9378 39 -53.9459 40 -53.8317 41 -53.9304 42 -53.6375 43 -53.8173 44 -55.0604 45 -55.0347 46 -54.9007 47 -54.8169 48 -54.6930 49 -55.0885 50 -57.1849 51 -57.1467 52 -57.9427 53 -54.3011 54 -53.9725 55 -54.1472 56 -53.8247 57 -53.6255 58 -54.0012 59 -54.7281 60 -54.6524 61 -55.4108 62 -54.3331 63 -54.1174 64 -54.4034 65 -54.2122 66 -55.5805 67 -55.2688 68 -53.8673 69 -53.8642 70 -53.9000 71 -53.8857 72 -54.0116 73 -54.1649 74 -53.6591 75 -53.0504 76 -53.2051 77 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233 -55.2665 234 -54.2107 235 -54.0828 236 -54.2149 237 -54.2064 238 -55.4857 239 -55.5733 240 -54.4119 241 -54.7966 242 -54.8373 243 -54.9803 244 -56.4264 245 -54.0546 246 -54.6670 247 -54.3934 248 -54.5480 249 -54.0137 250 -54.6112 251 -55.2221 252 -53.9245 253 -53.6526 254 -53.9101 255 -53.8889 256 -53.0260 257 -53.3732 258 -54.9710 259 -37.7140 260 -37.3202 261 -35.2691 262 -37.6161 263 -37.0672 264 -37.1781 265 -37.9933 266 -37.9859 267 -37.5513 268 -37.5987 269 -37.6218 270 -37.5638 271 -37.2862 272 -37.1392 273 -37.6122 274 -37.4163 275 -37.4926 276 -37.2983 277 -37.2822 278 -37.1520 279 -37.6859 280 -37.3537 281 -37.0052 282 -37.3758 283 -37.2886 284 -37.3000 285 -37.0472 286 -37.4809 287 -37.0929 288 -37.9726 289 -37.8143 290 -37.5831 291 -37.0751 292 -37.1271 293 -36.8041 294 -37.9365 295 -38.1586 296 -37.5166 297 -37.8045 298 -37.7485 299 -37.5209 300 -37.1816 301 -37.2159 302 -37.3976 303 -37.2774 304 -36.8138 305 -36.8208 306 -36.9277 307 -36.7549 308 -37.0828 309 -37.2120 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-0.086242 -0.206289 -0.075606 0.81052 14.66905 5.66800 0.108065 -0.108261 -0.275913 2.41587 11.25411 7.02433 0.071843 0.116386 -0.031315 1.04101 10.54314 5.23782 -0.086845 -0.353091 -0.106698 0.97885 9.00625 1.93416 -0.020630 -0.000992 0.102171 16.83079 10.07205 3.75841 -0.019433 -0.000741 -0.007405 -0.02446 13.85281 1.73013 0.069809 -0.068205 0.029189 1.22977 12.76185 -0.12849 0.006029 -0.126004 0.032921 2.91234 0.27405 6.19148 -0.155056 0.658646 -0.173034 3.35655 15.95262 5.48088 0.162994 -0.172774 0.407761 4.05893 16.53658 7.09615 -0.304242 -0.095109 -0.410950 2.94373 11.73166 9.28714 0.112826 0.025888 -0.247274 1.45409 12.57761 9.62608 0.023791 -0.064140 0.097925 2.95839 13.04906 10.41527 0.125955 0.081309 -0.042716 6.53420 3.95443 8.11305 0.213271 -0.068405 -0.101785 5.76010 2.21836 10.85509 -0.069454 0.094534 -0.072728 0.31709 4.61937 16.49781 -0.165629 0.368749 0.135021 16.06377 6.94653 3.18633 -0.445436 -0.308257 -0.300140 0.43783 12.22713 14.04192 0.115450 -0.074079 0.115768 8.90431 16.57609 9.31308 -0.015192 0.061788 -0.015460 14.30441 11.37791 12.02322 0.108011 -0.377981 -0.267805 16.58874 7.54969 10.72855 -1.167455 0.991938 0.008076 13.44579 5.51507 6.21906 -0.040228 -0.028720 0.035988 4.57479 4.97749 3.96760 0.076699 -0.108324 -0.053303 8.15140 3.14390 15.46916 -0.346512 -0.139513 0.204205 10.39762 -0.02647 0.89182 1.292640 -0.294830 0.157644 14.81486 15.51111 1.94006 -0.129364 0.057634 -0.114946 16.31713 8.60299 0.12830 0.069676 0.000629 -0.154423 6.37740 15.22386 1.08450 -0.084675 0.097719 0.182903 1.76029 15.05593 0.74761 -1.749245 -0.303306 0.515157 1.52034 16.54904 10.02404 0.060528 -0.028912 0.062293 4.84821 0.05963 2.99156 0.136132 -0.106841 0.051085 3.25119 11.94257 16.09676 -0.021107 -0.468546 0.036129 1.79046 7.90924 0.65053 0.212134 0.740186 -0.844466 14.49519 3.13622 8.73945 0.100452 -0.046418 -0.094105 4.90562 12.16210 6.07478 0.046673 -0.021005 -0.178036 8.03773 1.23192 11.57138 2.290616 1.196182 0.618171 3.96314 0.73495 9.64370 0.494132 -0.454682 0.430993 9.26860 13.91865 6.52172 0.020905 -0.138855 -0.168414 16.59699 12.69797 4.00881 -0.163282 0.041762 -0.076877 9.95832 6.64757 15.39922 0.171239 -0.030434 0.130535 11.97635 5.70887 13.06814 0.486251 -0.117630 0.138547 12.24254 10.36663 5.70828 0.013423 0.064694 0.063040 11.03551 11.14157 7.40362 -0.023920 0.014491 0.055894 15.14785 5.97142 12.50529 0.172076 0.148523 0.048013 14.88232 2.62203 11.97329 0.124565 -0.055249 -0.087700 4.85741 14.49919 12.55558 -0.076407 0.020310 -0.052196 6.59549 1.65299 13.65060 0.059284 -0.136755 -0.063256 4.32121 7.75611 11.34412 -0.023166 -0.017623 0.033686 5.71837 9.38049 12.14352 -0.142279 -0.073592 -0.107520 6.33089 11.63019 12.37338 0.196860 0.010656 0.059863 8.50694 12.01420 12.28731 -0.078132 0.180619 0.161108 14.78596 16.86061 15.09450 0.061480 0.124152 0.200466 16.89022 5.76731 1.32081 0.193688 -0.296383 -0.135791 13.20959 17.08120 6.38267 -0.046633 -0.044329 0.005698 15.43437 9.27124 11.88204 -0.113380 0.046664 -0.213023 12.64972 11.32508 16.20862 -0.106768 0.025013 0.001560 9.03059 1.47431 -0.18874 -0.149716 0.185669 -0.150823 11.75133 15.70081 11.84061 0.079120 -0.009241 0.141555 4.04235 14.94183 1.31808 0.262989 -0.184465 0.289592 10.09587 5.38181 11.00535 0.111923 0.016786 -0.129231 2.08451 10.17557 17.12016 0.083450 -0.117760 -0.026027 8.72282 12.62895 1.12070 -0.059316 -0.188627 -0.085625 5.84924 1.20936 10.92632 0.409520 -0.279069 0.033799 ----------------------------------------------------------------------------------- total drift: 0.082131 -0.068339 -0.043574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3212.7917794753 eV energy without entropy= -3212.6876467855 energy(sigma->0) = -3212.75706858 d Force = 0.9255029E-01[ 0.264E-01, 0.159E+00] d Energy = 0.8298074E-01 0.957E-02 d Force = 0.8035557E+02[ 0.802E+02, 0.805E+02] d Ewald = 0.8035660E+02-0.103E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3590550E+00 (-0.1865790E+02) number of electron 1495.9999856 magnetization augmentation part 61.2779539 magnetization free energy = -0.321315084123E+04 energy without entropy= -0.321304964722E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4431268E+00 (-0.4777376E+00) number of electron 1495.9999861 magnetization augmentation part 61.3147562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4238 0.4238 free energy = -0.321359396802E+04 energy without entropy= -0.321350205978E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.4689641E-01 (-0.9616367E-01) number of electron 1495.9999856 magnetization augmentation part 61.2902514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5343 0.8958 0.1729 free energy = -0.321354707161E+04 energy without entropy= -0.321350487804E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.5054259E-01 (-0.3262680E-01) number of electron 1495.9999858 magnetization augmentation part 61.2875321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5283 1.1076 0.3165 0.1608 free energy = -0.321349652902E+04 energy without entropy= -0.321339466157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.3391959E-01 (-0.3599247E-01) number of electron 1495.9999858 magnetization augmentation part 61.2680341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6553 1.5129 0.7620 0.1996 0.1468 free energy = -0.321346260942E+04 energy without entropy= -0.321335649919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 6) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) :-0.2283395E-01 (-0.2920593E-01) number of electron 1495.9999857 magnetization augmentation part 61.2992377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.0248 0.9582 0.2572 0.1830 0.1485 free energy = -0.321348544337E+04 energy without entropy= -0.321335712548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 7) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.1583934E-01 (-0.2542452E-01) number of electron 1495.9999858 magnetization augmentation part 61.2983198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.1962 0.9693 0.3342 0.2222 0.1425 0.1608 free energy = -0.321346960404E+04 energy without entropy= -0.321331920885E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 8) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.1408751E-01 (-0.7754817E-02) number of electron 1495.9999857 magnetization augmentation part 61.2909276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6199 2.2144 0.9571 0.3265 0.3265 0.2118 0.1626 0.1403 free energy = -0.321345551653E+04 energy without entropy= -0.321329392658E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 9) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.1146762E-02 (-0.2163192E-02) number of electron 1495.9999858 magnetization augmentation part 61.2931604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6659 2.2520 0.8857 0.8857 0.5856 0.2277 0.1925 0.1437 0.1539 free energy = -0.321345436976E+04 energy without entropy= -0.321331020573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 10) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) : 0.1534163E-02 (-0.1663991E-02) number of electron 1495.9999857 magnetization augmentation part 61.2905284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.2739 0.8970 0.8970 0.7495 0.2628 0.2144 0.1882 0.1433 0.1527 free energy = -0.321345283560E+04 energy without entropy= -0.321332186554E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 11) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.2586995E-02 (-0.1043114E-02) number of electron 1495.9999857 magnetization augmentation part 61.2941096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6298 2.2800 0.9576 0.9576 0.8989 0.3211 0.2201 0.1996 0.1447 0.1497 0.1684 free energy = -0.321345024861E+04 energy without entropy= -0.321332554457E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 12) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.2057259E-02 (-0.1405938E-03) number of electron 1495.9999857 magnetization augmentation part 61.2951259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5929 2.2873 0.9252 0.9252 0.9122 0.2793 0.2793 0.2381 0.1938 0.1853 0.1430 0.1537 free energy = -0.321344819135E+04 energy without entropy= -0.321333440834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 13) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.4695871E-03 (-0.2725151E-04) number of electron 1495.9999857 magnetization augmentation part 61.2949114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5992 2.2960 0.8531 0.7447 0.7447 0.6671 0.6671 0.3282 0.2242 0.1966 0.1435 0.1523 0.1730 free energy = -0.321344772176E+04 energy without entropy= -0.321333532641E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 14) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) : 0.2757623E-03 (-0.1075907E-04) number of electron 1495.9999857 magnetization augmentation part 61.2952454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6215 2.2980 0.9214 0.9214 0.6497 0.8741 0.5944 0.5944 0.3350 0.2257 0.1964 0.1435 0.1524 0.1736 free energy = -0.321344744600E+04 energy without entropy= -0.321333761149E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 15) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.5138953E-03 (-0.8649815E-05) number of electron 1495.9999857 magnetization augmentation part 61.2948703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 2.3158 1.7341 1.4374 1.4374 0.9088 0.7835 0.4679 0.3523 0.2513 0.2273 0.1963 0.1435 0.1524 0.1739 free energy = -0.321344795989E+04 energy without entropy= -0.321333696415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 16) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) :-0.3917118E-02 ( 0.4301350E-03) number of electron 1495.9999857 magnetization augmentation part 61.2903728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 2.2011 2.3344 1.3598 1.3598 0.9520 0.9520 0.8432 0.4255 0.3633 0.2559 0.2267 0.1963 0.1435 0.1524 0.1738 free energy = -0.321345187701E+04 energy without entropy= -0.321331181990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 17) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.2783139E-02 (-0.4603802E-03) number of electron 1495.9999858 magnetization augmentation part 61.2892401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 2.3990 2.3597 1.2535 1.2535 0.9005 0.9005 0.8744 0.4746 0.4746 0.3562 0.2557 0.2267 0.1963 0.1435 0.1524 0.1738 free energy = -0.321345466015E+04 energy without entropy= -0.321329965707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 18) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1116216E-02 (-0.1653039E-03) number of electron 1495.9999858 magnetization augmentation part 61.2905935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.3492 2.3569 1.2641 1.2641 0.9706 0.9706 0.8555 0.5729 0.4473 0.3572 0.2552 0.2267 0.1963 0.1435 0.1524 0.1738 0.1592 free energy = -0.321345577637E+04 energy without entropy= -0.321329559572E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 19) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.5061762E-03 (-0.3414896E-04) number of electron 1495.9999858 magnetization augmentation part 61.2901557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 2.3755 2.0115 1.2652 1.2652 1.0377 1.0377 0.8197 0.7748 0.7748 0.4218 0.4077 0.3494 0.1435 0.1524 0.1738 0.1963 0.2267 0.2545 free energy = -0.321345527019E+04 energy without entropy= -0.321329642864E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 20) --------------------------------------- eigenvalue-minimisations : 2538 total energy-change (2. order) : 0.1438608E-02 (-0.1488919E-03) number of electron 1495.9999857 magnetization augmentation part 61.2896865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 2.4013 1.5951 1.5951 1.2560 1.2560 1.1428 1.1428 0.9489 0.6762 0.4549 0.4549 0.4430 0.3568 0.1435 0.1524 0.1738 0.1963 0.2267 0.2550 free energy = -0.321345383158E+04 energy without entropy= -0.321330380476E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 21) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1847496E-02 (-0.2366358E-03) number of electron 1495.9999857 magnetization augmentation part 61.2911240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 2.4176 1.7651 1.7651 1.3294 1.3294 1.1774 1.1774 0.9829 0.6793 0.6070 0.6070 0.4537 0.4067 0.3560 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321345198409E+04 energy without entropy= -0.321331681421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 22) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2580996E-03 (-0.9203297E-04) number of electron 1495.9999857 magnetization augmentation part 61.2909862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 2.4042 1.9236 1.9236 1.5640 1.5640 1.1267 1.1267 0.9625 0.7530 0.7530 0.6763 0.6763 0.4657 0.4427 0.3563 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321345172599E+04 energy without entropy= -0.321331975024E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 23) --------------------------------------- eigenvalue-minimisations : 2826 total energy-change (2. order) : 0.1343763E-02 (-0.1402435E-03) number of electron 1495.9999858 magnetization augmentation part 61.2800976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8069 2.4095 1.9049 1.9049 1.5384 1.5384 1.1567 1.1567 0.8040 0.5935 0.5935 0.5962 0.5962 0.5981 0.4291 0.4291 0.3554 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321345038222E+04 energy without entropy= -0.321332255938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 24) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) : 0.4018164E-02 (-0.1163469E-03) number of electron 1495.9999858 magnetization augmentation part 61.2787792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7953 2.4205 1.8296 1.8296 1.4906 1.4906 1.1466 1.1466 0.8738 0.7236 0.7236 0.5512 0.5512 0.5499 0.5128 0.5128 0.4347 0.3563 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344636406E+04 energy without entropy= -0.321332075821E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 25) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2309558E-02 (-0.2243054E-04) number of electron 1495.9999858 magnetization augmentation part 61.2839832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 2.4363 1.7672 1.7672 1.4879 1.3586 1.3586 1.3102 1.0973 0.9365 0.7194 0.7194 0.4637 0.5940 0.5603 0.5603 0.4566 0.4370 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344405450E+04 energy without entropy= -0.321332278962E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 26) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.8904815E-03 (-0.3790624E-04) number of electron 1495.9999858 magnetization augmentation part 61.2879213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 2.5297 2.4523 1.9789 1.9789 1.1914 1.1914 1.2381 1.2381 0.7414 0.7414 0.8772 0.7540 0.7540 0.4203 0.5767 0.5767 0.4465 0.4465 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344494498E+04 energy without entropy= -0.321332918057E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 27) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) :-0.2396525E-03 (-0.1120147E-03) number of electron 1495.9999858 magnetization augmentation part 61.2899749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 2.5388 2.4538 1.9739 1.9739 1.1872 1.1872 1.2414 1.2414 0.7437 0.7437 0.8810 0.7613 0.7613 0.4198 0.5804 0.5804 0.4466 0.4466 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.0426 free energy = -0.321344518464E+04 energy without entropy= -0.321333411204E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 28) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.3341502E-03 (-0.1207162E-04) number of electron 1495.9999858 magnetization augmentation part 61.2896565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 2.4544 2.1483 1.9234 1.9234 1.2804 1.2804 1.1943 1.1943 0.9150 0.6972 0.6972 0.7015 0.7015 0.4244 0.6160 0.6160 0.4462 0.4462 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.2607 0.2607 free energy = -0.321344551879E+04 energy without entropy= -0.321333436897E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 29) --------------------------------------- eigenvalue-minimisations : 1530 total energy-change (2. order) :-0.8122055E-04 (-0.4470816E-05) number of electron 1495.9999858 magnetization augmentation part 61.2883523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 2.4478 1.6503 1.6503 1.2343 1.0397 1.0397 1.2379 1.2379 1.1713 1.1713 0.9308 0.9308 0.8015 0.6507 0.6507 0.4244 0.6571 0.5611 0.5611 0.4460 0.4460 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344560001E+04 energy without entropy= -0.321333312651E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 30) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) :-0.2885498E-03 (-0.5649467E-04) number of electron 1495.9999858 magnetization augmentation part 61.2897622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 2.4577 1.9197 1.7169 1.7169 0.9826 0.9826 1.1454 1.1454 1.2147 1.2147 1.0488 1.0488 0.9216 0.4221 0.6616 0.6616 0.6046 0.5528 0.5528 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.3561 0.4697 0.4215 0.4215 free energy = -0.321344588856E+04 energy without entropy= -0.321333264399E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 31) --------------------------------------- eigenvalue-minimisations : 2079 total energy-change (2. order) : 0.2441481E-03 (-0.2891117E-04) number of electron 1495.9999858 magnetization augmentation part 61.2905146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 2.0888 2.4576 1.6108 1.6108 1.2490 1.2490 1.2318 1.2318 1.1310 1.1310 0.9265 0.9265 0.7205 0.7205 0.8532 0.8532 0.4219 0.6412 0.6412 0.5449 0.5449 0.4443 0.4443 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344564441E+04 energy without entropy= -0.321333487672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 32) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.8442733E-03 (-0.3529579E-04) number of electron 1495.9999858 magnetization augmentation part 61.2947579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 2.2212 2.4447 1.7385 1.7385 1.6938 1.6938 1.3747 1.3747 1.3253 0.9344 0.9344 1.0445 1.0445 0.8867 0.8867 0.6801 0.6801 0.4219 0.6762 0.5683 0.5683 0.4748 0.4329 0.4329 0.3562 0.1435 0.1524 0.1738 0.1963 0.2549 0.2267 free energy = -0.321344648868E+04 energy without entropy= -0.321333830662E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 33) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.1067445E-02 (-0.5370206E-04) number of electron 1495.9999857 magnetization augmentation part 61.2973639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 2.2833 2.4623 1.8243 1.8243 1.7187 1.7187 1.4644 1.3602 1.3602 0.9547 0.9547 1.0271 1.0271 0.9243 0.9243 0.6725 0.6725 0.4219 0.6765 0.5668 0.5668 0.5611 0.5107 0.4393 0.4393 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344755613E+04 energy without entropy= -0.321333966786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 34) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) : 0.1467289E-02 (-0.5640027E-04) number of electron 1495.9999858 magnetization augmentation part 61.2956275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 2.3163 2.4792 1.8456 1.8456 1.8252 1.8252 1.6553 0.9535 0.9535 1.1858 1.1858 1.1800 0.9336 0.9336 0.9246 0.8845 0.8845 0.4219 0.6732 0.6732 0.6450 0.5635 0.5635 0.4897 0.4374 0.4374 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 free energy = -0.321344608884E+04 energy without entropy= -0.321333938394E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 35) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.8972052E-03 (-0.8772391E-04) number of electron 1495.9999858 magnetization augmentation part 61.2907917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 2.3111 2.4850 1.8468 1.8468 1.7772 1.7772 1.6701 0.9563 0.9563 1.1971 1.1971 1.1809 0.9570 0.9570 0.9232 0.8826 0.8826 0.6742 0.6742 0.4219 0.6461 0.5633 0.5633 0.4881 0.4371 0.4371 0.3562 0.2549 0.2267 0.1435 0.1524 0.1738 0.1963 0.1612 free energy = -0.321344519163E+04 energy without entropy= -0.321333714142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 36) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.2984684E-03 (-0.8412600E-05) number of electron 1495.9999858 magnetization augmentation part 61.2915021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 2.3292 2.4978 1.8401 1.8401 1.8151 1.8151 1.7801 0.9574 0.9574 1.1891 1.1891 1.1844 0.9260 0.9260 0.9111 0.8668 0.8668 0.6728 0.6728 0.5012 0.4219 0.6430 0.5628 0.5628 0.4904 0.4375 0.4375 0.3562 0.1435 0.1524 0.1738 0.1963 0.2549 0.2267 0.2242 free energy = -0.321344549010E+04 energy without entropy= -0.321333799385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 37) --------------------------------------- eigenvalue-minimisations : 1458 total energy-change (2. order) :-0.2544880E-03 (-0.5313432E-05) number of electron 1495.9999858 magnetization augmentation part 61.2935209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 2.3350 2.4988 1.8396 1.8396 1.8200 1.8200 1.7889 0.9579 0.9579 1.2019 1.2019 0.8381 1.1967 0.9045 0.9045 0.9123 0.8673 0.8673 0.6727 0.6727 0.4219 0.6453 0.5618 0.5618 0.4860 0.4366 0.4366 0.3562 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.3530 0.3530 free energy = -0.321344574459E+04 energy without entropy= -0.321333954526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 38) --------------------------------------- eigenvalue-minimisations : 1386 total energy-change (2. order) : 0.2463363E-03 (-0.5732967E-05) number of electron 1495.9999858 magnetization augmentation part 61.2918328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 2.2995 2.5282 1.8604 1.8604 1.9450 1.9450 1.8216 1.2436 1.2436 0.9580 0.9580 1.0487 1.0487 1.2209 1.0555 1.0555 0.4219 0.8773 0.8773 0.8871 0.6758 0.6758 0.6528 0.5668 0.5668 0.5102 0.5102 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.3562 0.4522 0.4300 0.4300 free energy = -0.321344549825E+04 energy without entropy= -0.321333834883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 39) --------------------------------------- eigenvalue-minimisations : 1575 total energy-change (2. order) : 0.9958881E-04 (-0.2760436E-05) number of electron 1495.9999858 magnetization augmentation part 61.2903803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 2.2884 2.5832 2.5832 2.5306 1.8594 1.8594 1.9846 1.5141 1.5141 0.9593 0.9593 1.1138 1.1138 0.9156 0.9156 1.1181 0.4219 0.6770 0.6770 0.8567 0.8567 0.8005 0.7336 0.7336 0.6693 0.5667 0.5667 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.5094 0.3562 0.4407 0.4407 0.3852 free energy = -0.321344539866E+04 energy without entropy= -0.321333707917E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 40) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.1076438E-03 (-0.1749253E-04) number of electron 1495.9999858 magnetization augmentation part 61.2871152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 2.2896 2.6532 2.6532 2.5296 1.8589 1.8589 1.9457 1.4995 1.4995 0.9593 0.9593 1.1298 1.1298 0.8996 0.8996 1.1180 0.4219 0.6771 0.6771 0.8340 0.8340 0.7966 0.7381 0.7381 0.6812 0.5659 0.5659 0.5000 0.4396 0.4396 0.1435 0.1524 0.1738 0.1963 0.2267 0.2549 0.3562 0.3684 0.2406 free energy = -0.321344529102E+04 energy without entropy= -0.321333464639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 41) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.4716363E-05 (-0.7496931E-05) number of electron 1495.9999858 magnetization augmentation part 61.2871152 magnetization free energy = -0.321344529574E+04 energy without entropy= -0.321333563257E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2820 2 -54.1781 3 -54.5567 4 -53.8487 5 -53.6839 6 -54.2923 7 -56.6909 8 -56.6463 9 -55.9817 10 -54.0816 11 -55.6105 12 -54.0201 13 -53.7680 14 -53.7409 15 -53.9831 16 -54.9228 17 -54.6261 18 -55.3372 19 -54.2912 20 -54.1669 21 -54.2180 22 -54.1628 23 -55.6851 24 -55.7282 25 -54.0030 26 -54.0549 27 -54.0611 28 -54.1276 29 -54.3046 30 -54.7419 31 -54.3341 32 -54.0232 33 -54.7934 34 -54.4720 35 -56.0301 36 -55.3886 37 -54.1009 38 -53.9373 39 -53.9494 40 -53.8332 41 -53.9488 42 -53.6464 43 -53.8178 44 -54.9893 45 -54.9695 46 -54.8582 47 -54.7756 48 -54.6574 49 -55.0491 50 -57.1575 51 -57.1642 52 -57.9217 53 -54.2950 54 -53.9736 55 -54.1427 56 -53.8179 57 -53.6222 58 -53.9956 59 -54.7228 60 -54.6518 61 -55.4056 62 -54.3279 63 -54.1104 64 -54.3983 65 -54.2071 66 -55.5760 67 -55.2639 68 -53.8624 69 -53.8567 70 -53.8954 71 -53.8814 72 -54.0055 73 -54.1595 74 -53.6585 75 -53.0478 76 -53.2062 77 -53.0662 78 -55.0774 79 -55.1757 80 -53.6656 81 -53.6330 82 -53.7792 83 -53.5822 84 -53.2920 85 -53.4501 86 -54.7560 87 -54.4916 88 -54.1704 89 -53.5687 90 -54.5387 91 -54.0093 92 -54.1941 93 -56.5680 94 -57.0574 95 -56.3070 96 -54.7833 97 -54.0728 98 -53.9361 99 -54.2201 100 -54.5765 101 -54.2443 102 -54.4709 103 -54.9885 104 -55.3548 105 -54.2875 106 -54.0474 107 -54.4249 108 -54.2853 109 -55.6486 110 -55.5362 111 -54.2142 112 -54.5847 113 -53.9919 114 -53.9940 115 -54.3724 116 -54.2331 117 -53.8461 118 -54.1138 119 -53.4600 120 -54.2443 121 -54.4810 122 -54.6268 123 -53.3050 124 -53.5596 125 -53.3849 126 -53.7507 127 -53.1552 128 -53.1483 129 -55.1025 130 -54.9393 131 -54.5901 132 -54.4775 133 -54.7257 134 -54.6871 135 -54.8146 136 -56.8272 137 -57.2386 138 -56.2679 139 -54.6929 140 -54.5435 141 -54.2642 142 -54.5520 143 -53.8811 144 -54.1361 145 -54.9648 146 -54.6268 147 -55.0442 148 -53.8633 149 -53.8121 150 -53.8108 151 -53.5945 152 -53.9249 153 -55.5703 154 -54.1071 155 -54.0138 156 -53.9935 157 -53.8063 158 -54.3132 159 -54.1284 160 -53.6780 161 -53.1085 162 -53.3176 163 -53.1384 164 -55.0849 165 -55.6548 166 -54.2425 167 -54.1373 168 -54.1907 169 -54.2435 170 -53.0223 171 -53.3060 172 -55.3218 173 -54.4081 174 -54.5226 175 -54.3977 176 -54.2543 177 -54.2840 178 -54.4957 179 -56.8322 180 -56.5470 181 -57.3163 182 -53.6810 183 -53.5056 184 -53.4904 185 -53.2911 186 -53.1758 187 -53.3332 188 -54.1181 189 -53.9291 190 -54.8759 191 -54.1623 192 -53.9244 193 -53.9612 194 -53.8674 195 -55.3398 196 -55.3722 197 -54.2845 198 -54.1779 199 -53.9692 200 -54.4124 201 -54.6268 202 -54.4759 203 -54.7287 204 -54.3959 205 -55.2598 206 -53.8263 207 -54.3349 208 -55.7730 209 -54.2508 210 -54.0818 211 -54.2019 212 -54.1423 213 -53.4131 214 -53.4305 215 -55.3004 216 -53.4591 217 -54.6321 218 -54.9630 219 -54.2863 220 -55.8218 221 -55.2669 222 -56.2267 223 -55.5222 224 -57.9922 225 -54.4462 226 -54.3859 227 -54.0983 228 -54.0161 229 -53.8648 230 -53.7337 231 -54.7592 232 -54.2816 233 -55.2546 234 -54.1972 235 -54.0732 236 -54.2018 237 -54.1937 238 -55.4813 239 -55.5815 240 -54.4126 241 -54.8025 242 -54.8396 243 -54.9882 244 -56.4243 245 -54.0570 246 -54.6727 247 -54.3965 248 -54.5676 249 -54.0096 250 -54.6071 251 -55.2166 252 -53.9207 253 -53.6492 254 -53.9000 255 -53.8835 256 -53.0273 257 -53.3855 258 -54.9585 259 -37.6605 260 -37.3245 261 -35.1925 262 -37.6118 263 -37.0753 264 -37.1916 265 -38.0140 266 -37.9719 267 -37.5373 268 -37.6041 269 -37.6171 270 -37.5760 271 -37.2988 272 -37.1526 273 -37.6312 274 -37.4450 275 -37.5091 276 -37.3213 277 -37.2895 278 -37.1512 279 -37.7026 280 -37.3172 281 -37.0078 282 -37.3806 283 -37.3018 284 -37.3071 285 -37.0503 286 -37.4699 287 -37.0896 288 -37.9537 289 -37.8095 290 -37.5407 291 -37.0744 292 -37.1236 293 -36.7945 294 -37.9216 295 -38.1455 296 -37.5092 297 -37.8013 298 -37.7412 299 -37.5169 300 -37.1728 301 -37.2109 302 -37.3905 303 -37.2699 304 -36.8361 305 -36.8161 306 -36.9562 307 -36.7715 308 -37.0677 309 -37.1929 310 -36.7249 311 -36.7139 312 -36.4795 313 -36.6696 314 -36.8554 315 -36.8211 316 -36.8124 317 -35.2900 318 -37.1697 319 -37.4255 320 -37.1886 321 -37.3530 322 -37.5593 323 -37.9182 324 -38.1079 325 -37.2965 326 -37.6209 327 -37.8289 328 -37.8197 329 -41.0795 330 -37.6577 331 -37.4388 332 -37.4818 333 -37.0057 334 -36.9627 335 -37.1558 336 -37.1627 337 -36.7276 338 -36.8312 339 -36.8315 340 -36.5611 341 -36.7946 342 -36.7513 343 -36.6727 344 -36.5218 345 -36.8983 346 -37.8380 347 -37.8577 348 -37.5259 349 -37.3404 350 -36.6461 351 -37.0438 352 -38.0380 353 -38.0289 354 -37.1534 355 -37.3141 356 -37.2657 357 -36.9957 358 -37.5333 359 -37.3396 360 -36.9457 361 -37.0085 362 -36.8846 363 -37.0961 364 -36.9189 365 -37.2575 366 -37.6152 367 -37.6666 368 -37.7521 369 -36.4576 370 -36.5084 371 -36.5450 372 -36.8069 373 -36.5204 374 -36.8150 375 -37.5264 376 -37.3755 377 -37.4415 378 -36.9841 379 -36.7455 380 -36.3615 381 -37.6187 382 -37.5954 383 -37.3559 384 -37.5940 385 -37.7237 386 -37.7745 387 -37.3759 388 -37.8174 389 -37.3653 390 -37.7064 391 -37.0145 392 -37.6179 393 -37.0041 394 -37.2337 395 -37.8037 396 -37.5585 397 -37.2961 398 -36.8552 399 -36.8369 400 -36.9701 401 -36.9822 402 -37.0205 403 -37.0321 404 -37.6506 405 -37.5345 406 -37.4775 407 -37.3515 408 -37.0939 409 -37.3736 410 -37.7270 411 -37.8485 412 -37.6448 413 -37.5986 414 -37.7418 415 -37.6229 416 -38.0401 417 -37.9320 418 -37.8153 419 -37.9610 420 -37.3868 421 -37.6476 422 -37.5645 423 -36.7381 424 -37.4519 425 -37.1197 426 -37.0740 427 -36.4667 428 -36.5483 429 -36.6546 430 -37.0188 431 -36.8932 432 -37.0315 433 -37.1108 434 -39.3235 435 -75.3164 436 -75.2527 437 -76.7312 438 -76.5737 439 -75.9223 440 -75.9195 441 -76.8256 442 -77.0391 443 -75.4532 444 -77.7706 445 -77.0053 446 -73.6728 447 -75.7213 448 -75.9684 449 -76.0068 450 -77.1940 451 -75.5683 452 -75.2767 453 -76.9173 454 -78.2463 455 -75.0006 456 -74.1133 457 -76.9275 458 -77.6084 459 -74.4894 460 -80.3027 461 -80.9483 462 -81.0953 463 -80.6695 464 -79.6521 465 -80.5086 466 -81.1574 467 -80.4380 468 -80.9221 469 -81.2371 470 -80.9397 471 -70.6602 472 -69.9495 473 -70.8612 474 -70.5992 475 -70.8083 476 -70.6468 477 -70.4249 478 -70.4596 479 -70.2991 480 -70.2883 481 -70.3887 482 -69.4348 E-fermi : 1.0464 XC(G=0): -7.6484 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4946 2.00000 2 -26.3410 2.00000 3 -26.0976 2.00000 4 -25.8250 2.00000 5 -25.3011 2.00000 6 -25.0349 2.00000 7 -24.9117 2.00000 8 -24.8877 2.00000 9 -24.8814 2.00000 10 -24.5456 2.00000 11 -23.8494 2.00000 12 -23.5740 2.00000 13 -23.1719 2.00000 14 -22.8491 2.00000 15 -22.6789 2.00000 16 -22.6497 2.00000 17 -22.5392 2.00000 18 -22.5069 2.00000 19 -22.3718 2.00000 20 -22.3689 2.00000 21 -22.3579 2.00000 22 -22.2136 2.00000 23 -21.9590 2.00000 24 -21.9280 2.00000 25 -21.9228 2.00000 26 -21.9021 2.00000 27 -21.8815 2.00000 28 -21.7219 2.00000 29 -21.5833 2.00000 30 -21.5518 2.00000 31 -21.2942 2.00000 32 -21.2627 2.00000 33 -21.2381 2.00000 34 -20.5263 2.00000 35 -20.4688 2.00000 36 -20.3691 2.00000 37 -20.3343 2.00000 38 -20.2620 2.00000 39 -20.2329 2.00000 40 -20.2064 2.00000 41 -19.9761 2.00000 42 -19.5539 2.00000 43 -19.5396 2.00000 44 -19.3533 2.00000 45 -19.3399 2.00000 46 -18.8236 2.00000 47 -18.4839 2.00000 48 -18.4281 2.00000 49 -18.2943 2.00000 50 -18.1809 2.00000 51 -18.1125 2.00000 52 -17.8240 2.00000 53 -17.5769 2.00000 54 -17.5320 2.00000 55 -17.5031 2.00000 56 -17.4654 2.00000 57 -17.4592 2.00000 58 -17.3080 2.00000 59 -17.2497 2.00000 60 -17.1418 2.00000 61 -17.1086 2.00000 62 -17.0556 2.00000 63 -17.0062 2.00000 64 -16.9065 2.00000 65 -16.8767 2.00000 66 -16.8617 2.00000 67 -16.8282 2.00000 68 -16.7514 2.00000 69 -16.7422 2.00000 70 -16.7238 2.00000 71 -16.5882 2.00000 72 -16.5837 2.00000 73 -16.4983 2.00000 74 -16.4843 2.00000 75 -16.4633 2.00000 76 -16.3808 2.00000 77 -16.3405 2.00000 78 -16.2926 2.00000 79 -16.2354 2.00000 80 -16.1901 2.00000 81 -16.1457 2.00000 82 -16.1019 2.00000 83 -16.0206 2.00000 84 -15.9472 2.00000 85 -15.9086 2.00000 86 -15.8575 2.00000 87 -15.7235 2.00000 88 -15.5778 2.00000 89 -15.5428 2.00000 90 -15.5241 2.00000 91 -15.4402 2.00000 92 -15.3732 2.00000 93 -15.3530 2.00000 94 -15.2788 2.00000 95 -15.1995 2.00000 96 -15.1807 2.00000 97 -15.1764 2.00000 98 -15.0710 2.00000 99 -15.0362 2.00000 100 -14.9292 2.00000 101 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2021.31661 2021.31661 2021.31661 Ewald -895.52269 -3355.97005 7079.48559 3325.30294 -5259.80216 758.29105 Hartree 19142.08809 15255.66247 28200.09062 4325.36856 -4199.76423 555.60921 E(xc) -5879.99796 -5871.86342 -5890.55602 -6.68757 -4.13509 2.00061 Local -36221.35658-29733.82610-53624.36847 -7780.02381 9384.39188 -1271.77002 n-local -2632.07240 -2625.12978 -2624.24967 5.64640 -1.17382 -7.59817 augment 309.60021 309.12302 314.59066 1.43748 -1.82408 0.69355 Kinetic 24212.79663 24012.63117 24598.36603 119.39999 85.20369 -58.57811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 56.8519070 11.9439224 74.6753538 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0.044128 8.73793 12.62947 1.11509 -0.021364 -0.044924 -0.144340 5.86101 1.20505 10.92789 0.114927 0.036755 -0.091132 ----------------------------------------------------------------------------------- total drift: 0.110684 -0.086936 0.010222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3213.4452957365 eV energy without entropy= -3213.3356325712 energy(sigma->0) = -3213.40874135 d Force = 0.6508231E+00[ 0.424E+00, 0.878E+00] d Energy = 0.6535163E+00-0.269E-02 d Force = 0.1481072E+03[ 0.148E+03, 0.148E+03] d Ewald = 0.1481112E+03-0.392E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.653516 1 .order -0.650823 -0.877974 -0.423672 (g-gl).g = 0.312E+01 g.g = 0.333E+01 gl.gl = 0.309E+01 g(Force) = 0.333E+01 g(Stress)= 0.000E+00 ortho = 0.200E+00 gamma = 1.00741 trial = 0.24884 opt step = 0.46639 (harmonic = 0.48090) maximal distance =0.09645959 next E = -3213.632303 (d E = -0.84052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.3788582E-01 (-0.1426633E+02) number of electron 1495.9999801 magnetization augmentation part 61.2954853 magnetization free energy = -0.321340740520E+04 energy without entropy= -0.321329354800E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.3311840E+00 (-0.3626675E+00) number of electron 1495.9999804 magnetization augmentation part 61.3291457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4281 0.4281 free energy = -0.321373858919E+04 energy without entropy= -0.321362775296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) : 0.2788069E-01 (-0.7640418E-01) number of electron 1495.9999799 magnetization augmentation part 61.2907714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5330 0.9025 0.1635 free energy = -0.321371070851E+04 energy without entropy= -0.321364118987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3601390E-01 (-0.3462563E-01) number of electron 1495.9999802 magnetization augmentation part 61.3124374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5280 1.1209 0.3099 0.1533 free energy = -0.321367469460E+04 energy without entropy= -0.321354138648E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3278954E-01 (-0.2521763E-01) number of electron 1495.9999801 magnetization augmentation part 61.3189777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6205 1.3325 0.8019 0.1955 0.1521 free energy = -0.321364190506E+04 energy without entropy= -0.321353521169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 6) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.6999841E-01 (-0.4716989E-01) number of electron 1495.9999801 magnetization augmentation part 61.1071791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.8831 0.9275 0.2071 0.1469 0.0610 free energy = -0.321371190348E+04 energy without entropy= -0.321348879588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 7) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.6777357E-01 (-0.1591464E+00) number of electron 1495.9999802 magnetization augmentation part 61.3159019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6220 2.1266 0.9848 0.2395 0.1790 0.1399 0.0620 free energy = -0.321364412990E+04 energy without entropy= -0.321352378115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 8) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) : 0.8314966E-02 (-0.1123709E-01) number of electron 1495.9999802 magnetization augmentation part 61.3144023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5935 2.1901 0.9714 0.4111 0.2220 0.1545 0.1419 0.0637 free energy = -0.321363581494E+04 energy without entropy= -0.321350127958E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 9) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.6812961E-03 (-0.4229635E-02) number of electron 1495.9999801 magnetization augmentation part 61.3103888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6146 2.2573 0.9404 0.9404 0.2378 0.1912 0.1430 0.1430 0.0633 free energy = -0.321363649623E+04 energy without entropy= -0.321349053444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 10) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) : 0.9735379E-03 (-0.1888471E-02) number of electron 1495.9999801 magnetization augmentation part 61.3139397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6180 2.2867 1.0877 1.0877 0.3367 0.2281 0.1863 0.1427 0.1427 0.0634 free energy = -0.321363552269E+04 energy without entropy= -0.321349600181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.5211734E-03 (-0.9252552E-03) number of electron 1495.9999801 magnetization augmentation part 61.3112120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6260 2.3136 1.2097 1.2097 0.5531 0.0634 0.2400 0.2084 0.1789 0.1415 0.1415 free energy = -0.321363500152E+04 energy without entropy= -0.321349883424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 12) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.5896141E-03 (-0.3915742E-03) number of electron 1495.9999801 magnetization augmentation part 61.3114558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.3437 1.6147 1.0633 0.7980 0.3844 0.0634 0.2334 0.1948 0.1420 0.1420 0.1740 free energy = -0.321363441191E+04 energy without entropy= -0.321349595658E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 13) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) : 0.6205602E-03 (-0.8324924E-04) number of electron 1495.9999801 magnetization augmentation part 61.3116938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.3904 1.4328 1.1503 0.8325 0.8325 0.3598 0.0634 0.2334 0.1943 0.1420 0.1420 0.1734 free energy = -0.321363379135E+04 energy without entropy= -0.321349896726E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 14) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.5842858E-03 (-0.1971248E-04) number of electron 1495.9999801 magnetization augmentation part 61.3117094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.3901 1.2308 1.2308 0.8750 0.8750 0.3916 0.3484 0.0634 0.2334 0.1420 0.1420 0.1945 0.1738 free energy = -0.321363320706E+04 energy without entropy= -0.321349979255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 15) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.3056864E-03 (-0.6871746E-05) number of electron 1495.9999801 magnetization augmentation part 61.3115709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5932 2.3893 1.2275 1.2275 0.8674 0.8674 0.3858 0.3474 0.2335 0.1946 0.1738 0.1420 0.1420 0.0634 0.0432 free energy = -0.321363290137E+04 energy without entropy= -0.321350140783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 16) --------------------------------------- eigenvalue-minimisations : 1350 total energy-change (2. order) : 0.4061077E-04 (-0.1024755E-05) number of electron 1495.9999801 magnetization augmentation part 61.3116330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6029 2.3960 1.2350 1.2350 0.9111 0.9111 0.3888 0.4208 0.3537 0.0634 0.1420 0.1420 0.1735 0.1943 0.2324 0.2439 free energy = -0.321363286076E+04 energy without entropy= -0.321350146292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 17) --------------------------------------- eigenvalue-minimisations : 1161 total energy-change (2. order) :-0.8932168E-04 (-0.3285075E-06) number of electron 1495.9999801 magnetization augmentation part 61.3116217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7519 2.4363 2.0585 1.3106 1.3106 1.0728 1.0728 0.6943 0.4988 0.3555 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2723 free energy = -0.321363295008E+04 energy without entropy= -0.321350108195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 18) --------------------------------------- eigenvalue-minimisations : 1971 total energy-change (2. order) :-0.8002751E-03 (-0.1536379E-04) number of electron 1495.9999801 magnetization augmentation part 61.3110314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 3.3714 2.4568 1.3700 1.3700 0.9592 0.9592 0.8622 0.8622 0.4805 0.3553 0.0634 0.2333 0.1420 0.1420 0.1944 0.1736 0.2711 free energy = -0.321363375036E+04 energy without entropy= -0.321349779784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 19) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.9074534E-03 (-0.2174330E-04) number of electron 1495.9999801 magnetization augmentation part 61.3104313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9489 5.0479 2.4678 1.4153 1.4153 1.0413 1.0413 0.9094 0.9094 0.7793 0.4784 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 free energy = -0.321363465781E+04 energy without entropy= -0.321349395150E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 20) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1266471E-02 ( 0.1494018E-04) number of electron 1495.9999801 magnetization augmentation part 61.3095008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 5.1483 2.4663 1.4100 1.4100 0.9973 0.9973 0.9150 0.9150 0.7592 0.4783 0.3552 0.0634 0.2704 0.2333 0.1944 0.1420 0.1420 0.1736 0.1580 free energy = -0.321363592428E+04 energy without entropy= -0.321348864674E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 21) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.1974048E-03 (-0.1299900E-04) number of electron 1495.9999801 magnetization augmentation part 61.3094489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 5.1958 2.4690 1.4178 1.4178 0.9381 0.9381 0.9089 0.9089 0.7532 0.4789 0.3552 0.0634 0.2704 0.2333 0.1944 0.1420 0.1420 0.1736 0.2128 0.2128 free energy = -0.321363612169E+04 energy without entropy= -0.321348843027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 22) --------------------------------------- eigenvalue-minimisations : 1350 total energy-change (2. order) :-0.3299289E-04 (-0.2399653E-06) number of electron 1495.9999801 magnetization augmentation part 61.3094496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 5.1497 2.4706 1.4109 1.4109 0.8973 0.8973 0.9254 0.9254 0.9034 0.9034 0.7629 0.4786 0.3552 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2910 free energy = -0.321363615468E+04 energy without entropy= -0.321348839275E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 23) --------------------------------------- eigenvalue-minimisations : 1332 total energy-change (2. order) : 0.1714173E-03 (-0.9014235E-06) number of electron 1495.9999801 magnetization augmentation part 61.3095687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 3.2355 3.2355 2.4632 1.2498 1.2498 1.4079 1.4079 0.8961 0.8961 0.8841 0.8841 0.7648 0.4784 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.3014 free energy = -0.321363598326E+04 energy without entropy= -0.321348919182E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 24) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) : 0.2074809E-03 (-0.1058593E-05) number of electron 1495.9999801 magnetization augmentation part 61.3097549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 5.9034 2.4631 1.3080 1.3080 1.4066 1.4066 1.1848 1.1848 0.9613 0.9613 0.8858 0.8858 0.7918 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2988 free energy = -0.321363577578E+04 energy without entropy= -0.321348998169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 25) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.7400338E-03 (-0.2967461E-05) number of electron 1495.9999801 magnetization augmentation part 61.3090741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 7.4005 2.4667 1.9183 1.9183 1.4158 1.4158 1.1783 1.1783 1.0896 1.0896 0.8764 0.8764 0.8053 0.6566 0.4781 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2999 free energy = -0.321363651582E+04 energy without entropy= -0.321348673308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 26) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.4189052E-03 (-0.8101583E-05) number of electron 1495.9999801 magnetization augmentation part 61.3087116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 9.3378 2.4705 2.2949 2.2949 1.4126 1.4126 1.2229 1.2229 1.1714 1.1714 0.8834 0.8834 0.7913 0.5839 0.5839 0.4784 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2991 free energy = -0.321363693472E+04 energy without entropy= -0.321348498754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 27) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.5690173E-03 (-0.1065554E-04) number of electron 1495.9999801 magnetization augmentation part 61.3080001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 8.8130 2.4729 2.0812 2.0812 1.1550 1.4254 1.4254 1.2208 1.2208 1.1855 1.1855 0.8848 0.8848 0.7664 0.7206 0.7206 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2995 free energy = -0.321363750374E+04 energy without entropy= -0.321348206425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 28) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.9724665E-04 (-0.7338634E-05) number of electron 1495.9999801 magnetization augmentation part 61.3079333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 9.2330 2.4735 1.9523 1.9523 1.4387 1.4387 1.1659 1.1659 1.2255 1.2255 0.8933 0.8947 0.8947 0.7607 0.7288 0.7288 0.5952 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2995 free energy = -0.321363760099E+04 energy without entropy= -0.321348165472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 29) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.2032122E-03 (-0.1953679E-05) number of electron 1495.9999801 magnetization augmentation part 61.3078359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 12.6885 2.4125 2.4125 2.4634 1.3716 1.6682 1.6682 1.3980 1.3980 0.9583 0.9583 1.0061 1.0061 0.9129 0.9129 0.7530 0.7530 0.6248 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 free energy = -0.321363780420E+04 energy without entropy= -0.321348069410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 30) --------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.8553517E-03 (-0.6376674E-04) number of electron 1495.9999801 magnetization augmentation part 61.3065763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 12.5665 2.5801 2.5801 2.4663 1.5157 1.5157 0.9948 0.9948 1.3836 1.3836 1.1143 1.1143 0.8992 0.8992 0.9114 0.9114 0.7445 0.7445 0.6121 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 free energy = -0.321363865955E+04 energy without entropy= -0.321347559907E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 31) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.9600227E-04 (-0.2509804E-04) number of electron 1495.9999801 magnetization augmentation part 61.3064956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 15.0199 2.6875 2.6875 2.4601 1.6961 1.6961 1.6128 1.6128 1.3761 1.3761 1.1212 1.1212 0.8677 0.8677 0.8976 0.8976 0.7249 0.7075 0.7075 0.4781 0.4999 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 free energy = -0.321363856355E+04 energy without entropy= -0.321347595706E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 32) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.1195612E-02 ( 0.4334945E-04) number of electron 1495.9999801 magnetization augmentation part 61.3062159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 15.9723 2.6897 2.6897 2.4589 1.7386 1.7386 1.6760 1.6760 1.3719 1.3719 1.0924 1.0924 0.8864 0.8864 0.8990 0.8990 0.7370 0.7370 0.6752 0.4782 0.4619 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.1555 free energy = -0.321363975916E+04 energy without entropy= -0.321347020227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 33) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.4164809E-03 (-0.2553070E-04) number of electron 1495.9999801 magnetization augmentation part 61.3065439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 16.0177 2.6923 2.6923 2.4586 1.7400 1.7400 1.6819 1.6819 1.3710 1.3710 1.0909 1.0909 0.8869 0.8869 0.8989 0.8989 0.7377 0.7377 0.6745 0.4782 0.0634 0.4582 0.3553 0.1420 0.1420 0.2333 0.1944 0.1736 0.2705 0.2996 0.0195 0.1809 free energy = -0.321364017564E+04 energy without entropy= -0.321346959494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 34) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.2651854E-04 (-0.3174029E-05) number of electron 1495.9999801 magnetization augmentation part 61.3065431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 16.1249 2.6919 2.6919 2.4604 1.7532 1.7532 1.6993 1.6993 1.3703 1.3703 1.0824 1.0824 0.8835 0.8835 0.9026 0.9026 0.7283 0.7283 0.7115 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.3880 0.3880 0.0611 0.0611 free energy = -0.321364020216E+04 energy without entropy= -0.321346964166E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 35) --------------------------------------- eigenvalue-minimisations : 1206 total energy-change (2. order) :-0.4045633E-04 (-0.2588037E-06) number of electron 1495.9999801 magnetization augmentation part 61.3065547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 16.3371 2.6453 2.6453 2.4591 1.8914 1.8914 1.7688 1.7688 1.3683 1.3683 1.1013 1.1013 0.9080 0.9080 0.7308 0.7308 0.8896 0.8896 0.8309 0.3580 0.7134 0.6073 0.6073 0.4782 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0536 free energy = -0.321364024262E+04 energy without entropy= -0.321346960093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 36) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.2881759E-03 (-0.7715914E-05) number of electron 1495.9999801 magnetization augmentation part 61.3066242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 15.2815 2.4867 2.4867 2.4500 2.0668 2.0668 1.8275 1.8275 1.3279 1.3279 1.1313 1.1313 0.9113 0.9113 0.9645 0.9645 0.8938 0.8938 0.4420 0.8068 0.7074 0.7074 0.5679 0.5679 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0535 free energy = -0.321364053079E+04 energy without entropy= -0.321346944130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 37) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.5033289E-03 (-0.1460386E-04) number of electron 1495.9999801 magnetization augmentation part 61.3063686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 10.7876 3.1364 3.1364 1.9569 1.9569 2.4084 2.0313 2.0313 1.6927 1.4044 1.4044 0.9363 0.9363 1.0509 1.0509 0.9866 0.9866 0.8644 0.8644 0.8061 0.8061 0.4757 0.7205 0.5984 0.5984 0.4782 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0535 free energy = -0.321364002746E+04 energy without entropy= -0.321347097189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 38) --------------------------------------- eigenvalue-minimisations : 3069 total energy-change (2. order) : 0.1977227E-02 (-0.1943361E-03) number of electron 1495.9999801 magnetization augmentation part 61.3077312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 10.5761 3.1044 3.1044 2.3884 2.0376 2.0376 2.0383 2.0383 1.7028 1.5068 1.5068 0.9666 0.9666 1.1055 1.1055 0.9480 0.9480 0.8808 0.8808 0.8001 0.8001 0.4808 0.7021 0.5934 0.5934 0.4782 0.5406 0.0634 0.3553 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0535 free energy = -0.321363805024E+04 energy without entropy= -0.321348240072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 39) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.4306216E-03 (-0.1016428E-03) number of electron 1495.9999801 magnetization augmentation part 61.3080714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 10.8098 3.0744 3.0744 2.0318 2.0318 2.3907 2.0454 2.0454 1.7298 1.4677 1.4677 0.9623 0.9623 1.0989 1.0989 0.9499 0.9499 0.8834 0.8834 0.7979 0.7979 0.4799 0.7049 0.5940 0.5940 0.5524 0.4782 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0712 0.0535 free energy = -0.321363761961E+04 energy without entropy= -0.321348538633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 40) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.8244581E-04 (-0.4516451E-05) number of electron 1495.9999801 magnetization augmentation part 61.3079441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 10.8168 3.0747 3.0747 2.0330 2.0330 2.3949 2.0398 2.0398 1.7185 1.4668 1.4668 0.9623 0.9623 1.1046 1.1046 0.9482 0.9482 0.8826 0.8826 0.7975 0.7975 0.4802 0.7061 0.5934 0.5934 0.5560 0.4782 0.3553 0.0634 0.1420 0.1420 0.1736 0.1944 0.2333 0.2705 0.2996 0.0908 0.0908 0.0535 free energy = -0.321363770206E+04 energy without entropy= -0.321348478587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 41) --------------------------------------- eigenvalue-minimisations : 1278 total energy-change (2. order) :-0.3386813E-06 (-0.2387781E-06) number of electron 1495.9999801 magnetization augmentation part 61.3079441 magnetization free energy = -0.321363770240E+04 energy without entropy= -0.321348478111E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2578 2 -54.1481 3 -54.5209 4 -53.8328 5 -53.6640 6 -54.2883 7 -56.6778 8 -56.6358 9 -55.9903 10 -54.0917 11 -55.6150 12 -54.0271 13 -53.7825 14 -53.7518 15 -53.9916 16 -54.9282 17 -54.6361 18 -55.3412 19 -54.2864 20 -54.1649 21 -54.2214 22 -54.1707 23 -55.6810 24 -55.7363 25 -54.0132 26 -54.0689 27 -54.0727 28 -54.1452 29 -54.3192 30 -54.7546 31 -54.3395 32 -54.0298 33 -54.8020 34 -54.4845 35 -56.0650 36 -55.3903 37 -54.0969 38 -53.9375 39 -53.9533 40 -53.8362 41 -53.9653 42 -53.6574 43 -53.8193 44 -54.8882 45 -54.8780 46 -54.7962 47 -54.7085 48 -54.5957 49 -54.9791 50 -57.1021 51 -57.1357 52 -57.8889 53 -54.2835 54 -53.9668 55 -54.1341 56 -53.8066 57 -53.6130 58 -53.9872 59 -54.7142 60 -54.6486 61 -55.4001 62 -54.3233 63 -54.1044 64 -54.3924 65 -54.2017 66 -55.5716 67 -55.2562 68 -53.8552 69 -53.8471 70 -53.8869 71 -53.8736 72 -53.9965 73 -54.1544 74 -53.6626 75 -53.0471 76 -53.2114 77 -53.0695 78 -55.0775 79 -55.1713 80 -53.6607 81 -53.6305 82 -53.7710 83 -53.5759 84 -53.2872 85 -53.4434 86 -54.7410 87 -54.4892 88 -54.1711 89 -53.5734 90 -54.5515 91 -54.0141 92 -54.1927 93 -56.5714 94 -57.0651 95 -56.2790 96 -54.7539 97 -54.0501 98 -53.9119 99 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-54.2434 177 -54.2785 178 -54.4896 179 -56.8454 180 -56.5226 181 -57.3154 182 -53.6871 183 -53.5104 184 -53.4949 185 -53.2928 186 -53.1734 187 -53.3339 188 -54.1290 189 -53.9352 190 -54.8759 191 -54.1599 192 -53.9276 193 -53.9612 194 -53.8737 195 -55.3454 196 -55.3810 197 -54.3012 198 -54.1981 199 -53.9857 200 -54.4326 201 -54.6389 202 -54.4785 203 -54.7392 204 -54.4047 205 -55.2648 206 -53.8364 207 -54.3514 208 -55.7742 209 -54.2502 210 -54.0820 211 -54.2104 212 -54.1472 213 -53.4024 214 -53.4274 215 -55.3064 216 -53.4618 217 -54.6600 218 -54.9896 219 -54.2930 220 -55.8319 221 -55.2694 222 -56.2213 223 -55.5745 224 -57.9965 225 -54.4364 226 -54.3939 227 -54.0912 228 -54.0207 229 -53.8716 230 -53.7303 231 -54.7580 232 -54.2721 233 -55.2394 234 -54.1824 235 -54.0622 236 -54.1865 237 -54.1787 238 -55.4735 239 -55.5875 240 -54.4120 241 -54.8090 242 -54.8419 243 -54.9969 244 -56.4229 245 -54.0602 246 -54.6781 247 -54.4012 248 -54.5831 249 -54.0056 250 -54.6001 251 -55.2068 252 -53.9125 253 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XC(G=0): -7.6491 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5289 2.00000 2 -26.3200 2.00000 3 -26.1026 2.00000 4 -25.8149 2.00000 5 -25.3236 2.00000 6 -25.0515 2.00000 7 -24.9810 2.00000 8 -24.9254 2.00000 9 -24.8616 2.00000 10 -24.5323 2.00000 11 -23.8559 2.00000 12 -23.5352 2.00000 13 -23.1010 2.00000 14 -22.8024 2.00000 15 -22.6952 2.00000 16 -22.6624 2.00000 17 -22.6494 2.00000 18 -22.5615 2.00000 19 -22.4745 2.00000 20 -22.3737 2.00000 21 -22.3139 2.00000 22 -22.2313 2.00000 23 -22.2034 2.00000 24 -22.0317 2.00000 25 -21.8983 2.00000 26 -21.8882 2.00000 27 -21.8623 2.00000 28 -21.7256 2.00000 29 -21.6625 2.00000 30 -21.5006 2.00000 31 -21.3612 2.00000 32 -21.3139 2.00000 33 -21.0215 2.00000 34 -20.5228 2.00000 35 -20.4827 2.00000 36 -20.3721 2.00000 37 -20.3329 2.00000 38 -20.2589 2.00000 39 -20.2387 2.00000 40 -20.1953 2.00000 41 -20.0373 2.00000 42 -19.5352 2.00000 43 -19.4846 2.00000 44 -19.3547 2.00000 45 -19.3449 2.00000 46 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2.04321 16.21523 14.77424 -0.034646 0.014022 0.038343 3.69220 17.12947 13.22087 0.096219 -0.000292 0.178652 9.04388 1.30429 13.43449 -0.057884 -0.100016 0.030586 8.62399 13.41596 14.05162 1.723095 1.433704 -0.325180 9.73977 14.29611 15.11060 0.130056 0.273279 0.157408 11.21969 0.60352 11.49299 0.114457 -0.266741 0.106390 11.52118 13.64109 12.51777 0.172416 -0.020962 -0.002204 15.79579 13.54958 12.00118 0.067023 0.111250 -0.137526 13.39979 13.53655 11.57356 0.159440 0.213077 0.225842 13.34818 0.66623 11.83576 0.086535 -0.126373 0.139947 15.73635 0.65781 12.33078 -0.079535 -0.172033 -0.163432 0.02969 0.50506 5.82324 0.104042 0.014774 -0.106447 17.14457 16.23075 7.60667 -0.060722 0.084287 -0.014077 2.05753 1.89644 10.09141 -0.032355 -0.123289 -0.011687 2.37939 3.30552 8.12989 -0.125608 -0.283754 0.026169 4.28900 2.50979 4.39752 -0.005846 -0.095291 0.089761 0.46771 0.36902 4.05743 0.085134 0.135432 -0.111538 2.24918 16.09516 2.86527 0.146965 -0.019813 0.016219 6.59639 2.32946 16.62486 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6.79248 9.78265 0.014022 -0.154218 0.054732 10.68764 2.94275 11.10525 -0.055388 -0.074137 -0.000121 12.69083 1.87742 10.30367 0.111013 -0.168010 0.078129 13.60480 15.83116 9.07449 0.258967 0.237048 0.155834 12.84949 0.91210 8.77267 -0.026797 -0.129224 -0.096761 16.66152 2.54902 9.42854 0.508787 0.136598 -0.050571 -0.34940 0.36994 10.70484 0.011495 0.176845 -0.104482 -0.47596 13.45815 7.23515 0.259966 0.085926 0.186378 1.73460 14.63313 10.46377 0.102596 -0.078441 -0.142826 3.43004 15.72326 8.86082 0.096897 -0.034162 -0.111441 6.06569 15.25166 3.05687 -0.052709 0.052241 -0.037191 6.50143 13.97209 5.00941 -0.068569 -0.066871 0.005071 2.82222 11.81519 4.47385 0.124751 -0.033794 -0.073101 2.36574 13.11359 2.41142 0.205300 -0.083492 0.121893 15.48444 12.92979 9.24975 0.070520 0.123788 -0.057973 14.77918 13.92004 7.95634 0.048306 -0.083879 0.046299 14.15467 14.01641 9.58450 0.116043 0.188808 0.054117 0.55854 16.76552 12.02884 0.363787 -0.048697 -0.242359 0.81857 14.99347 12.08519 0.138582 -0.199687 -0.216146 0.60907 15.92266 13.52553 -0.383137 -0.059855 0.150836 8.61743 15.24349 11.72786 0.009753 -0.051442 -0.143314 3.93139 14.79830 10.16978 -0.010644 -0.244754 0.076734 4.93298 12.94953 11.30241 0.013161 0.002401 0.035522 6.98578 10.86498 14.74187 0.415767 0.000273 0.076463 5.75101 14.54957 14.28120 0.264053 0.085742 0.010073 6.93144 15.34990 16.43553 -0.098786 -0.021017 -0.022058 7.70257 10.73988 0.88071 0.134092 0.093685 -0.148607 9.44798 14.62642 0.61691 -0.079844 0.032648 0.003514 8.33043 11.57853 5.53482 0.081934 0.049320 -0.110225 8.09552 10.99747 3.19344 0.059399 -0.048072 -0.098385 9.73756 14.87466 2.20349 0.157087 -0.013596 -0.066341 9.99551 15.39411 4.54396 0.108960 -0.012272 -0.028108 6.23745 11.05039 8.20632 0.010137 0.037911 -0.125161 8.54680 11.51055 7.41533 -0.013052 -0.016938 0.056819 7.33780 15.43728 6.46463 -0.040232 -0.135069 -0.011452 4.94409 14.94152 6.86133 -0.241594 0.076888 -0.185653 0.79366 14.66519 5.67907 -0.036110 -0.098898 -0.554957 2.40633 11.23714 7.02051 -0.083702 0.373883 -0.120458 1.03353 10.55009 5.24159 -0.102704 -0.286934 -0.118165 0.98917 8.98926 1.96549 -0.002448 -0.071941 0.090031 16.82924 10.05907 3.77878 -0.049686 -0.026522 0.036176 -0.01892 13.83317 1.73265 0.028323 -0.061591 0.049752 1.22268 12.72847 -0.12796 -0.024011 -0.139703 0.118082 2.91872 0.26044 6.14534 -0.171886 0.501609 -0.108981 3.35784 15.94114 5.47925 0.407827 -0.391076 0.087830 4.05205 16.57413 7.08383 0.192514 -0.202216 -0.148705 2.97318 11.72375 9.25386 0.042514 0.195156 -0.231408 1.47524 12.54903 9.60664 -0.026974 0.002904 0.058958 2.97942 13.03167 10.39925 0.020685 0.009216 -0.167868 6.57131 3.95847 8.07248 0.186189 -0.051063 -0.119151 5.79028 2.21459 10.85148 0.034212 -0.035795 0.019819 0.31926 4.67018 16.47946 0.532059 -0.212162 -0.353294 16.07355 6.91609 3.19227 -0.306718 0.225480 0.551400 0.46964 12.23377 14.07134 0.105011 -0.093948 0.061629 8.89286 16.56129 9.30952 -0.026260 0.078175 -0.054553 14.30423 11.36690 11.99958 -0.398177 1.508399 0.911711 16.55354 7.56150 10.72145 2.735351 -2.888653 -0.050151 13.43978 5.51651 6.23698 -0.015947 -0.035364 0.042933 4.57833 4.97300 3.94210 0.185588 -0.107402 0.015170 8.15398 3.17893 15.46158 0.174421 -0.636724 0.702692 10.39353 -0.01521 0.88010 0.658137 -0.003486 -0.408492 14.80175 15.50527 1.91057 -0.072105 0.071861 -0.072014 16.31471 8.60047 0.11372 0.080610 -0.033705 0.026954 6.35931 15.26091 1.09315 0.732442 -0.027845 0.393878 1.74144 15.04897 0.74815 -0.204699 -0.045470 0.093504 1.51772 16.54928 10.02823 0.054457 0.080418 -0.159886 4.85723 0.06276 3.02686 -0.132336 -0.028367 0.114891 3.23933 11.90651 16.11076 0.351523 1.179912 -0.080939 1.77722 7.88483 0.66485 0.285808 0.929164 -1.038596 14.51361 3.15815 8.75977 0.008188 -0.112591 0.011276 4.94729 12.11509 6.05987 0.022256 0.024482 -0.019374 8.08802 1.22619 11.57257 -1.161435 -0.832688 -0.441888 3.97287 0.76035 9.65506 -0.188377 -0.035680 -0.046659 9.25852 13.94030 6.50404 0.080894 -0.052053 0.074694 16.57962 12.68751 4.00526 -0.094603 0.012023 0.274533 9.97454 6.65951 15.45751 0.023581 0.049482 0.074170 12.00073 5.70904 13.04190 0.047525 -0.057202 0.026602 12.22206 10.36825 5.71372 -0.014324 0.091582 0.018591 11.03382 11.14001 7.42529 -0.064126 0.038106 0.030417 15.16691 5.99024 12.52466 0.129084 0.104588 -0.119643 14.89691 2.61521 11.99064 0.135432 -0.028361 -0.164823 4.86124 14.50165 12.55813 -0.108377 -0.001117 -0.052232 6.57286 1.66487 13.62260 0.197925 -0.197975 0.016717 4.30657 7.73463 11.34549 -0.024039 -0.025890 0.044864 5.69286 9.36479 12.12703 -0.129759 -0.003378 -0.087950 6.36009 11.62041 12.38188 0.070456 -0.206234 -0.109887 8.52715 12.04925 12.28280 -0.081698 0.159145 0.318761 14.80075 16.86791 15.10562 -0.111973 -0.032821 0.151431 16.88547 5.76695 1.31996 0.336656 -0.352647 -0.259006 13.19389 17.08433 6.38589 -0.063839 -0.041219 0.025276 15.42838 9.26962 11.86317 0.135810 0.073787 0.431262 12.62670 11.32310 16.20966 -0.098593 0.012240 -0.038569 9.02421 1.50329 -0.16846 -1.197795 0.463413 -0.396718 11.76607 15.69657 11.84124 0.015453 0.117500 0.144083 4.03111 14.95605 1.33159 0.257190 -0.071055 0.096062 10.09598 5.37915 11.02007 -0.043106 0.082204 -0.042600 2.08078 10.14647 17.13281 -0.007739 0.109528 0.107301 8.75115 12.62993 1.11018 0.006157 0.087471 -0.198693 5.87131 1.20129 10.92926 -0.187403 0.333372 -0.217235 ----------------------------------------------------------------------------------- total drift: 0.089970 -0.091025 0.028048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3213.6377023988 eV energy without entropy= -3213.4847811057 energy(sigma->0) = -3213.58672863 d Force = 0.1817133E+00[-0.699E-02, 0.370E+00] d Energy = 0.1924067E+00-0.107E-01 d Force = 0.1289596E+03[ 0.129E+03, 0.129E+03] d Ewald = 0.1289635E+03-0.389E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3229261E+00 (-0.8588518E+01) number of electron 1495.9999800 magnetization augmentation part 61.2988442 magnetization free energy = -0.321396062815E+04 energy without entropy= -0.321381505009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1603166E+00 (-0.1907435E+00) number of electron 1495.9999799 magnetization augmentation part 61.3045360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6206 0.6206 free energy = -0.321412094478E+04 energy without entropy= -0.321397524761E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) :-0.7834604E-02 (-0.3626257E-01) number of electron 1495.9999799 magnetization augmentation part 61.2902914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6156 1.0117 0.2196 free energy = -0.321412877938E+04 energy without entropy= -0.321404079898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3752572E-01 (-0.2003349E-01) number of electron 1495.9999800 magnetization augmentation part 61.2905309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 1.1372 0.5231 0.1997 free energy = -0.321409125367E+04 energy without entropy= -0.321396522903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.1301786E-01 (-0.2814832E-01) number of electron 1495.9999797 magnetization augmentation part 61.2966863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 1.9609 0.9598 0.2163 0.1402 free energy = -0.321410427153E+04 energy without entropy= -0.321399944154E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 6) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.1055718E-01 (-0.1239770E-01) number of electron 1495.9999800 magnetization augmentation part 61.2827035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7296 2.0899 1.0034 0.2330 0.1829 0.1391 free energy = -0.321409371435E+04 energy without entropy= -0.321396017548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 7) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.9398063E-02 (-0.8495824E-02) number of electron 1495.9999799 magnetization augmentation part 61.3072788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 2.2498 0.9542 0.4325 0.2246 0.1769 0.1338 free energy = -0.321408431629E+04 energy without entropy= -0.321396292377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.3640794E-03 (-0.2690683E-02) number of electron 1495.9999799 magnetization augmentation part 61.2762418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 2.2787 0.9217 0.9217 0.2503 0.2033 0.1399 0.1296 free energy = -0.321408468037E+04 energy without entropy= -0.321395230242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 9) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.1067736E-02 (-0.1544526E-02) number of electron 1495.9999799 magnetization augmentation part 61.3000264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6414 2.2900 0.9605 0.9605 0.2677 0.2112 0.1847 0.1377 0.1191 free energy = -0.321408361263E+04 energy without entropy= -0.321396450079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 10) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) : 0.4859442E-03 (-0.2518485E-03) number of electron 1495.9999799 magnetization augmentation part 61.2959129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 2.3022 1.1000 1.1000 0.5319 0.2527 0.2053 0.1533 0.1365 0.1197 free energy = -0.321408312669E+04 energy without entropy= -0.321396128785E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 11) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1204180E-04 (-0.2158457E-03) number of electron 1495.9999799 magnetization augmentation part 61.2935794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6481 2.3178 1.2149 1.2149 0.6493 0.2597 0.2108 0.2108 0.1435 0.1355 0.1238 free energy = -0.321408313873E+04 energy without entropy= -0.321395951868E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.1295840E-03 (-0.1638288E-03) number of electron 1495.9999799 magnetization augmentation part 61.2910127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 2.3563 1.5919 1.0549 0.7042 0.7042 0.2568 0.2082 0.1763 0.1447 0.1356 0.1185 free energy = -0.321408300915E+04 energy without entropy= -0.321395798529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 13) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.4928571E-04 (-0.4500346E-04) number of electron 1495.9999799 magnetization augmentation part 61.2919612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 2.4101 1.7111 0.9845 0.9845 0.7476 0.2962 0.2537 0.2069 0.1731 0.1444 0.1355 0.1193 free energy = -0.321408295986E+04 energy without entropy= -0.321396013995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 14) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) : 0.3686531E-04 (-0.2259343E-04) number of electron 1495.9999799 magnetization augmentation part 61.2930755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 2.5214 1.8505 1.1007 1.1007 0.7390 0.5306 0.2614 0.2382 0.2057 0.1735 0.1444 0.1355 0.1192 free energy = -0.321408292299E+04 energy without entropy= -0.321395853251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 15) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.4432441E-05 (-0.5581196E-05) number of electron 1495.9999799 magnetization augmentation part 61.2930755 magnetization free energy = -0.321408292743E+04 energy without entropy= -0.321395962096E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2588 2 -54.1461 3 -54.5101 4 -53.8333 5 -53.6683 6 -54.2906 7 -56.6680 8 -56.6446 9 -55.9948 10 -54.0987 11 -55.6117 12 -54.0303 13 -53.7877 14 -53.7557 15 -53.9967 16 -54.9306 17 -54.6436 18 -55.3402 19 -54.2796 20 -54.1574 21 -54.2204 22 -54.1695 23 -55.6718 24 -55.7416 25 -54.0126 26 -54.0773 27 -54.0800 28 -54.1540 29 -54.3275 30 -54.7739 31 -54.3419 32 -54.0325 33 -54.8108 34 -54.4930 35 -56.0814 36 -55.3958 37 -54.0973 38 -53.9419 39 -53.9603 40 -53.8423 41 -53.9807 42 -53.6689 43 -53.8231 44 -54.9120 45 -54.8970 46 -54.8073 47 -54.7225 48 -54.6116 49 -54.9915 50 -57.1003 51 -57.1141 52 -57.8976 53 -54.2918 54 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0.068420 -0.030563 0.085394 7.32042 8.42846 11.04830 -0.108961 0.066162 -0.026907 5.38489 5.78567 13.90552 -0.109277 0.073980 0.047609 7.21999 4.12096 13.67417 -0.065515 -0.095351 0.150210 9.86781 7.21648 9.93828 -0.067503 -0.038585 0.142525 9.73445 3.72320 12.36062 -0.093754 -0.041165 0.047079 14.11770 5.61592 8.78925 0.018684 0.113309 0.021806 12.10478 6.79519 9.79642 0.023660 -0.130678 0.042339 10.68922 2.94330 11.10830 -0.059510 -0.067700 -0.007162 12.69541 1.88060 10.30973 0.105279 -0.133488 0.068137 13.59897 15.83741 9.05817 0.301941 0.239103 0.166536 12.85021 0.92371 8.77197 0.085535 -0.160743 -0.068990 16.66420 2.54989 9.43031 0.505684 0.078943 -0.048458 -0.34876 0.37009 10.70008 0.015373 0.150030 -0.046356 -0.46742 13.45027 7.23433 0.213613 0.064302 0.180069 1.73633 14.63410 10.45952 0.113066 -0.122214 -0.079385 3.43063 15.71975 8.86165 0.137863 0.018511 -0.116519 6.06435 15.24887 3.06226 -0.037456 0.079071 -0.059415 6.50972 13.95745 5.00044 -0.051641 -0.059712 0.023216 2.83035 11.79636 4.46388 0.146270 -0.027076 -0.078869 2.36620 13.10592 2.41242 0.242652 -0.070204 0.144140 15.48948 12.92973 9.24969 0.063702 0.094821 -0.067026 14.77418 13.91640 7.95668 0.039269 -0.099772 0.009023 14.16102 14.01530 9.58776 0.054594 0.181417 0.075508 0.56703 16.76219 12.02819 0.348698 -0.154969 -0.191874 0.82363 14.98683 12.09546 0.177282 -0.241716 -0.227509 0.60113 15.92505 13.53080 -0.339352 -0.065848 0.181867 8.61479 15.24618 11.72683 0.032399 -0.066994 -0.159781 3.92975 14.79574 10.17277 0.041689 -0.238375 0.072791 4.93035 12.94885 11.30438 0.011556 -0.014174 0.035398 7.00860 10.87185 14.73393 0.436386 -0.009657 0.073312 5.75169 14.56023 14.27800 0.305154 0.103194 0.017939 6.93313 15.36307 16.43532 -0.124852 -0.032117 -0.016054 7.71726 10.73870 0.87008 0.143628 0.105130 -0.147954 9.44993 14.63306 0.61578 -0.084187 0.036748 0.006265 8.32749 11.58151 5.53063 0.106000 0.071482 -0.136300 8.10882 10.99625 3.19012 0.061937 -0.034487 -0.101863 9.75211 14.87155 2.20148 0.173170 0.024235 -0.098343 9.99815 15.39641 4.54170 0.112911 -0.029401 -0.036658 6.25275 11.04315 8.21183 0.003985 0.042044 -0.125373 8.55838 11.51423 7.41066 -0.029906 0.004624 0.057268 7.32502 15.43414 6.46136 -0.022462 -0.113216 -0.028354 4.93618 14.92414 6.85384 -0.186051 0.057806 -0.148072 0.78737 14.66329 5.68034 -0.026115 -0.104816 -0.525382 2.40245 11.23285 7.01852 -0.085684 0.412232 -0.123354 1.03031 10.55119 5.24237 -0.122889 -0.181201 -0.085933 0.99290 8.98274 1.97730 -0.008309 -0.076079 0.100148 16.82844 10.05424 3.78635 -0.051876 -0.031273 0.035442 -0.01677 13.82575 1.73381 0.013317 -0.061404 0.055717 1.21999 12.71568 -0.12718 -0.017403 -0.120922 0.109998 2.92018 0.25800 6.12807 -0.162939 0.382123 -0.067707 3.36033 15.93504 5.47909 0.462123 -0.437659 0.019220 4.05052 16.58673 7.07862 0.318195 -0.226677 -0.065892 2.98406 11.72186 9.24066 0.033531 0.219171 -0.219225 1.48277 12.53868 9.59988 -0.000302 0.027154 0.046307 2.98714 13.02542 10.39262 0.017695 0.005164 -0.154993 6.58568 3.95968 8.05719 0.165492 -0.028393 -0.122943 5.80139 2.21305 10.85028 0.035257 -0.006214 0.026514 0.32268 4.68754 16.47105 0.471706 -0.179806 -0.345575 16.07557 6.90617 3.19716 -0.308554 0.234317 0.533721 0.48169 12.23571 14.08231 0.098870 -0.090372 0.035836 8.88858 16.55631 9.30796 -0.017754 0.077664 -0.071584 14.30218 11.37040 11.99554 -0.253652 0.985715 0.608035 16.55436 7.55144 10.71863 1.677148 -1.821980 -0.026117 13.43752 5.51685 6.24369 -0.014124 -0.020965 0.044701 4.58053 4.97084 3.93293 0.146609 -0.129415 0.000185 8.15579 3.18846 15.46233 0.071073 -0.593880 0.678725 10.39531 -0.01115 0.87382 0.324169 -0.026010 -0.555225 14.79664 15.50351 1.89952 -0.036260 0.084601 -0.044139 16.31423 8.59939 0.10857 0.087520 -0.041125 0.048872 6.35638 15.27420 1.09823 0.401672 0.037659 0.272991 1.73359 15.04623 0.74881 0.479042 0.073362 -0.074807 1.51703 16.54977 10.02895 0.076362 0.119252 -0.209095 4.85984 0.06375 3.04022 -0.186286 0.010577 0.105043 3.23677 11.89930 16.11543 0.284273 0.856196 -0.068311 1.77384 7.88059 0.66488 0.031099 0.367032 -0.452292 14.52033 3.16554 8.76719 -0.035552 -0.088791 0.044340 4.96251 12.09817 6.05437 0.004308 0.039784 0.019537 8.10049 1.21997 11.57080 -1.445429 -0.972579 -0.505163 3.97546 0.76937 9.65894 -0.289157 0.024269 -0.121213 9.25527 13.94789 6.49801 0.103486 -0.015448 0.133399 16.57286 12.68377 4.00534 -0.078994 -0.002556 0.307613 9.98054 6.66409 15.47901 0.112748 0.017189 0.094430 12.00980 5.70882 13.03252 -0.057941 -0.045437 -0.007844 12.21457 10.36930 5.71578 -0.020286 0.094277 0.012019 11.03289 11.13964 7.43329 -0.061471 0.037365 0.018595 15.17446 5.99758 12.53109 0.068567 0.085024 -0.104041 14.90287 2.61260 11.99611 0.136344 -0.019974 -0.169196 4.86209 14.50254 12.55880 -0.124483 -0.003778 -0.050871 6.56564 1.66820 13.61254 0.254535 -0.195969 0.038995 4.30114 7.72672 11.34621 -0.039098 -0.026950 0.034644 5.68296 9.35908 12.12062 -0.126741 0.022197 -0.084006 6.37102 11.61584 12.38442 0.034932 -0.273827 -0.177289 8.53407 12.06275 12.28274 -0.065091 0.159349 0.387657 14.80555 16.87040 15.11041 -0.138610 -0.090222 0.132215 16.88542 5.76507 1.31836 0.229677 -0.289539 -0.252112 13.18788 17.08526 6.38718 -0.061144 -0.029507 0.028528 15.42688 9.26939 11.85848 0.121291 0.050160 0.354589 12.61786 11.32244 16.20984 -0.078795 0.016211 -0.002673 9.01594 1.51609 -0.16307 -0.963678 0.341898 -0.349986 11.77149 15.69562 11.84219 -0.000161 0.142772 0.145731 4.02831 14.96086 1.33696 0.167128 -0.013522 -0.032273 10.09581 5.37859 11.02520 -0.064541 0.084397 -0.019830 2.07939 10.13646 17.13793 -0.014287 0.098871 0.144812 8.76145 12.63071 1.10538 0.043250 0.186526 -0.177100 5.87838 1.20002 10.92924 -0.215068 0.351677 -0.238229 ----------------------------------------------------------------------------------- total drift: 0.110684 -0.100763 0.025908 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3214.0829274274 eV energy without entropy= -3213.9596209560 energy(sigma->0) = -3214.04182527 d Force = 0.4507707E+00[ 0.383E+00, 0.519E+00] d Energy = 0.4452250E+00 0.555E-02 d Force = 0.1172437E+03[ 0.117E+03, 0.117E+03] d Ewald = 0.1172456E+03-0.194E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.445225 1 .order -0.450771 -0.518887 -0.382655 (g-gl).g = 0.546E+01 g.g = 0.509E+01 gl.gl = 0.333E+01 g(Force) = 0.509E+01 g(Stress)= 0.000E+00 ortho =-0.321E-01 gamma = 1.64266 trial = 0.10291 opt step = 0.39198 (harmonic = 0.39198) maximal distance =0.16028013 next E = -3214.625885 (d E = -0.98818) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.7489587E+00 (-0.6762564E+02) number of electron 1496.0000022 magnetization augmentation part 61.2516392 magnetization free energy = -0.321333396428E+04 energy without entropy= -0.321323247757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.1338479E+01 (-0.1575210E+01) number of electron 1496.0000016 magnetization augmentation part 61.3275026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6875 0.6875 free energy = -0.321467244361E+04 energy without entropy= -0.321449491133E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.1731676E-01 (-0.3454077E+00) number of electron 1496.0000018 magnetization augmentation part 61.3023535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 0.9310 0.3341 free energy = -0.321468976037E+04 energy without entropy= -0.321464184775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.1678027E+00 (-0.1900170E+00) number of electron 1496.0000017 magnetization augmentation part 61.2457453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 1.0518 0.5028 0.2499 free energy = -0.321452195771E+04 energy without entropy= -0.321446977833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.2925850E-01 (-0.2390495E+00) number of electron 1496.0000015 magnetization augmentation part 61.2851753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 1.9144 0.9411 0.2980 0.1620 free energy = -0.321449269921E+04 energy without entropy= -0.321443399088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 6) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.2946906E-01 (-0.7479677E-01) number of electron 1496.0000018 magnetization augmentation part 61.2750695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.0507 0.9534 0.2633 0.2633 0.1540 free energy = -0.321446323015E+04 energy without entropy= -0.321433750951E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 7) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) : 0.3758788E-01 (-0.2370348E-01) number of electron 1496.0000015 magnetization augmentation part 61.2658305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.2226 0.9772 0.5878 0.3135 0.1654 0.1290 free energy = -0.321442564227E+04 energy without entropy= -0.321430591235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 8) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.1270442E-01 (-0.1847450E-01) number of electron 1496.0000016 magnetization augmentation part 61.2640543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 2.2597 0.9320 0.7782 0.3226 0.3226 0.1613 0.1320 free energy = -0.321441293785E+04 energy without entropy= -0.321429697801E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 9) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5156584E-03 (-0.4224756E-02) number of electron 1496.0000016 magnetization augmentation part 61.2634674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 2.2874 1.0197 1.0197 0.4463 0.3177 0.1882 0.1583 0.1302 free energy = -0.321441242219E+04 energy without entropy= -0.321430179345E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 10) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) : 0.2505444E-02 (-0.1337777E-02) number of electron 1496.0000016 magnetization augmentation part 61.2609751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6859 2.3080 1.1325 1.1325 0.4255 0.3979 0.3105 0.1305 0.1584 0.1773 free energy = -0.321440991675E+04 energy without entropy= -0.321429995460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 11) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.5038551E-03 (-0.6280625E-03) number of electron 1496.0000016 magnetization augmentation part 61.2670659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.3173 1.3519 1.0935 0.6515 0.5401 0.3038 0.2615 0.1305 0.1732 0.1571 free energy = -0.321440941290E+04 energy without entropy= -0.321429666105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 12) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.3047976E-03 (-0.2068750E-03) number of electron 1496.0000016 magnetization augmentation part 61.2639576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 2.3537 1.4288 0.9935 0.8847 0.8847 0.3606 0.3136 0.2503 0.1305 0.1721 0.1569 free energy = -0.321440910810E+04 energy without entropy= -0.321429511922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 13) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) : 0.6655483E-04 (-0.7505930E-04) number of electron 1496.0000016 magnetization augmentation part 61.2668421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.4001 1.5774 1.1267 1.1267 0.7597 0.4341 0.3046 0.3046 0.2439 0.1305 0.1723 0.1569 free energy = -0.321440904154E+04 energy without entropy= -0.321429859030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 14) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.5083767E-04 (-0.5851556E-04) number of electron 1496.0000016 magnetization augmentation part 61.2639347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 2.4916 1.5522 1.2926 1.2926 0.8364 0.4317 0.4317 0.3055 0.1305 0.1569 0.1722 0.2408 0.2408 free energy = -0.321440899071E+04 energy without entropy= -0.321429566978E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 15) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) : 0.6615806E-04 (-0.1520374E-04) number of electron 1496.0000016 magnetization augmentation part 61.2656690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.5775 1.8363 1.3249 1.0671 0.7818 0.7818 0.5303 0.3760 0.3079 0.1305 0.1569 0.1722 0.2499 0.2381 free energy = -0.321440892455E+04 energy without entropy= -0.321429794552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 16) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) :-0.8582720E-06 (-0.8562682E-05) number of electron 1496.0000016 magnetization augmentation part 61.2656690 magnetization free energy = -0.321440892541E+04 energy without entropy= -0.321429733968E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2677 2 -54.1426 3 -54.4862 4 -53.8390 5 -53.6543 6 -54.2980 7 -56.6421 8 -56.6721 9 -56.0199 10 -54.0872 11 -55.5834 12 -54.0177 13 -53.7872 14 -53.7332 15 -53.9892 16 -54.9134 17 -54.6358 18 -55.3257 19 -54.2475 20 -54.1246 21 -54.2102 22 -54.1655 23 -55.6373 24 -55.7357 25 -53.9976 26 -54.0792 27 -54.0987 28 -54.1700 29 -54.3352 30 -54.7870 31 -54.3254 32 -54.0166 33 -54.8089 34 -54.4905 35 -56.0994 36 -55.3914 37 -54.0787 38 -53.9347 39 -53.9625 40 -53.8446 41 -54.0062 42 -53.6783 43 -53.8165 44 -55.0721 45 -55.0420 46 -54.9132 47 -54.8405 48 -54.7326 49 -55.1052 50 -57.2083 51 -57.1884 52 -57.9547 53 -54.3258 54 -54.0134 55 -54.1567 56 -53.8350 57 -53.6417 58 -54.0048 59 -54.7274 60 -54.6709 61 -55.4058 62 -54.3296 63 -54.1063 64 -54.3979 65 -54.2074 66 -55.5856 67 -55.2863 68 -53.8871 69 -53.8672 70 -53.9152 71 -53.8999 72 -54.0177 73 -54.1565 74 -53.6770 75 -53.0565 76 -53.2298 77 -53.0898 78 -55.0865 79 -55.1963 80 -53.6842 81 -53.6543 82 -53.7956 83 -53.6115 84 -53.2848 85 -53.4410 86 -54.7506 87 -54.4940 88 -54.1648 89 -53.5487 90 -54.5837 91 -54.0174 92 -54.2030 93 -56.6283 94 -57.1396 95 -56.2462 96 -54.7531 97 -54.0679 98 -53.8971 99 -54.2226 100 -54.5411 101 -54.2208 102 -54.4452 103 -54.9787 104 -55.3203 105 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0.005850 16.67171 2.55233 9.43528 0.498730 -0.084861 -0.043622 -0.34695 0.37052 10.68672 0.027368 0.076121 0.116522 -0.44345 13.42813 7.23204 0.089233 0.006505 0.165545 1.74120 14.63681 10.44758 0.144764 -0.243921 0.097588 3.43230 15.70989 8.86399 0.246775 0.163185 -0.131028 6.06061 15.24104 3.07739 0.000032 0.150822 -0.118071 6.53298 13.91631 4.97524 -0.013095 -0.038866 0.068490 2.85320 11.74348 4.43587 0.208648 -0.003156 -0.095661 2.36748 13.08436 2.41522 0.351603 -0.031662 0.208796 15.50363 12.92959 9.24952 0.048336 0.016925 -0.094053 14.76016 13.90618 7.95761 0.012676 -0.145480 -0.087686 14.17885 14.01217 9.59690 -0.110850 0.162451 0.135472 0.59086 16.75285 12.02638 0.306595 -0.445964 -0.047961 0.83784 14.96815 12.12432 0.278903 -0.353138 -0.251971 0.57882 15.93176 13.54562 -0.227775 -0.083288 0.235724 8.60737 15.25373 11.72395 0.088668 -0.112048 -0.209930 3.92517 14.78856 10.18119 0.189160 -0.220486 0.060433 4.92296 12.94694 11.30989 0.006707 -0.056280 0.035084 7.07270 10.89117 14.71163 0.459043 0.017497 0.082999 5.75360 14.59018 14.26902 0.421256 0.168362 0.049112 6.93786 15.40005 16.43473 -0.189425 -0.061077 -0.004614 7.75855 10.73539 0.84023 0.167944 0.145848 -0.146717 9.45544 14.65171 0.61258 -0.099317 0.050505 0.014371 8.31924 11.58986 5.51887 0.178745 0.139289 -0.215912 8.14618 10.99281 3.18081 0.068131 0.004468 -0.111242 9.79296 14.86281 2.19583 0.218020 0.132529 -0.190183 10.00556 15.40287 4.53534 0.122946 -0.081327 -0.063991 6.29572 11.02282 8.22733 -0.009832 0.065967 -0.129482 8.59090 11.52455 7.39756 -0.082794 0.067568 0.058543 7.28914 15.42533 6.45219 0.025085 -0.056891 -0.071641 4.91395 14.87534 6.83278 -0.007966 -0.002737 -0.032298 0.76971 14.65797 5.68388 0.004051 -0.122461 -0.440162 2.39157 11.22079 7.01295 -0.099861 0.533214 -0.137303 1.02126 10.55427 5.24456 -0.171126 0.113662 -0.004145 1.00337 8.96444 2.01045 -0.021619 -0.089434 0.131648 16.82616 10.04065 3.80759 -0.057661 -0.045090 0.036050 -0.01072 13.80490 1.73707 -0.026141 -0.059548 0.071923 1.21243 12.67975 -0.12500 0.001920 -0.068203 0.087804 2.92428 0.25114 6.07957 -0.128328 0.041453 0.065678 3.36734 15.91789 5.47865 0.613936 -0.566663 -0.163457 4.04620 16.62213 7.06401 0.645439 -0.276607 0.153447 3.01464 11.71653 9.20355 0.002172 0.299190 -0.180054 1.50392 12.50962 9.58090 0.084095 0.101331 0.010056 3.00884 13.00784 10.37397 0.006236 -0.007077 -0.126039 6.62606 3.96309 8.01423 0.114586 0.025710 -0.136066 5.83260 2.20871 10.84688 0.039072 0.065981 0.044970 0.33231 4.73630 16.44744 0.266660 -0.073585 -0.309731 16.08125 6.87832 3.21089 -0.324091 0.255808 0.465064 0.51554 12.24117 14.11312 0.039551 -0.084171 -0.033516 8.87655 16.54233 9.30358 -0.001834 0.082136 -0.124644 14.29645 11.38022 11.98420 0.113597 -0.371623 -0.188686 16.55666 7.52318 10.71070 -0.756160 0.704039 -0.005305 13.43118 5.51782 6.26253 -0.008511 0.028292 0.052954 4.58672 4.96476 3.90717 0.024150 -0.178532 -0.058537 8.16085 3.21525 15.46442 -0.219270 -0.460906 0.567316 10.40032 0.00026 0.85619 -0.580199 -0.042983 -0.889895 14.78228 15.49857 1.86850 0.047894 0.088323 0.018604 16.31289 8.59636 0.09411 0.103105 -0.061325 0.105187 6.34818 15.31154 1.11253 -0.477124 0.193244 -0.047571 1.71155 15.03851 0.75067 2.150346 0.373867 -0.480325 1.51512 16.55113 10.03099 0.132338 0.221625 -0.358532 4.86717 0.06654 3.07776 -0.364671 0.165958 0.061968 3.22959 11.87904 16.12856 0.112257 -0.017668 -0.035308 1.76435 7.86869 0.66496 -0.881642 -1.582552 1.529144 14.53920 3.18630 8.78804 -0.174631 -0.014708 0.149902 5.00524 12.05065 6.03893 -0.046379 0.107751 0.139226 8.13550 1.20252 11.56585 -2.192103 -1.326572 -0.665468 3.98274 0.79473 9.66985 -0.554375 0.192553 -0.314555 9.24614 13.96920 6.48105 0.163187 0.088228 0.281717 16.55386 12.67329 4.00555 -0.049550 -0.047025 0.384720 9.99738 6.67694 15.53939 0.078330 0.055556 0.063709 12.03528 5.70819 13.00618 -0.418161 0.016434 -0.127968 12.19352 10.37223 5.72158 -0.033115 0.092209 -0.002365 11.03027 11.13858 7.45577 -0.029424 0.026706 0.007076 15.19567 6.01820 12.54915 -0.102715 0.039251 -0.080850 14.91961 2.60526 12.01148 0.144335 0.007644 -0.189678 4.86448 14.50503 12.56067 -0.165431 -0.016040 -0.051763 6.54537 1.67754 13.58426 0.406859 -0.253279 0.121453 4.28591 7.70448 11.34823 -0.069317 -0.038941 0.025755 5.65517 9.34305 12.10260 -0.119921 0.073202 -0.058956 6.40173 11.60301 12.39154 -0.027975 -0.441601 -0.349365 8.55351 12.10066 12.28260 -0.030714 0.160444 0.577754 14.81905 16.87738 15.12385 -0.199655 -0.250992 0.083677 16.88527 5.75979 1.31389 -0.074146 -0.113704 -0.246202 13.17101 17.08786 6.39081 -0.058351 -0.007277 0.039324 15.42268 9.26876 11.84529 0.082951 -0.010055 0.180122 12.59305 11.32059 16.21036 -0.046787 0.039484 0.030618 8.99274 1.55206 -0.14796 -0.364890 0.049424 -0.288483 11.78671 15.69294 11.84484 -0.039952 0.204428 0.169168 4.02045 14.97435 1.35206 -0.080414 0.140081 -0.384072 10.09533 5.37703 11.03960 -0.130655 0.094214 0.047254 2.07548 10.10836 17.15230 -0.032610 0.077134 0.250457 8.79038 12.63292 1.09189 0.125912 0.478381 -0.135469 5.89823 1.19646 10.92920 -0.296114 0.399447 -0.304160 ----------------------------------------------------------------------------------- total drift: 0.148904 -0.118079 0.045558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3214.4089254060 eV energy without entropy= -3214.2973396813 energy(sigma->0) = -3214.37173016 d Force = 0.2381495E+00[-0.599E+00, 0.107E+01] d Energy = 0.3259980E+00-0.878E-01 d Force = 0.3299333E+03[ 0.330E+03, 0.330E+03] d Ewald = 0.3300146E+03-0.813E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.4699323E-01 (-0.8685033E+01) number of electron 1495.9999920 magnetization augmentation part 61.2741673 magnetization free energy = -0.321436193132E+04 energy without entropy= -0.321424878880E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.1637429E+00 (-0.1885123E+00) number of electron 1495.9999923 magnetization augmentation part 61.2571543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5421 0.5421 free energy = -0.321452567426E+04 energy without entropy= -0.321443016007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.1595528E-03 (-0.4362839E-01) number of electron 1495.9999921 magnetization augmentation part 61.2891945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6247 1.0244 0.2251 free energy = -0.321452583382E+04 energy without entropy= -0.321437383524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) : 0.1388263E-01 (-0.3388453E-01) number of electron 1495.9999924 magnetization augmentation part 61.2931519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5779 1.1586 0.3912 0.1838 free energy = -0.321451195119E+04 energy without entropy= -0.321436656928E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 5) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.4362826E-02 (-0.2561141E-01) number of electron 1495.9999922 magnetization augmentation part 61.2777754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6143 1.3225 0.7466 0.2454 0.1428 free energy = -0.321450758836E+04 energy without entropy= -0.321438196128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) : 0.9739146E-02 (-0.1687722E-01) number of electron 1495.9999922 magnetization augmentation part 61.2772471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 1.8049 0.8788 0.4861 0.1901 0.1387 free energy = -0.321449784921E+04 energy without entropy= -0.321436460155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 7) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.3858970E-02 (-0.1392471E-01) number of electron 1495.9999921 magnetization augmentation part 61.2842153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 2.1366 0.8114 0.6369 0.2133 0.1802 0.1358 free energy = -0.321450170818E+04 energy without entropy= -0.321439696932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.7672570E-02 (-0.1187510E-01) number of electron 1495.9999922 magnetization augmentation part 61.2769218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 2.2054 0.7226 0.7226 0.2775 0.1931 0.1322 0.1495 free energy = -0.321449403561E+04 energy without entropy= -0.321437843502E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 9) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.3804996E-02 (-0.1054775E-02) number of electron 1495.9999922 magnetization augmentation part 61.2755198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.2250 0.7945 0.7945 0.6735 0.2430 0.1907 0.1434 0.1296 free energy = -0.321449023062E+04 energy without entropy= -0.321437552425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 10) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.4503267E-03 (-0.5850976E-03) number of electron 1495.9999922 magnetization augmentation part 61.2758541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6299 2.2298 0.8972 0.8972 0.7289 0.2594 0.1996 0.1857 0.1427 0.1289 free energy = -0.321449068094E+04 energy without entropy= -0.321437877001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 11) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.9155272E-03 (-0.3803067E-03) number of electron 1495.9999922 magnetization augmentation part 61.2740207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 2.2378 1.0515 1.0515 0.8376 0.4748 0.2506 0.1946 0.1740 0.1419 0.1290 free energy = -0.321448976542E+04 energy without entropy= -0.321437748536E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 12) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) : 0.6694881E-04 (-0.8092459E-04) number of electron 1495.9999922 magnetization augmentation part 61.2777211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 2.2336 1.3621 1.3621 0.7269 0.7269 0.3244 0.2502 0.1941 0.1730 0.1418 0.1290 free energy = -0.321448969847E+04 energy without entropy= -0.321437587963E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 13) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) : 0.2440784E-03 (-0.6878904E-04) number of electron 1495.9999922 magnetization augmentation part 61.2754668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 2.2506 1.7619 1.7619 0.8392 0.8392 0.5844 0.2599 0.2338 0.1934 0.1719 0.1290 0.1418 free energy = -0.321448945439E+04 energy without entropy= -0.321437960575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 14) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) : 0.4171317E-04 (-0.8699307E-04) number of electron 1495.9999922 magnetization augmentation part 61.2707830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.3630 1.7961 1.7961 0.9486 0.6997 0.6997 0.3064 0.2677 0.2377 0.1938 0.1720 0.1290 0.1418 free energy = -0.321448941268E+04 energy without entropy= -0.321437630542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 15) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.6891909E-04 (-0.1797180E-03) number of electron 1495.9999922 magnetization augmentation part 61.2807559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7434 2.3765 1.8516 1.8516 0.9358 0.7750 0.7750 0.5097 0.2578 0.1290 0.1418 0.2339 0.1723 0.1942 0.2031 free energy = -0.321448948160E+04 energy without entropy= -0.321438130792E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 16) --------------------------------------- eigenvalue-minimisations : 1818 total energy-change (2. order) : 0.2210386E-03 (-0.2304321E-04) number of electron 1495.9999922 magnetization augmentation part 61.2782186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 2.4334 2.4334 2.3506 0.9471 0.9471 0.9392 0.6301 0.3752 0.1290 0.1418 0.1722 0.1938 0.2468 0.2468 0.2367 free energy = -0.321448926056E+04 energy without entropy= -0.321438013606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1204764E-03 (-0.1265557E-04) number of electron 1495.9999922 magnetization augmentation part 61.2766666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.8196 2.8196 1.9852 1.2655 1.0835 0.7746 0.7746 0.5619 0.3880 0.1290 0.1418 0.1722 0.1938 0.2462 0.2462 0.2378 free energy = -0.321448914008E+04 energy without entropy= -0.321437962354E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 18) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.7453869E-05 (-0.1385560E-04) number of electron 1495.9999922 magnetization augmentation part 61.2745264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 2.6776 2.6776 2.2133 1.3252 1.1227 0.8534 0.8534 0.5021 0.4796 0.3761 0.1290 0.1418 0.1722 0.1938 0.2511 0.2372 0.2372 free energy = -0.321448914753E+04 energy without entropy= -0.321437860029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 19) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) :-0.1345076E-04 (-0.6183450E-05) number of electron 1495.9999922 magnetization augmentation part 61.2755246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 2.8709 2.8709 2.1026 1.3223 1.0050 0.9047 0.9047 0.6084 0.6084 0.5322 0.3734 0.1290 0.1418 0.1722 0.1938 0.2490 0.2389 0.2389 free energy = -0.321448916099E+04 energy without entropy= -0.321437901343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 20) --------------------------------------- eigenvalue-minimisations : 1422 total energy-change (2. order) : 0.1257271E-05 (-0.5142494E-06) number of electron 1495.9999922 magnetization augmentation part 61.2755246 magnetization free energy = -0.321448915973E+04 energy without entropy= -0.321437891954E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2649 2 -54.1443 3 -54.4951 4 -53.8376 5 -53.6615 6 -54.2950 7 -56.6518 8 -56.6630 9 -56.0108 10 -54.0888 11 -55.5918 12 -54.0204 13 -53.7851 14 -53.7381 15 -53.9895 16 -54.9177 17 -54.6361 18 -55.3301 19 -54.2583 20 -54.1357 21 -54.2131 22 -54.1666 23 -55.6490 24 -55.7361 25 -54.0015 26 -54.0766 27 -54.0922 28 -54.1639 29 -54.3306 30 -54.7785 31 -54.3301 32 -54.0212 33 -54.8079 34 -54.4898 35 -56.0910 36 -55.3915 37 -54.0839 38 -53.9358 39 -53.9604 40 -53.8425 41 -53.9955 42 -53.6725 43 -53.8173 44 -55.0334 45 -55.0076 46 -54.8885 47 -54.8133 48 -54.7039 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10.28719 14.05510 -0.034549 -0.055527 -0.076038 2.18135 6.35917 15.49707 0.017836 -0.112665 0.046509 3.37002 6.35003 13.23102 0.078910 -0.008675 0.080866 7.31346 8.42187 11.05351 -0.116001 0.104426 -0.054010 5.39060 5.77889 13.92052 -0.153373 0.090193 0.059407 7.23003 4.12251 13.69069 -0.090007 -0.105133 0.164815 9.87362 7.21928 9.95528 -0.102339 -0.058929 0.159916 9.73383 3.72046 12.36886 -0.100457 -0.032490 0.040170 14.11581 5.63360 8.81016 0.048647 0.112323 0.008265 12.09783 6.80008 9.82126 0.038501 -0.086578 0.020155 10.69208 2.94430 11.11379 -0.065550 -0.056991 -0.021037 12.70367 1.88634 10.32066 0.095432 -0.069857 0.049649 13.58844 15.84869 9.02872 0.385182 0.250343 0.188700 12.85150 0.94465 8.77072 0.284249 -0.220296 -0.020421 16.66902 2.55145 9.43350 0.500981 -0.026551 -0.045299 -0.34760 0.37037 10.69150 0.023025 0.102467 0.058150 -0.45203 13.43605 7.23286 0.133576 0.026972 0.170575 1.73946 14.63584 10.45185 0.133206 -0.199932 0.034018 3.43170 15.71342 8.86316 0.208185 0.111562 -0.126239 6.06195 15.24384 3.07198 -0.013106 0.125547 -0.097754 6.52466 13.93102 4.98426 -0.026164 -0.046709 0.053264 2.84502 11.76240 4.44589 0.186747 -0.012273 -0.089499 2.36702 13.09207 2.41422 0.312931 -0.045214 0.185877 15.49857 12.92964 9.24958 0.054327 0.043946 -0.084146 14.76518 13.90984 7.95728 0.022558 -0.129120 -0.053885 14.17247 14.01329 9.59363 -0.053120 0.169492 0.114373 0.58234 16.75619 12.02703 0.321329 -0.343954 -0.099566 0.83276 14.97483 12.11400 0.243558 -0.313841 -0.244150 0.58680 15.92936 13.54032 -0.266152 -0.076854 0.221496 8.61002 15.25103 11.72498 0.069324 -0.095465 -0.191467 3.92681 14.79113 10.17818 0.136918 -0.227020 0.065149 4.92560 12.94762 11.30792 0.008435 -0.041720 0.035221 7.04977 10.88426 14.71961 0.456202 -0.001279 0.075914 5.75292 14.57946 14.27223 0.380084 0.142671 0.035791 6.93617 15.38682 16.43494 -0.167455 -0.050877 -0.007629 7.74378 10.73658 0.85090 0.159431 0.129863 -0.146496 9.45347 14.64504 0.61372 -0.093764 0.045890 0.011452 8.32219 11.58687 5.52308 0.151539 0.114276 -0.186306 8.13282 10.99404 3.18414 0.065755 -0.009635 -0.107790 9.77835 14.86594 2.19785 0.201542 0.093813 -0.156880 10.00291 15.40056 4.53762 0.119308 -0.062062 -0.053909 6.28035 11.03010 8.22179 -0.005505 0.055675 -0.127283 8.57927 11.52086 7.40224 -0.063593 0.045122 0.057925 7.30198 15.42848 6.45547 0.008534 -0.076550 -0.056462 4.92190 14.89279 6.84031 -0.074808 0.019703 -0.074913 0.77602 14.65988 5.68261 -0.006989 -0.116171 -0.470879 2.39546 11.22510 7.01495 -0.093468 0.487707 -0.131120 1.02450 10.55317 5.24378 -0.154181 0.009089 -0.033145 0.99962 8.97098 1.99859 -0.016926 -0.085030 0.120549 16.82698 10.04551 3.79999 -0.055699 -0.040365 0.036072 -0.01288 13.81236 1.73591 -0.012164 -0.060327 0.066136 1.21513 12.69260 -0.12578 -0.004921 -0.086864 0.095559 2.92281 0.25360 6.09692 -0.142009 0.162864 0.015374 3.36483 15.92403 5.47881 0.559563 -0.520403 -0.098766 4.04775 16.60947 7.06923 0.532004 -0.261917 0.076962 3.00370 11.71844 9.21682 0.014399 0.268382 -0.194541 1.49635 12.52002 9.58769 0.053309 0.074376 0.023044 3.00108 13.01413 10.38064 0.010137 -0.002585 -0.136104 6.61162 3.96187 8.02960 0.131812 0.007399 -0.131149 5.82144 2.21026 10.84809 0.037649 0.040730 0.038270 0.32887 4.71886 16.45589 0.347365 -0.114891 -0.329704 16.07922 6.88828 3.20598 -0.316283 0.250934 0.495758 0.50344 12.23922 14.10210 0.059333 -0.086488 -0.004705 8.88085 16.54733 9.30515 -0.008510 0.080565 -0.105137 14.29850 11.37671 11.98826 -0.011420 0.074372 0.073624 16.55583 7.53329 10.71353 0.007178 -0.105129 -0.007511 13.43345 5.51748 6.25579 -0.009740 0.011779 0.050380 4.58450 4.96693 3.91638 0.065986 -0.160575 -0.037712 8.15904 3.20567 15.46367 -0.118724 -0.507368 0.607165 10.39853 -0.00382 0.86250 -0.259079 -0.046966 -0.778462 14.78741 15.50034 1.87959 0.019351 0.085490 -0.001860 16.31337 8.59745 0.09928 0.097125 -0.053170 0.084420 6.35111 15.29818 1.10742 -0.174282 0.142275 0.063630 1.71943 15.04127 0.75000 1.594719 0.270670 -0.347557 1.51580 16.55064 10.03026 0.111950 0.185113 -0.306125 4.86455 0.06554 3.06434 -0.293766 0.104147 0.080214 3.23216 11.88628 16.12386 0.170870 0.284727 -0.045989 1.76775 7.87295 0.66493 -0.520475 -0.822919 0.763232 14.53245 3.17887 8.78059 -0.126737 -0.038733 0.112400 4.98996 12.06765 6.04445 -0.028722 0.081081 0.093705 8.12297 1.20876 11.56762 -1.934698 -1.207472 -0.612634 3.98014 0.78566 9.66595 -0.458999 0.130834 -0.245690 9.24941 13.96158 6.48712 0.143624 0.050570 0.229013 16.56066 12.67704 4.00547 -0.061549 -0.030555 0.355660 9.99135 6.67234 15.51779 0.097932 0.037750 0.073081 12.02617 5.70841 13.01560 -0.289821 -0.004218 -0.085232 12.20105 10.37118 5.71950 -0.026805 0.091215 0.003504 11.03121 11.13896 7.44773 -0.036632 0.028680 0.011659 15.18808 6.01082 12.54269 -0.038919 0.058220 -0.090823 14.91362 2.60788 12.00598 0.142202 -0.003743 -0.182110 4.86362 14.50414 12.56000 -0.150640 -0.011789 -0.051575 6.55262 1.67420 13.59438 0.354691 -0.226296 0.090591 4.29136 7.71244 11.34751 -0.058671 -0.036170 0.030142 5.66511 9.34878 12.10904 -0.123482 0.055254 -0.068885 6.39075 11.60760 12.38899 -0.009331 -0.385277 -0.290395 8.54655 12.08710 12.28265 -0.038042 0.157266 0.508149 14.81422 16.87488 15.11904 -0.177542 -0.193549 0.100471 16.88533 5.76168 1.31549 0.033213 -0.175362 -0.246492 13.17704 17.08693 6.38951 -0.059320 -0.016978 0.035354 15.42418 9.26899 11.85001 0.095210 0.009425 0.236903 12.60192 11.32125 16.21018 -0.057577 0.030417 0.017051 9.00104 1.53920 -0.15336 -0.575553 0.154742 -0.308973 11.78126 15.69390 11.84389 -0.023898 0.182981 0.158773 4.02326 14.96952 1.34666 0.006313 0.086704 -0.259114 10.09550 5.37759 11.03445 -0.107025 0.090335 0.022978 2.07688 10.11841 17.14716 -0.027635 0.081467 0.212268 8.78003 12.63213 1.09672 0.100311 0.373037 -0.146538 5.89113 1.19774 10.92922 -0.266132 0.382453 -0.279097 ----------------------------------------------------------------------------------- total drift: 0.145641 -0.109892 0.029069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3214.4891597279 eV energy without entropy= -3214.3789195355 energy(sigma->0) = -3214.45241300 d Force = 0.8494398E-01[-0.442E-01, 0.214E+00] d Energy = 0.8023432E-01 0.471E-02 d Force =-0.1181195E+03[-0.118E+03,-0.118E+03] d Ewald =-0.1181242E+03 0.470E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.7 % volume of typ 2: 0.5 % volume of typ 3: 0.8 % volume of typ 4: 0.4 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 1.522 0.048 2.295 2 0.689 1.518 0.038 2.245 3 0.666 1.416 0.030 2.112 4 0.680 1.501 0.038 2.219 5 0.679 1.418 0.029 2.126 6 0.674 1.460 0.039 2.173 7 0.693 1.402 0.085 2.180 8 0.696 1.412 0.089 2.197 9 0.672 1.392 0.061 2.124 10 0.684 1.476 0.033 2.193 11 0.671 1.396 0.048 2.115 12 0.688 1.513 0.037 2.238 13 0.702 1.504 0.036 2.242 14 0.693 1.502 0.033 2.227 15 0.697 1.527 0.042 2.267 16 0.688 1.470 0.040 2.198 17 0.686 1.492 0.040 2.218 18 0.682 1.476 0.045 2.203 19 0.693 1.497 0.032 2.222 20 0.698 1.499 0.032 2.229 21 0.697 1.502 0.033 2.232 22 0.697 1.499 0.032 2.228 23 0.679 1.435 0.055 2.169 24 0.680 1.424 0.055 2.159 25 0.697 1.493 0.032 2.222 26 0.697 1.480 0.032 2.209 27 0.699 1.512 0.033 2.243 28 0.697 1.487 0.033 2.216 29 0.687 1.494 0.038 2.219 30 0.690 1.413 0.033 2.136 31 0.707 1.514 0.041 2.263 32 0.704 1.516 0.035 2.255 33 0.674 1.432 0.038 2.144 34 0.683 1.492 0.039 2.213 35 0.660 1.389 0.051 2.099 36 0.683 1.436 0.050 2.169 37 0.695 1.499 0.032 2.227 38 0.694 1.489 0.033 2.216 39 0.702 1.496 0.033 2.231 40 0.695 1.489 0.033 2.216 41 0.673 1.508 0.026 2.206 42 0.679 1.527 0.027 2.233 43 0.696 1.494 0.033 2.223 44 0.700 1.516 0.038 2.254 45 0.702 1.528 0.039 2.270 46 0.696 1.493 0.033 2.222 47 0.696 1.489 0.033 2.217 48 0.697 1.479 0.032 2.207 49 0.694 1.476 0.035 2.206 50 0.696 1.440 0.089 2.225 51 0.696 1.436 0.090 2.223 52 0.665 1.309 0.074 2.049 53 0.689 1.488 0.035 2.212 54 0.692 1.487 0.032 2.212 55 0.690 1.505 0.038 2.234 56 0.694 1.497 0.033 2.224 57 0.703 1.512 0.035 2.250 58 0.699 1.532 0.041 2.273 59 0.681 1.481 0.039 2.200 60 0.688 1.507 0.042 2.236 61 0.684 1.488 0.046 2.218 62 0.696 1.510 0.033 2.240 63 0.701 1.517 0.033 2.251 64 0.693 1.501 0.033 2.227 65 0.694 1.506 0.032 2.232 66 0.688 1.456 0.056 2.200 67 0.688 1.461 0.055 2.205 68 0.698 1.504 0.032 2.235 69 0.696 1.492 0.033 2.221 70 0.698 1.514 0.033 2.246 71 0.698 1.498 0.033 2.229 72 0.693 1.475 0.036 2.204 73 0.656 1.446 0.038 2.140 74 0.690 1.442 0.035 2.167 75 0.685 1.514 0.031 2.229 76 0.693 1.481 0.032 2.206 77 0.692 1.513 0.032 2.237 78 0.694 1.435 0.060 2.189 79 0.687 1.457 0.055 2.199 80 0.695 1.502 0.032 2.230 81 0.696 1.496 0.032 2.224 82 0.693 1.502 0.033 2.228 83 0.699 1.498 0.033 2.230 84 0.674 1.495 0.025 2.194 85 0.680 1.495 0.026 2.201 86 0.679 1.457 0.043 2.179 87 0.698 1.562 0.042 2.303 88 0.699 1.533 0.040 2.272 89 0.708 1.479 0.032 2.219 90 0.697 1.519 0.042 2.258 91 0.703 1.508 0.034 2.246 92 0.702 1.495 0.040 2.238 93 0.699 1.431 0.086 2.216 94 0.683 1.460 0.072 2.215 95 0.671 1.341 0.055 2.066 96 0.693 1.434 0.034 2.161 97 0.678 1.514 0.038 2.230 98 0.698 1.528 0.040 2.267 99 0.690 1.480 0.032 2.202 100 0.696 1.459 0.032 2.187 101 0.689 1.512 0.038 2.240 102 0.694 1.515 0.043 2.251 103 0.683 1.471 0.040 2.194 104 0.682 1.488 0.046 2.216 105 0.696 1.503 0.033 2.232 106 0.699 1.515 0.033 2.247 107 0.694 1.508 0.033 2.236 108 0.694 1.516 0.033 2.243 109 0.690 1.457 0.056 2.204 110 0.693 1.478 0.058 2.229 111 0.701 1.518 0.033 2.252 112 0.694 1.504 0.040 2.238 113 0.705 1.532 0.034 2.271 114 0.706 1.521 0.035 2.262 115 0.693 1.476 0.037 2.205 116 0.657 1.455 0.038 2.150 117 0.697 1.463 0.036 2.196 118 0.674 1.473 0.030 2.177 119 0.701 1.501 0.034 2.236 120 0.677 1.451 0.035 2.163 121 0.670 1.471 0.036 2.177 122 0.694 1.454 0.075 2.223 123 0.702 1.499 0.032 2.233 124 0.702 1.521 0.034 2.257 125 0.698 1.487 0.030 2.215 126 0.695 1.489 0.033 2.217 127 0.685 1.524 0.028 2.237 128 0.679 1.520 0.027 2.226 129 0.679 1.456 0.044 2.179 130 0.690 1.500 0.037 2.226 131 0.712 1.571 0.043 2.327 132 0.717 1.529 0.038 2.283 133 0.689 1.468 0.031 2.188 134 0.692 1.461 0.031 2.183 135 0.692 1.513 0.039 2.244 136 0.703 1.479 0.094 2.276 137 0.688 1.392 0.081 2.162 138 0.682 1.389 0.056 2.126 139 0.677 1.461 0.034 2.172 140 0.697 1.443 0.031 2.171 141 0.690 1.507 0.038 2.234 142 0.656 1.468 0.039 2.163 143 0.678 1.521 0.034 2.232 144 0.695 1.514 0.040 2.250 145 0.689 1.460 0.040 2.189 146 0.692 1.499 0.041 2.232 147 0.689 1.494 0.048 2.231 148 0.694 1.513 0.033 2.239 149 0.699 1.498 0.034 2.231 150 0.701 1.515 0.034 2.250 151 0.703 1.513 0.034 2.251 152 0.691 1.491 0.038 2.221 153 0.669 1.403 0.052 2.124 154 0.675 1.480 0.033 2.188 155 0.700 1.482 0.033 2.215 156 0.702 1.466 0.031 2.200 157 0.695 1.494 0.033 2.222 158 0.697 1.448 0.036 2.182 159 0.657 1.448 0.038 2.143 160 0.695 1.456 0.037 2.188 161 0.688 1.523 0.032 2.244 162 0.695 1.490 0.033 2.218 163 0.693 1.520 0.033 2.246 164 0.692 1.444 0.058 2.194 165 0.687 1.458 0.057 2.202 166 0.692 1.501 0.032 2.224 167 0.696 1.503 0.033 2.232 168 0.698 1.516 0.034 2.248 169 0.701 1.521 0.034 2.256 170 0.676 1.516 0.026 2.218 171 0.679 1.503 0.026 2.208 172 0.685 1.495 0.048 2.228 173 0.708 1.543 0.041 2.291 174 0.699 1.526 0.039 2.264 175 0.698 1.499 0.034 2.231 176 0.700 1.507 0.034 2.242 177 0.699 1.495 0.033 2.228 178 0.699 1.512 0.037 2.247 179 0.696 1.438 0.091 2.224 180 0.706 1.482 0.099 2.287 181 0.675 1.353 0.078 2.107 182 0.694 1.525 0.038 2.257 183 0.698 1.516 0.035 2.249 184 0.699 1.533 0.041 2.273 185 0.694 1.506 0.033 2.233 186 0.699 1.510 0.034 2.243 187 0.700 1.537 0.041 2.279 188 0.684 1.506 0.041 2.231 189 0.692 1.521 0.043 2.256 190 0.691 1.522 0.050 2.264 191 0.693 1.508 0.033 2.234 192 0.697 1.519 0.033 2.249 193 0.706 1.540 0.037 2.282 194 0.702 1.547 0.035 2.285 195 0.693 1.481 0.060 2.233 196 0.694 1.498 0.060 2.253 197 0.701 1.501 0.033 2.235 198 0.699 1.492 0.034 2.225 199 0.710 1.526 0.035 2.271 200 0.678 1.508 0.036 2.222 201 0.692 1.468 0.037 2.197 202 0.692 1.473 0.038 2.202 203 0.697 1.445 0.035 2.177 204 0.677 1.489 0.036 2.202 205 0.674 1.454 0.054 2.182 206 0.681 1.501 0.035 2.217 207 0.664 1.418 0.035 2.117 208 0.690 1.467 0.054 2.210 209 0.699 1.520 0.034 2.252 210 0.701 1.506 0.033 2.240 211 0.695 1.509 0.033 2.237 212 0.695 1.496 0.032 2.223 213 0.677 1.530 0.027 2.233 214 0.677 1.529 0.027 2.233 215 0.683 1.479 0.047 2.209 216 0.680 1.510 0.034 2.225 217 0.672 1.488 0.040 2.201 218 0.662 1.440 0.032 2.134 219 0.672 1.486 0.036 2.194 220 0.678 1.389 0.051 2.118 221 0.660 1.419 0.033 2.112 222 0.688 1.442 0.084 2.213 223 0.691 1.451 0.090 2.233 224 0.671 1.287 0.071 2.029 225 0.687 1.488 0.036 2.211 226 0.691 1.453 0.031 2.175 227 0.683 1.478 0.035 2.196 228 0.674 1.508 0.038 2.220 229 0.682 1.556 0.042 2.280 230 0.703 1.545 0.043 2.291 231 0.679 1.450 0.038 2.167 232 0.698 1.526 0.044 2.268 233 0.685 1.484 0.047 2.216 234 0.695 1.511 0.033 2.239 235 0.698 1.514 0.033 2.245 236 0.696 1.512 0.033 2.241 237 0.699 1.516 0.034 2.250 238 0.690 1.469 0.056 2.215 239 0.690 1.461 0.057 2.207 240 0.701 1.492 0.032 2.225 241 0.673 1.523 0.038 2.234 242 0.676 1.463 0.034 2.173 243 0.679 1.450 0.034 2.163 244 0.689 1.400 0.053 2.141 245 0.673 1.490 0.036 2.198 246 0.671 1.485 0.042 2.197 247 0.682 1.464 0.036 2.183 248 0.702 1.452 0.032 2.187 249 0.701 1.502 0.033 2.236 250 0.746 1.292 0.046 2.085 251 0.696 1.479 0.055 2.230 252 0.700 1.530 0.035 2.265 253 0.703 1.518 0.034 2.255 254 0.698 1.510 0.033 2.241 255 0.696 1.502 0.033 2.230 256 0.676 1.529 0.026 2.231 257 0.679 1.520 0.027 2.227 258 0.686 1.491 0.048 2.225 259 0.168 0.003 0.000 0.171 260 0.167 0.002 0.000 0.169 261 0.143 0.003 0.000 0.146 262 0.170 0.002 0.000 0.172 263 0.167 0.002 0.000 0.169 264 0.168 0.003 0.000 0.171 265 0.164 0.002 0.000 0.167 266 0.164 0.002 0.000 0.166 267 0.164 0.002 0.000 0.167 268 0.165 0.002 0.000 0.167 269 0.167 0.002 0.000 0.169 270 0.165 0.002 0.000 0.168 271 0.167 0.002 0.000 0.169 272 0.162 0.002 0.000 0.165 273 0.170 0.003 0.000 0.173 274 0.167 0.002 0.000 0.169 275 0.165 0.002 0.000 0.168 276 0.168 0.003 0.000 0.170 277 0.165 0.002 0.000 0.167 278 0.164 0.002 0.000 0.167 279 0.169 0.002 0.000 0.171 280 0.167 0.002 0.000 0.169 281 0.164 0.002 0.000 0.166 282 0.164 0.002 0.000 0.166 283 0.165 0.002 0.000 0.167 284 0.160 0.002 0.000 0.162 285 0.166 0.002 0.000 0.168 286 0.167 0.002 0.000 0.170 287 0.160 0.002 0.000 0.163 288 0.164 0.002 0.000 0.166 289 0.164 0.002 0.000 0.167 290 0.164 0.002 0.000 0.166 291 0.165 0.002 0.000 0.167 292 0.165 0.002 0.000 0.167 293 0.163 0.003 0.000 0.166 294 0.163 0.002 0.000 0.166 295 0.165 0.002 0.000 0.167 296 0.166 0.002 0.000 0.168 297 0.166 0.002 0.000 0.169 298 0.164 0.002 0.000 0.167 299 0.164 0.002 0.000 0.167 300 0.166 0.002 0.000 0.168 301 0.164 0.002 0.000 0.166 302 0.165 0.002 0.000 0.167 303 0.167 0.002 0.000 0.169 304 0.164 0.002 0.000 0.166 305 0.166 0.002 0.000 0.168 306 0.165 0.002 0.000 0.167 307 0.165 0.002 0.000 0.168 308 0.164 0.002 0.000 0.166 309 0.163 0.002 0.000 0.165 310 0.168 0.003 0.000 0.170 311 0.165 0.002 0.000 0.167 312 0.164 0.002 0.000 0.166 313 0.165 0.002 0.000 0.167 314 0.166 0.002 0.000 0.168 315 0.165 0.002 0.000 0.167 316 0.166 0.002 0.000 0.168 317 0.145 0.003 0.000 0.148 318 0.161 0.002 0.000 0.163 319 0.167 0.002 0.000 0.169 320 0.162 0.002 0.000 0.165 321 0.165 0.002 0.000 0.167 322 0.165 0.002 0.000 0.167 323 0.166 0.002 0.000 0.169 324 0.163 0.002 0.000 0.166 325 0.163 0.002 0.000 0.166 326 0.166 0.002 0.000 0.169 327 0.166 0.002 0.000 0.169 328 0.166 0.002 0.000 0.168 329 0.151 0.006 0.000 0.158 330 0.166 0.003 0.000 0.168 331 0.165 0.003 0.000 0.167 332 0.171 0.003 0.000 0.174 333 0.168 0.002 0.000 0.170 334 0.163 0.002 0.000 0.166 335 0.168 0.002 0.000 0.171 336 0.170 0.003 0.000 0.173 337 0.164 0.002 0.000 0.166 338 0.167 0.002 0.000 0.170 339 0.163 0.002 0.000 0.166 340 0.166 0.002 0.000 0.168 341 0.171 0.003 0.000 0.174 342 0.167 0.002 0.000 0.169 343 0.169 0.003 0.000 0.172 344 0.165 0.002 0.000 0.167 345 0.168 0.002 0.000 0.170 346 0.169 0.003 0.000 0.172 347 0.165 0.002 0.000 0.168 348 0.163 0.002 0.000 0.165 349 0.166 0.002 0.000 0.168 350 0.164 0.003 0.000 0.167 351 0.165 0.002 0.000 0.168 352 0.162 0.002 0.000 0.164 353 0.164 0.002 0.000 0.167 354 0.167 0.002 0.000 0.169 355 0.163 0.002 0.000 0.166 356 0.165 0.002 0.000 0.168 357 0.167 0.002 0.000 0.170 358 0.169 0.002 0.000 0.171 359 0.171 0.003 0.000 0.174 360 0.165 0.002 0.000 0.168 361 0.165 0.002 0.000 0.167 362 0.162 0.002 0.000 0.164 363 0.167 0.002 0.000 0.169 364 0.165 0.002 0.000 0.167 365 0.162 0.002 0.000 0.165 366 0.164 0.002 0.000 0.167 367 0.163 0.002 0.000 0.165 368 0.167 0.002 0.000 0.170 369 0.167 0.002 0.000 0.170 370 0.166 0.002 0.000 0.169 371 0.165 0.002 0.000 0.167 372 0.168 0.002 0.000 0.170 373 0.165 0.002 0.000 0.167 374 0.167 0.002 0.000 0.169 375 0.164 0.002 0.000 0.167 376 0.163 0.002 0.000 0.166 377 0.164 0.002 0.000 0.167 378 0.167 0.002 0.000 0.169 379 0.167 0.002 0.000 0.169 380 0.165 0.002 0.000 0.168 381 0.163 0.002 0.000 0.165 382 0.167 0.003 0.000 0.170 383 0.165 0.002 0.000 0.168 384 0.164 0.002 0.000 0.167 385 0.169 0.002 0.000 0.172 386 0.169 0.003 0.000 0.171 387 0.163 0.002 0.000 0.165 388 0.166 0.002 0.000 0.169 389 0.165 0.002 0.000 0.168 390 0.161 0.002 0.000 0.164 391 0.161 0.003 0.000 0.164 392 0.168 0.002 0.000 0.171 393 0.170 0.003 0.000 0.173 394 0.167 0.003 0.000 0.170 395 0.166 0.002 0.000 0.168 396 0.164 0.002 0.000 0.166 397 0.161 0.002 0.000 0.164 398 0.165 0.002 0.000 0.168 399 0.165 0.002 0.000 0.167 400 0.167 0.002 0.000 0.169 401 0.165 0.002 0.000 0.167 402 0.169 0.002 0.000 0.172 403 0.167 0.002 0.000 0.170 404 0.163 0.003 0.000 0.166 405 0.169 0.002 0.000 0.172 406 0.170 0.002 0.000 0.173 407 0.163 0.002 0.000 0.165 408 0.162 0.002 0.000 0.165 409 0.168 0.003 0.000 0.171 410 0.162 0.002 0.000 0.164 411 0.167 0.003 0.000 0.170 412 0.166 0.003 0.000 0.168 413 0.165 0.002 0.000 0.167 414 0.170 0.002 0.000 0.172 415 0.164 0.002 0.000 0.166 416 0.165 0.002 0.000 0.168 417 0.163 0.002 0.000 0.165 418 0.167 0.002 0.000 0.169 419 0.165 0.002 0.000 0.167 420 0.164 0.002 0.000 0.167 421 0.163 0.002 0.000 0.166 422 0.163 0.002 0.000 0.165 423 0.165 0.003 0.000 0.167 424 0.166 0.002 0.000 0.168 425 0.162 0.002 0.000 0.165 426 0.164 0.002 0.000 0.167 427 0.165 0.002 0.000 0.168 428 0.166 0.002 0.000 0.169 429 0.168 0.002 0.000 0.171 430 0.167 0.002 0.000 0.169 431 0.165 0.002 0.000 0.168 432 0.166 0.002 0.000 0.168 433 0.165 0.002 0.000 0.167 434 0.158 0.004 0.000 0.162 435 1.275 2.893 0.023 4.191 436 1.277 2.895 0.024 4.196 437 1.223 2.947 0.018 4.189 438 1.251 2.869 0.019 4.140 439 1.274 2.890 0.023 4.187 440 1.280 2.875 0.024 4.179 441 1.245 2.919 0.021 4.185 442 1.245 2.939 0.023 4.207 443 1.279 2.873 0.023 4.175 444 1.247 2.948 0.019 4.214 445 1.249 2.917 0.022 4.188 446 1.268 2.876 0.019 4.163 447 1.279 2.886 0.023 4.188 448 1.278 2.862 0.022 4.161 449 1.260 2.909 0.021 4.190 450 1.246 2.944 0.024 4.214 451 1.275 2.885 0.024 4.183 452 1.284 2.906 0.026 4.216 453 1.252 2.938 0.024 4.214 454 1.253 2.902 0.024 4.179 455 1.279 2.849 0.019 4.147 456 1.272 2.896 0.022 4.190 457 1.249 2.929 0.023 4.202 458 1.261 2.905 0.026 4.192 459 1.473 3.685 0.001 5.158 460 1.480 3.729 0.011 5.220 461 1.481 3.718 0.010 5.209 462 1.480 3.721 0.009 5.210 463 1.480 3.720 0.010 5.210 464 1.483 3.698 0.006 5.188 465 1.479 3.724 0.009 5.212 466 1.482 3.715 0.011 5.208 467 1.483 3.714 0.008 5.206 468 1.481 3.743 0.011 5.235 469 1.483 3.731 0.010 5.224 470 1.482 3.715 0.009 5.206 471 0.961 2.213 0.037 3.211 472 0.959 2.170 0.026 3.155 473 0.965 2.220 0.039 3.224 474 0.964 2.212 0.031 3.207 475 0.965 2.224 0.039 3.227 476 0.966 2.239 0.034 3.239 477 0.965 2.220 0.038 3.222 478 0.962 2.229 0.031 3.222 479 0.970 2.252 0.043 3.265 480 0.964 2.244 0.032 3.241 481 0.961 2.221 0.037 3.218 482 0.978 2.259 0.029 3.266 -------------------------------------------------- tot 266.81 524.43 11.53 802.77 total amount of memory used by VASP MPI-rank0 791734. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 49599. kBytes fftplans : 56030. kBytes grid : 151468. kBytes one-center: 1480. kBytes wavefun : 503157. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 20360.443 User time (sec): 15901.443 System time (sec): 4459.000 Elapsed time (sec): 20368.969 Maximum memory used (kb): 1433516. Average memory used (kb): N/A Minor page faults: 10595385 Major page faults: 0 Voluntary context switches: 571905