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 15:24:07 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Structure_opt_BPADA6FPDA_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 0.75 0.72 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 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 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 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 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 = 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 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 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 N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: Structure_opt_BPADA6FPDA_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 0.914 0.154 0.307- 4 1.35 2 1.37 8 1.53 2 0.889 0.208 0.353- 1 1.37 3 1.38 7 1.53 3 0.868 0.275 0.328- 277 1.09 2 1.38 6 1.41 4 0.923 0.165 0.235- 278 1.09 1 1.35 5 1.40 5 0.907 0.234 0.206- 4 1.40 6 1.43 449 1.46 6 0.876 0.289 0.252- 279 1.09 3 1.41 5 1.43 7 0.889 0.180 0.432- 447 1.50 484 1.51 2 1.53 8 0.930 0.084 0.350- 448 1.50 484 1.51 1 1.53 9 0.002 0.247 0.120- 12 1.38 10 1.42 449 1.49 526 1.73 10 0.048 0.212 0.173- 281 1.09 11 1.42 9 1.42 526 1.69 11 0.124 0.210 0.162- 280 1.09 14 1.41 10 1.42 526 1.60 12 0.033 0.281 0.060- 282 1.09 9 1.38 13 1.39 526 1.70 13 0.109 0.281 0.051- 283 1.08 12 1.39 14 1.40 526 1.62 14 0.154 0.245 0.101- 13 1.40 11 1.41 15 1.54 526 1.55 15 0.237 0.245 0.084- 29 1.53 14 1.54 16 1.54 28 1.54 16 0.264 0.168 0.065- 19 1.39 17 1.40 15 1.54 17 0.311 0.128 0.111- 285 1.09 16 1.40 18 1.42 18 0.338 0.060 0.088- 284 1.09 21 1.39 17 1.42 521 1.71 19 0.243 0.138 0.998- 286 1.09 16 1.39 20 1.39 527 1.58 20 0.268 0.069 0.977- 287 1.09 21 1.39 19 1.39 21 0.316 0.031 0.022- 20 1.39 18 1.39 450 1.49 22 0.284 0.903 0.992- 25 1.43 23 1.43 450 1.50 23 0.288 0.838 0.035- 289 1.09 24 1.41 22 1.43 24 0.234 0.783 0.026- 288 1.09 27 1.38 23 1.41 25 0.224 0.915 0.944- 290 1.09 26 1.39 22 1.43 26 0.174 0.859 0.936- 27 1.38 25 1.39 30 1.56 27 0.179 0.795 0.975- 26 1.38 24 1.38 31 1.55 28 0.279 0.278 0.149- 293 1.09 291 1.09 292 1.09 15 1.54 29 0.246 0.292 0.016- 294 1.08 295 1.09 296 1.09 15 1.53 508 1.65 30 0.105 0.856 0.886- 452 1.50 483 1.52 26 1.56 31 0.117 0.742 0.953- 451 1.50 483 1.52 27 1.55 32 0.998 0.753 0.862- 35 1.40 33 1.40 483 1.55 33 0.961 0.795 0.810- 298 1.08 32 1.40 34 1.42 34 0.895 0.769 0.779- 297 1.08 37 1.39 33 1.42 35 0.971 0.684 0.881- 299 1.09 32 1.40 36 1.41 36 0.904 0.659 0.850- 300 1.07 37 1.39 35 1.41 37 0.866 0.702 0.800- 36 1.39 34 1.39 38 1.57 38 0.791 0.673 0.769- 45 1.52 46 1.54 39 1.54 37 1.57 39 0.782 0.697 0.688- 40 1.39 42 1.40 38 1.54 40 0.783 0.771 0.670- 302 1.09 39 1.39 41 1.40 41 0.783 0.792 0.597- 301 1.09 40 1.40 44 1.40 42 0.774 0.644 0.633- 303 1.09 39 1.40 43 1.40 43 0.773 0.666 0.560- 304 1.09 44 1.40 42 1.40 44 0.781 0.739 0.541- 43 1.40 41 1.40 486 1.53 45 0.790 0.590 0.773- 499 1.47 500 1.49 498 1.49 38 1.52 46 0.727 0.704 0.814- 497 1.49 495 1.49 496 1.49 38 1.54 47 0.809 0.832 0.348- 48 1.37 50 1.38 54 1.56 48 0.797 0.762 0.327- 47 1.37 49 1.38 53 1.55 49 0.798 0.741 0.254- 305 1.09 48 1.38 52 1.42 50 0.824 0.888 0.299- 306 1.07 47 1.38 51 1.42 51 0.831 0.869 0.224- 50 1.42 52 1.43 455 1.51 52 0.816 0.795 0.201- 307 1.08 49 1.42 51 1.43 53 0.783 0.713 0.394- 453 1.50 486 1.52 48 1.55 54 0.804 0.838 0.433- 454 1.50 486 1.51 47 1.56 55 0.795 0.981 0.161- 58 1.39 56 1.40 455 1.49 56 0.775 0.008 0.092- 309 1.08 57 1.39 55 1.40 57 0.717 0.057 0.085- 308 1.08 60 1.38 56 1.39 58 0.759 0.007 0.223- 310 1.08 55 1.39 59 1.39 59 0.703 0.057 0.216- 311 1.09 58 1.39 60 1.40 60 0.680 0.080 0.146- 57 1.38 59 1.40 61 1.52 61 0.614 0.130 0.139- 524 1.52 60 1.52 75 1.55 74 1.56 62 1.58 522 1.67 229 1.84 62 0.626 0.201 0.186- 63 1.40 65 1.41 524 1.45 61 1.58 229 1.79 63 0.601 0.203 0.259- 313 1.08 64 1.37 62 1.40 524 1.51 523 1.51 229 1.73 64 0.614 0.263 0.302- 312 1.08 63 1.37 67 1.38 65 0.663 0.262 0.157- 314 1.09 62 1.41 66 1.41 66 0.676 0.323 0.203- 315 1.09 67 1.40 65 1.41 67 0.654 0.321 0.276- 64 1.38 66 1.40 456 1.49 68 0.605 0.429 0.334- 71 1.41 69 1.44 456 1.48 69 0.536 0.397 0.350- 317 1.09 70 1.41 68 1.44 70 0.473 0.441 0.353- 316 1.09 73 1.37 69 1.41 71 0.611 0.505 0.323- 318 1.09 72 1.36 68 1.41 72 0.549 0.545 0.326- 71 1.36 73 1.37 76 1.53 73 0.482 0.514 0.339- 70 1.37 72 1.37 77 1.53 74 0.551 0.081 0.170- 319 1.08 321 1.10 320 1.10 229 1.51 61 1.56 522 1.68 524 1.78 221 1.80 75 0.600 0.149 0.058- 324 1.08 322 1.09 323 1.09 61 1.55 522 1.76 76 0.541 0.628 0.315- 485 1.49 458 1.49 72 1.53 77 0.423 0.574 0.335- 457 1.50 485 1.50 73 1.53 78 0.426 0.716 0.300- 81 1.39 79 1.40 485 1.50 79 0.469 0.778 0.289- 326 1.10 80 1.40 78 1.40 80 0.435 0.845 0.271- 325 1.09 79 1.40 83 1.41 81 0.350 0.721 0.298- 327 1.09 82 1.39 78 1.39 82 0.316 0.786 0.281- 328 1.09 81 1.39 83 1.40 83 0.358 0.848 0.266- 82 1.40 80 1.41 84 1.54 84 0.320 0.920 0.246- 85 1.48 91 1.50 92 1.53 83 1.54 85 0.301 0.960 0.314- 88 1.38 86 1.39 84 1.48 86 0.254 0.020 0.311- 330 1.09 87 1.38 85 1.39 87 0.241 0.060 0.374- 329 1.09 86 1.38 90 1.39 88 0.333 0.939 0.378- 331 1.09 89 1.37 85 1.38 89 0.321 0.978 0.441- 332 1.09 88 1.37 90 1.40 90 0.275 0.039 0.439- 87 1.39 89 1.40 488 1.49 91 0.372 0.968 0.203- 506 1.48 504 1.49 505 1.49 84 1.50 92 0.252 0.904 0.200- 502 1.48 503 1.49 501 1.49 84 1.53 93 0.263 0.116 0.635- 96 1.35 94 1.37 100 1.52 481 1.54 94 0.214 0.162 0.601- 93 1.37 95 1.38 99 1.54 95 0.176 0.215 0.639- 333 1.09 94 1.38 98 1.42 96 0.275 0.117 0.708- 334 1.09 93 1.35 97 1.40 97 0.233 0.166 0.750- 96 1.40 98 1.43 461 1.47 98 0.185 0.217 0.716- 335 1.09 95 1.42 97 1.43 99 0.211 0.144 0.519- 459 1.50 488 1.51 94 1.54 100 0.297 0.064 0.579- 488 1.49 460 1.50 93 1.52 101 0.297 0.107 0.847- 102 1.38 104 1.41 461 1.48 102 0.367 0.130 0.864- 337 1.09 101 1.38 103 1.39 103 0.422 0.079 0.875- 336 1.08 102 1.39 106 1.40 465 1.74 104 0.280 0.032 0.843- 338 1.09 105 1.40 101 1.41 105 0.336 0.981 0.854- 339 1.09 106 1.40 104 1.40 106 0.407 0.004 0.868- 105 1.40 103 1.40 107 1.54 107 0.470 0.949 0.876- 120 1.54 108 1.54 106 1.54 121 1.56 108 0.538 0.981 0.839- 111 1.40 109 1.40 107 1.54 109 0.532 0.050 0.806- 341 1.09 110 1.39 108 1.40 110 0.592 0.081 0.772- 340 1.09 113 1.39 109 1.39 111 0.603 0.943 0.837- 342 1.09 108 1.40 112 1.41 112 0.664 0.974 0.801- 343 1.09 111 1.41 113 1.41 113 0.658 0.043 0.769- 110 1.39 112 1.41 462 1.51 114 0.787 0.085 0.779- 117 1.43 115 1.43 462 1.50 115 0.806 0.027 0.828- 345 1.08 116 1.41 114 1.43 116 0.871 0.031 0.870- 344 1.09 119 1.37 115 1.41 117 0.833 0.149 0.776- 346 1.09 118 1.38 114 1.43 118 0.895 0.150 0.818- 119 1.37 117 1.38 122 1.55 119 0.913 0.093 0.863- 118 1.37 116 1.37 123 1.53 120 0.448 0.878 0.837- 347 1.09 348 1.09 349 1.09 107 1.54 121 0.484 0.933 0.959- 350 1.09 351 1.09 352 1.09 107 1.56 122 0.953 0.211 0.822- 464 1.50 487 1.51 118 1.55 123 0.985 0.109 0.903- 267 1.48 119 1.53 266 1.54 463 1.56 487 1.59 124 0.087 0.230 0.886- 125 1.41 127 1.43 487 1.61 525 1.61 125 0.156 0.206 0.861- 354 1.09 124 1.41 126 1.43 126 0.221 0.248 0.876- 353 1.09 129 1.40 125 1.43 127 0.083 0.301 0.919- 355 1.09 128 1.42 124 1.43 525 1.74 128 0.147 0.343 0.932- 356 1.09 129 1.41 127 1.42 129 0.216 0.316 0.911- 126 1.40 128 1.41 130 1.58 130 0.289 0.361 0.924- 137 1.53 131 1.55 138 1.56 129 1.58 131 0.355 0.309 0.928- 132 1.40 134 1.41 130 1.55 132 0.425 0.337 0.917- 358 1.09 131 1.40 133 1.41 133 0.486 0.291 0.921- 357 1.09 136 1.40 132 1.41 134 0.346 0.234 0.943- 359 1.09 135 1.40 131 1.41 135 0.407 0.188 0.947- 360 1.09 136 1.39 134 1.40 136 0.477 0.216 0.937- 135 1.39 133 1.40 490 1.52 137 0.297 0.413 0.859- 512 1.49 511 1.49 510 1.49 130 1.53 138 0.286 0.407 0.995- 507 1.48 509 1.49 508 1.50 130 1.56 139 0.664 0.109 0.953- 140 1.37 142 1.39 146 1.56 140 0.615 0.053 0.954- 141 1.37 139 1.37 145 1.54 141 0.635 0.981 0.960- 361 1.08 140 1.37 144 1.41 142 0.739 0.097 0.958- 362 1.09 139 1.39 143 1.44 143 0.763 0.022 0.965- 144 1.43 142 1.44 467 1.52 144 0.710 0.965 0.964- 363 1.09 141 1.41 143 1.43 145 0.536 0.083 0.948- 465 1.50 490 1.50 140 1.54 146 0.622 0.183 0.946- 466 1.50 490 1.51 139 1.56 147 0.850 0.926 0.004- 148 1.40 150 1.41 467 1.53 148 0.790 0.894 0.038- 365 1.08 149 1.39 147 1.40 149 0.794 0.823 0.066- 364 1.09 148 1.39 152 1.40 150 0.916 0.886 0.997- 366 1.09 147 1.41 151 1.42 151 0.920 0.814 0.026- 367 1.09 152 1.41 150 1.42 152 0.859 0.783 0.061- 149 1.40 151 1.41 153 1.56 153 0.861 0.705 0.096- 154 1.52 167 1.54 166 1.54 152 1.56 154 0.895 0.652 0.042- 157 1.39 155 1.40 153 1.52 155 0.969 0.636 0.045- 369 1.09 156 1.40 154 1.40 156 0.001 0.591 0.992- 368 1.09 159 1.39 155 1.40 157 0.851 0.619 0.989- 370 1.09 158 1.38 154 1.39 158 0.883 0.574 0.937- 371 1.08 159 1.37 157 1.38 159 0.957 0.564 0.935- 158 1.37 156 1.39 468 1.48 160 0.933 0.472 0.846- 163 1.41 161 1.43 468 1.49 161 0.889 0.432 0.897- 373 1.09 162 1.41 160 1.43 162 0.841 0.377 0.871- 372 1.09 165 1.36 161 1.41 163 0.924 0.460 0.770- 374 1.09 164 1.37 160 1.41 164 0.878 0.405 0.749- 163 1.37 165 1.37 168 1.52 165 0.840 0.363 0.798- 162 1.36 164 1.37 169 1.53 166 0.783 0.681 0.114- 376 1.09 377 1.09 375 1.09 153 1.54 167 0.908 0.706 0.166- 380 1.08 378 1.09 379 1.09 153 1.54 168 0.862 0.378 0.672- 470 1.49 489 1.50 164 1.52 169 0.799 0.303 0.758- 489 1.49 469 1.50 165 1.53 170 0.793 0.262 0.619- 171 1.39 173 1.40 489 1.49 171 0.804 0.282 0.547- 382 1.09 172 1.37 170 1.39 172 0.779 0.238 0.492- 381 1.09 171 1.37 175 1.39 447 1.67 173 0.759 0.195 0.636- 383 1.09 174 1.38 170 1.40 174 0.736 0.150 0.580- 384 1.09 173 1.38 175 1.39 477 1.55 175 0.743 0.173 0.508- 174 1.39 172 1.39 176 1.50 477 1.79 176 0.713 0.128 0.447- 175 1.50 177 1.54 184 1.54 183 1.58 177 0.774 0.078 0.417- 178 1.40 180 1.40 176 1.54 178 0.812 0.032 0.465- 386 1.09 179 1.39 177 1.40 179 0.866 0.986 0.438- 385 1.09 182 1.39 178 1.39 180 0.791 0.078 0.342- 387 1.09 181 1.40 177 1.40 181 0.845 0.031 0.315- 388 1.09 180 1.40 182 1.41 182 0.881 0.984 0.364- 179 1.39 181 1.41 492 1.52 448 1.69 183 0.647 0.081 0.477- 516 1.49 517 1.49 518 1.51 176 1.58 184 0.688 0.183 0.388- 514 1.48 515 1.49 513 1.49 176 1.54 185 0.026 0.830 0.328- 186 1.38 188 1.38 192 1.54 186 0.016 0.855 0.258- 187 1.37 185 1.38 191 1.54 187 0.052 0.825 0.199- 389 1.09 186 1.37 190 1.42 188 0.073 0.773 0.344- 390 1.09 185 1.38 189 1.42 189 0.110 0.739 0.285- 188 1.42 190 1.44 473 1.50 190 0.101 0.767 0.212- 391 1.09 187 1.42 189 1.44 191 0.960 0.918 0.258- 471 1.50 492 1.51 186 1.54 192 0.979 0.875 0.381- 472 1.50 492 1.51 185 1.54 193 0.128 0.610 0.259- 196 1.40 194 1.40 473 1.50 194 0.104 0.549 0.298- 393 1.09 193 1.40 195 1.40 195 0.070 0.491 0.262- 392 1.09 194 1.40 198 1.40 196 0.121 0.612 0.183- 394 1.09 197 1.39 193 1.40 197 0.087 0.554 0.147- 395 1.09 196 1.39 198 1.40 198 0.061 0.494 0.186- 197 1.40 195 1.40 199 1.54 199 0.022 0.432 0.146- 200 1.53 213 1.53 212 1.54 198 1.54 200 0.941 0.451 0.135- 201 1.39 203 1.40 199 1.53 201 0.894 0.450 0.195- 397 1.09 202 1.39 200 1.39 202 0.820 0.467 0.185- 396 1.08 201 1.39 205 1.40 203 0.915 0.469 0.066- 398 1.09 204 1.39 200 1.40 204 0.842 0.487 0.056- 399 1.09 203 1.39 205 1.40 205 0.794 0.486 0.115- 204 1.40 202 1.40 474 1.50 206 0.698 0.572 0.149- 209 1.42 207 1.44 474 1.50 207 0.729 0.582 0.221- 401 1.08 208 1.41 206 1.44 208 0.711 0.644 0.262- 400 1.08 211 1.37 207 1.41 209 0.651 0.627 0.120- 402 1.09 210 1.37 206 1.42 210 0.636 0.686 0.164- 211 1.37 209 1.37 214 1.54 211 0.666 0.695 0.232- 208 1.37 210 1.37 215 1.53 458 1.78 212 0.028 0.361 0.191- 404 1.08 405 1.09 403 1.09 199 1.54 213 0.057 0.420 0.070- 407 1.09 408 1.09 406 1.09 199 1.53 214 0.587 0.752 0.146- 476 1.49 491 1.52 210 1.54 215 0.641 0.767 0.265- 475 1.50 491 1.51 211 1.53 216 0.556 0.879 0.219- 217 1.40 219 1.41 491 1.53 217 0.562 0.916 0.286- 410 1.09 218 1.40 216 1.40 218 0.537 0.987 0.294- 409 1.09 221 1.39 217 1.40 219 0.517 0.912 0.162- 411 1.09 216 1.41 220 1.42 220 0.491 0.985 0.169- 412 1.09 221 1.41 219 1.42 221 0.505 0.024 0.235- 218 1.39 220 1.41 506 1.49 222 1.57 74 1.80 222 0.484 0.107 0.244- 223 1.52 230 1.53 229 1.57 221 1.57 223 0.491 0.129 0.324- 226 1.39 224 1.39 222 1.52 224 0.432 0.160 0.359- 414 1.09 223 1.39 225 1.40 225 0.441 0.190 0.429- 413 1.08 228 1.40 224 1.40 226 0.557 0.121 0.359- 415 1.09 227 1.39 223 1.39 227 0.568 0.153 0.427- 416 1.08 226 1.39 228 1.40 228 0.510 0.187 0.463- 227 1.40 225 1.40 494 1.52 229 0.540 0.157 0.203- 522 1.50 523 1.50 74 1.51 524 1.52 222 1.57 63 1.73 62 1.79 61 1.84 230 0.407 0.122 0.216- 520 1.49 521 1.49 519 1.49 222 1.53 231 0.506 0.286 0.654- 234 1.37 232 1.37 238 1.54 232 0.576 0.260 0.654- 231 1.37 233 1.39 237 1.54 233 0.623 0.270 0.713- 417 1.09 232 1.39 236 1.42 234 0.478 0.326 0.710- 418 1.09 231 1.37 235 1.41 235 0.525 0.343 0.769- 234 1.41 236 1.44 479 1.48 236 0.597 0.314 0.772- 419 1.09 233 1.42 235 1.44 237 0.591 0.218 0.582- 477 1.49 494 1.50 232 1.54 238 0.467 0.262 0.583- 478 1.50 494 1.51 231 1.54 239 0.495 0.466 0.793- 242 1.40 240 1.40 479 1.49 240 0.452 0.476 0.731- 421 1.09 241 1.39 239 1.40 241 0.455 0.542 0.692- 420 1.09 240 1.39 244 1.40 242 0.536 0.524 0.821- 422 1.09 239 1.40 243 1.40 243 0.538 0.591 0.783- 423 1.09 242 1.40 244 1.41 244 0.499 0.599 0.717- 241 1.40 243 1.41 245 1.55 245 0.504 0.671 0.673- 258 1.54 259 1.54 244 1.55 246 1.55 246 0.435 0.679 0.624- 249 1.40 247 1.41 245 1.55 247 0.437 0.723 0.561- 425 1.09 246 1.41 248 1.41 248 0.372 0.739 0.523- 424 1.09 251 1.41 247 1.41 249 0.370 0.645 0.645- 426 1.09 246 1.40 250 1.40 250 0.305 0.661 0.606- 427 1.09 251 1.40 249 1.40 251 0.306 0.709 0.548- 250 1.40 248 1.41 480 1.50 252 0.211 0.801 0.542- 255 1.43 253 1.43 480 1.50 253 0.240 0.867 0.512- 429 1.09 254 1.41 252 1.43 254 0.226 0.935 0.547- 428 1.09 257 1.37 253 1.41 255 0.163 0.804 0.603- 430 1.09 256 1.38 252 1.43 256 0.151 0.872 0.635- 257 1.37 255 1.38 260 1.55 257 0.185 0.934 0.609- 254 1.37 256 1.37 261 1.53 258 0.573 0.669 0.625- 433 1.09 432 1.09 431 1.09 245 1.54 259 0.508 0.736 0.726- 434 1.09 436 1.09 435 1.09 245 1.54 260 0.105 0.891 0.703- 482 1.50 493 1.51 256 1.55 261 0.167 0.998 0.659- 493 1.48 481 1.49 257 1.53 262 0.098 0.013 0.785- 265 1.37 263 1.41 493 1.49 263 0.143 0.069 0.812- 438 1.09 264 1.40 262 1.41 264 0.126 0.103 0.878- 437 1.08 267 1.36 263 1.40 265 0.034 0.995 0.821- 439 1.09 262 1.37 266 1.38 452 1.71 266 0.015 0.033 0.882- 440 1.09 265 1.38 267 1.44 463 1.53 123 1.54 267 0.062 0.088 0.912- 463 1.36 264 1.36 266 1.44 123 1.48 268 1.61 268 0.039 0.129 0.986- 463 1.44 276 1.52 275 1.56 269 1.57 267 1.61 269 0.971 0.181 0.979- 272 1.40 270 1.41 268 1.57 270 0.908 0.165 0.020- 442 1.09 271 1.40 269 1.41 271 0.850 0.215 0.023- 441 1.10 270 1.40 274 1.40 272 0.973 0.245 0.936- 443 1.06 273 1.39 269 1.40 487 1.80 273 0.916 0.295 0.939- 444 1.09 272 1.39 274 1.41 274 0.854 0.280 0.983- 446 1.09 271 1.40 273 1.41 275 0.016 0.070 0.043- 530 1.49 528 1.49 463 1.50 529 1.50 268 1.56 276 0.103 0.172 0.017- 526 1.47 527 1.48 525 1.49 268 1.52 277 0.845 0.316 0.364- 3 1.09 278 0.942 0.121 0.199- 4 1.09 279 0.860 0.342 0.229- 6 1.09 280 0.159 0.183 0.202- 11 1.09 281 0.023 0.187 0.221- 10 1.09 282 0.998 0.306 0.019- 12 1.09 283 0.133 0.311 0.006- 13 1.08 284 0.377 0.029 0.122- 18 1.09 285 0.326 0.150 0.165- 17 1.09 286 0.207 0.168 0.963- 19 1.09 287 0.249 0.045 0.926- 20 1.09 288 0.236 0.733 0.058- 24 1.09 289 0.332 0.830 0.074- 23 1.09 290 0.219 0.966 0.914- 25 1.09 291 0.259 0.333 0.161- 28 1.09 292 0.337 0.281 0.136- 28 1.09 293 0.272 0.244 0.197- 28 1.09 294 0.219 0.265 0.971- 29 1.08 295 0.304 0.298 0.004- 29 1.09 296 0.222 0.346 0.025- 29 1.09 297 0.867 0.801 0.737- 34 1.08 298 0.982 0.848 0.794- 33 1.08 299 0.000 0.650 0.919- 35 1.09 300 0.884 0.606 0.864- 36 1.07 301 0.784 0.850 0.583- 41 1.09 302 0.784 0.812 0.713- 40 1.09 303 0.768 0.587 0.648- 42 1.09 304 0.766 0.625 0.517- 43 1.09 305 0.787 0.686 0.237- 49 1.09 306 0.829 0.943 0.316- 50 1.07 307 0.818 0.781 0.144- 52 1.08 308 0.702 0.078 0.032- 57 1.08 309 0.804 0.990 0.044- 56 1.08 310 0.775 0.987 0.276- 58 1.08 311 0.676 0.078 0.265- 59 1.09 312 0.593 0.264 0.357- 64 1.08 313 0.572 0.157 0.281- 63 1.08 314 0.681 0.262 0.101- 65 1.09 315 0.704 0.371 0.181- 66 1.09 316 0.419 0.419 0.366- 70 1.09 317 0.531 0.338 0.360- 69 1.09 318 0.664 0.531 0.313- 71 1.09 319 0.553 0.029 0.143- 74 1.08 320 0.497 0.106 0.162- 74 1.10 321 0.562 0.073 0.228- 74 1.10 322 0.645 0.182 0.038- 75 1.09 323 0.549 0.180 0.053- 75 1.09 324 0.596 0.099 0.027- 75 1.08 325 0.469 0.893 0.262- 80 1.09 326 0.528 0.775 0.293- 79 1.10 327 0.317 0.672 0.309- 81 1.09 328 0.257 0.789 0.278- 82 1.09 329 0.205 0.107 0.372- 87 1.09 330 0.226 0.034 0.260- 86 1.09 331 0.369 0.891 0.380- 88 1.09 332 0.347 0.962 0.492- 89 1.09 333 0.141 0.253 0.611- 95 1.09 334 0.316 0.082 0.732- 96 1.09 335 0.156 0.257 0.749- 98 1.09 336 0.476 0.098 0.888- 103 1.08 337 0.379 0.188 0.868- 102 1.09 338 0.225 0.014 0.832- 104 1.09 339 0.323 0.922 0.852- 105 1.09 340 0.588 0.134 0.747- 110 1.09 341 0.481 0.079 0.807- 109 1.09 342 0.608 0.890 0.864- 111 1.09 343 0.715 0.943 0.798- 112 1.09 344 0.887 0.987 0.905- 116 1.09 345 0.771 0.980 0.833- 115 1.08 346 0.819 0.194 0.740- 117 1.09 347 0.398 0.857 0.861- 120 1.09 348 0.491 0.838 0.843- 120 1.09 349 0.439 0.889 0.779- 120 1.09 350 0.501 0.982 0.986- 121 1.09 351 0.527 0.892 0.963- 121 1.09 352 0.434 0.912 0.984- 121 1.09 353 0.274 0.227 0.860- 126 1.09 354 0.160 0.156 0.829- 125 1.09 355 0.030 0.323 0.935- 127 1.09 356 0.143 0.396 0.958- 128 1.09 357 0.541 0.313 0.913- 133 1.09 358 0.433 0.395 0.904- 132 1.09 359 0.291 0.212 0.951- 134 1.09 360 0.399 0.130 0.959- 135 1.09 361 0.595 0.938 0.961- 141 1.08 362 0.778 0.142 0.958- 142 1.09 363 0.728 0.908 0.967- 144 1.09 364 0.746 0.799 0.091- 149 1.09 365 0.739 0.925 0.044- 148 1.08 366 0.964 0.910 0.971- 150 1.09 367 0.970 0.782 0.019- 151 1.09 368 0.058 0.577 0.994- 156 1.09 369 0.003 0.657 0.089- 155 1.09 370 0.793 0.629 0.988- 157 1.09 371 0.849 0.545 0.898- 158 1.08 372 0.806 0.347 0.908- 162 1.09 373 0.893 0.443 0.955- 161 1.09 374 0.952 0.494 0.730- 163 1.09 375 0.759 0.720 0.152- 166 1.09 376 0.784 0.627 0.139- 166 1.09 377 0.751 0.679 0.064- 166 1.09 378 0.963 0.724 0.153- 167 1.09 379 0.909 0.651 0.189- 167 1.09 380 0.884 0.744 0.205- 167 1.08 381 0.786 0.254 0.435- 172 1.09 382 0.833 0.332 0.534- 171 1.09 383 0.751 0.179 0.693- 173 1.09 384 0.712 0.097 0.593- 174 1.09 385 0.896 0.950 0.475- 179 1.09 386 0.800 0.033 0.523- 178 1.09 387 0.762 0.115 0.305- 180 1.09 388 0.859 0.032 0.257- 181 1.09 389 0.042 0.846 0.144- 187 1.09 390 0.081 0.755 0.400- 188 1.09 391 0.132 0.743 0.167- 190 1.09 392 0.051 0.443 0.292- 195 1.09 393 0.112 0.547 0.357- 194 1.09 394 0.141 0.659 0.153- 196 1.09 395 0.082 0.556 0.087- 197 1.09 396 0.783 0.465 0.231- 202 1.08 397 0.914 0.436 0.249- 201 1.09 398 0.952 0.469 0.019- 203 1.09 399 0.822 0.502 0.002- 204 1.09 400 0.732 0.651 0.317- 208 1.08 401 0.765 0.541 0.243- 207 1.08 402 0.627 0.622 0.066- 209 1.09 403 0.085 0.346 0.196- 212 1.09 404 0.999 0.318 0.163- 212 1.08 405 0.004 0.370 0.245- 212 1.09 406 0.053 0.471 0.039- 213 1.09 407 0.029 0.377 0.042- 213 1.09 408 0.114 0.406 0.077- 213 1.09 409 0.542 0.015 0.346- 218 1.09 410 0.587 0.888 0.333- 217 1.09 411 0.506 0.882 0.111- 219 1.09 412 0.462 0.011 0.125- 220 1.09 413 0.396 0.216 0.457- 225 1.08 414 0.378 0.162 0.333- 224 1.09 415 0.601 0.090 0.333- 226 1.09 416 0.622 0.152 0.451- 227 1.08 417 0.677 0.246 0.714- 233 1.09 418 0.422 0.345 0.709- 234 1.09 419 0.633 0.325 0.819- 236 1.09 420 0.422 0.549 0.643- 241 1.09 421 0.416 0.432 0.712- 240 1.09 422 0.567 0.518 0.872- 242 1.09 423 0.571 0.636 0.804- 243 1.09 424 0.374 0.773 0.474- 248 1.09 425 0.489 0.746 0.542- 247 1.09 426 0.369 0.607 0.690- 249 1.09 427 0.254 0.635 0.623- 250 1.09 428 0.248 0.985 0.525- 254 1.09 429 0.273 0.866 0.462- 253 1.09 430 0.136 0.755 0.624- 255 1.09 431 0.621 0.665 0.660- 258 1.09 432 0.576 0.720 0.593- 258 1.09 433 0.570 0.623 0.588- 258 1.09 434 0.459 0.738 0.759- 259 1.09 435 0.512 0.787 0.694- 259 1.09 436 0.556 0.731 0.761- 259 1.09 437 0.165 0.140 0.903- 264 1.08 438 0.191 0.085 0.781- 263 1.09 439 0.999 0.952 0.800- 265 1.09 440 0.963 0.021 0.909- 266 1.09 441 0.802 0.203 0.056- 271 1.10 442 0.905 0.114 0.051- 270 1.09 443 0.017 0.255 0.901- 272 1.06 444 0.919 0.346 0.908- 273 1.09 445 0.920 0.064 0.474- 484 1.07 446 0.809 0.319 0.985- 274 1.09 447 0.868 0.222 0.499- 7 1.50 172 1.67 448 0.956 0.013 0.319- 8 1.50 492 1.61 182 1.69 449 0.921 0.248 0.129- 5 1.46 9 1.49 450 0.345 0.958 0.998- 21 1.49 22 1.50 451 0.105 0.666 0.981- 31 1.50 452 0.079 0.915 0.836- 30 1.50 265 1.71 453 0.767 0.632 0.394- 53 1.50 454 0.815 0.905 0.479- 54 1.50 455 0.853 0.925 0.168- 55 1.49 51 1.51 471 1.67 456 0.671 0.383 0.326- 68 1.48 67 1.49 457 0.342 0.563 0.346- 77 1.50 458 0.601 0.681 0.303- 76 1.49 211 1.78 459 0.165 0.181 0.463- 99 1.50 460 0.354 0.007 0.594- 100 1.50 461 0.240 0.162 0.830- 97 1.47 101 1.48 462 0.722 0.078 0.730- 114 1.50 113 1.51 463 0.017 0.058 0.962- 267 1.36 268 1.44 275 1.50 266 1.53 123 1.56 529 1.60 464 0.951 0.283 0.784- 122 1.50 465 0.467 0.039 0.948- 145 1.50 103 1.74 466 0.655 0.258 0.943- 146 1.50 467 0.844 0.003 0.973- 143 1.52 147 1.53 468 0.989 0.523 0.874- 159 1.48 160 1.49 469 0.752 0.245 0.792- 169 1.50 470 0.889 0.412 0.602- 168 1.49 471 0.934 0.960 0.192- 191 1.50 455 1.67 472 0.976 0.867 0.463- 192 1.50 473 0.159 0.675 0.298- 193 1.50 189 1.50 474 0.716 0.506 0.105- 205 1.50 206 1.50 475 0.663 0.797 0.338- 215 1.50 476 0.544 0.763 0.077- 214 1.49 477 0.661 0.184 0.559- 237 1.49 174 1.55 175 1.79 478 0.389 0.279 0.562- 238 1.50 479 0.498 0.393 0.828- 235 1.48 239 1.49 480 0.235 0.729 0.511- 252 1.50 251 1.50 481 0.190 0.076 0.649- 261 1.49 93 1.54 482 0.057 0.840 0.745- 260 1.50 483 0.069 0.782 0.899- 31 1.52 30 1.52 32 1.55 484 0.914 0.101 0.429- 445 1.07 8 1.51 7 1.51 485 0.461 0.644 0.316- 76 1.49 78 1.50 77 1.50 486 0.788 0.762 0.461- 54 1.51 53 1.52 44 1.53 487 0.014 0.184 0.870- 122 1.51 123 1.59 124 1.61 272 1.80 488 0.262 0.080 0.508- 90 1.49 100 1.49 99 1.51 489 0.817 0.311 0.679- 170 1.49 169 1.49 168 1.50 490 0.542 0.164 0.943- 145 1.50 146 1.51 136 1.52 491 0.591 0.804 0.210- 215 1.51 214 1.52 216 1.53 492 0.937 0.929 0.336- 191 1.51 192 1.51 182 1.52 448 1.61 493 0.122 0.970 0.720- 261 1.48 262 1.49 260 1.51 494 0.522 0.220 0.538- 237 1.50 238 1.51 228 1.52 495 0.657 0.675 0.785- 46 1.49 496 0.736 0.682 0.892- 46 1.49 497 0.727 0.785 0.809- 46 1.49 498 0.852 0.560 0.731- 45 1.49 499 0.795 0.569 0.850- 45 1.47 500 0.720 0.563 0.743- 45 1.49 501 0.216 0.974 0.179- 92 1.49 502 0.275 0.864 0.134- 92 1.48 503 0.201 0.858 0.243- 92 1.49 504 0.396 0.930 0.136- 91 1.49 505 0.333 0.037 0.184- 91 1.49 519 1.55 506 0.435 0.984 0.250- 91 1.48 221 1.49 507 0.221 0.456 0.995- 138 1.48 508 0.285 0.359 0.061- 138 1.50 29 1.65 509 0.354 0.452 0.999- 138 1.49 510 0.229 0.458 0.853- 137 1.49 511 0.360 0.463 0.871- 137 1.49 512 0.306 0.370 0.791- 137 1.49 513 0.751 0.228 0.365- 184 1.49 514 0.659 0.144 0.324- 184 1.48 515 0.631 0.232 0.420- 184 1.49 516 0.607 0.048 0.415- 183 1.49 517 0.675 0.022 0.526- 183 1.49 518 0.595 0.129 0.519- 183 1.51 519 0.354 0.075 0.257- 230 1.49 505 1.55 520 0.388 0.200 0.228- 230 1.49 521 0.404 0.105 0.137- 230 1.49 18 1.71 522 0.528 0.156 0.122- 229 1.50 61 1.67 74 1.68 75 1.76 523 0.531 0.233 0.230- 229 1.50 63 1.51 524 0.617 0.131 0.222- 62 1.45 63 1.51 61 1.52 229 1.52 74 1.78 525 0.127 0.230 0.965- 276 1.49 124 1.61 127 1.74 526 0.081 0.205 0.087- 276 1.47 14 1.55 11 1.60 13 1.62 10 1.69 12 1.70 9 1.73 527 0.165 0.121 0.031- 276 1.48 19 1.58 528 0.993 0.106 0.112- 275 1.49 529 0.952 0.028 0.013- 275 1.50 463 1.60 530 0.077 0.020 0.058- 275 1.49 LATTYP: Found a simple cubic cell. ALAT = 18.3072193500 Lattice vectors: A1 = ( 18.3072193500, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 18.3072193500, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3072193500) 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 : 6135.7429 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 position of ions in fractional coordinates (direct lattice) 0.913829210 0.153916350 0.307107110 0.889064290 0.207774110 0.353035260 0.867652530 0.275257400 0.327678470 0.922583550 0.164615430 0.234551760 0.906608260 0.233592120 0.206316170 0.876370340 0.289234840 0.252345500 0.888854510 0.179551060 0.431954620 0.929530070 0.084215980 0.350089720 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0.981397360 0.079129290 0.914977180 0.835864830 0.767395270 0.632380560 0.393971780 0.814793700 0.904980220 0.478599980 0.853059500 0.925214710 0.168035090 0.671276090 0.382898780 0.325795640 0.342283380 0.563033190 0.346112350 0.601080730 0.680940470 0.302515710 0.165009340 0.181193320 0.462865610 0.353916020 0.007243310 0.594090330 0.240492080 0.162475470 0.830483780 0.722162500 0.078144330 0.729768530 0.017479170 0.057588550 0.962321500 0.950692740 0.282952050 0.783654650 0.467353910 0.039055000 0.947550380 0.654578640 0.258270390 0.942677650 0.843501370 0.003141170 0.972646490 0.989340820 0.523346050 0.873558200 0.751959450 0.245315720 0.792060230 0.889383670 0.411632160 0.602317450 0.933789310 0.959919170 0.192302370 0.976007170 0.866623110 0.462537140 0.158867740 0.674778310 0.298465910 0.715611020 0.505845460 0.104720110 0.662904200 0.797247600 0.337834360 0.543781540 0.763280290 0.077021320 0.660819920 0.183896250 0.559356970 0.389483690 0.279349190 0.562467550 0.498258230 0.392713710 0.827721950 0.235121150 0.729266850 0.510583840 0.190282880 0.075577760 0.649287730 0.056715690 0.840396190 0.745064670 0.068764390 0.782112710 0.898517450 0.913885090 0.100760520 0.429267940 0.460811410 0.643752180 0.315857800 0.787645880 0.761995760 0.461074020 0.014319090 0.184027010 0.870481020 0.261812910 0.080114440 0.507679380 0.816710960 0.310830600 0.679129260 0.541582880 0.164393400 0.942516570 0.591097460 0.803787540 0.210386790 0.936640170 0.929182100 0.335654420 0.122443300 0.969711650 0.720290240 0.521600850 0.220262570 0.538098830 0.657033790 0.674997120 0.785114570 0.736002020 0.682134960 0.891881560 0.727275590 0.785342770 0.808824780 0.852224070 0.559652750 0.731331510 0.795153840 0.568539180 0.850495380 0.719657550 0.562673400 0.742851950 0.215902210 0.973837590 0.178710530 0.274548790 0.863731570 0.133782820 0.200559730 0.858274000 0.243469020 0.396092340 0.929673880 0.136206780 0.333085320 0.037230460 0.183956720 0.435246400 0.984213530 0.250377530 0.221152990 0.455892950 0.995331620 0.285495550 0.358964580 0.061378410 0.354028150 0.452446290 0.998637460 0.228622570 0.458001950 0.852568370 0.360303370 0.462536470 0.870587470 0.305728670 0.370169290 0.790940830 0.751276480 0.228119690 0.365076110 0.658778200 0.143547870 0.324012230 0.630680830 0.231756990 0.419655370 0.606931220 0.047689050 0.414948830 0.674953630 0.021669020 0.525647280 0.594750360 0.128601840 0.518997920 0.353855100 0.075092310 0.256800270 0.388444190 0.200250680 0.227884230 0.403517410 0.105454400 0.136901830 0.528465390 0.156178520 0.121951370 0.530582230 0.233448410 0.229593560 0.617083760 0.130747460 0.222267510 0.127028560 0.229951770 0.964957060 0.080520300 0.205392480 0.086511170 0.164826980 0.120967960 0.030748560 0.992563680 0.106353560 0.112255770 0.952465530 0.027933820 0.012916280 0.077453720 0.019748070 0.057554720 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 483 483 484 484 485 485 486 486 487 487 488 488 489 489 490 490 491 491 492 492 493 493 494 494 495 495 496 496 497 497 498 498 499 499 500 500 501 501 502 502 503 503 504 504 505 505 506 506 507 507 508 508 509 509 510 510 511 511 512 512 513 513 514 514 515 515 516 516 517 517 518 518 519 519 520 520 521 521 522 522 523 523 524 524 525 525 526 526 527 527 528 528 529 529 530 530 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.054623260 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 1.000000000 Length of vectors 0.054623260 0.054623260 0.054623260 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= 1168 number of dos NEDOS = 301 number of ions NIONS = 530 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 729000 max r-space proj IRMAX = 2279 max aug-charges IRDMAX= 1741 dimension x,y,z NGX = 90 NGY = 90 NGZ = 90 dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180 support grid NGXF= 180 NGYF= 180 NGZF= 180 ions per type = 276 170 36 12 36 NGX,Y,Z is equivalent to a cutoff of 8.17, 8.17, 8.17 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.35, 16.35, 16.35 a.u. SYSTEM = Structure_opt_BPADA6FPDA_6 POSCAR = Structure_opt_BPADA6FPDA_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. 29.85 29.85 29.85*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= -0.766E-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 14.00 19.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1802.0000 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 = 0.21E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.12 Fermi-wavevector in a.u.,A,eV,Ry = 1.088188 2.056378 16.111389 1.184154 Thomas-Fermi vector in A = 2.224364 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 267 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 : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 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) 0.91382921 0.15391635 0.30710711 0.88906429 0.20777411 0.35303526 0.86765253 0.27525740 0.32767847 0.92258355 0.16461543 0.23455176 0.90660826 0.23359212 0.20631617 0.87637034 0.28923484 0.25234550 0.88885451 0.17955106 0.43195462 0.92953007 0.08421598 0.35008972 0.00245385 0.24684022 0.11992980 0.04765781 0.21192926 0.17251018 0.12428378 0.21033920 0.16225913 0.03320931 0.28054311 0.06012291 0.10877926 0.28127984 0.05131312 0.15443282 0.24482943 0.10051159 0.23691944 0.24484645 0.08446588 0.26427514 0.16750205 0.06498282 0.31105101 0.12819366 0.11131549 0.33826091 0.05957416 0.08820210 0.24307448 0.13758615 0.99844559 0.26786510 0.06895715 0.97729412 0.31615909 0.03050113 0.02156469 0.28429456 0.90332044 0.99230705 0.28793356 0.83760810 0.03482278 0.23417345 0.78285395 0.02577473 0.22445178 0.91477863 0.94373531 0.17364636 0.85880058 0.93635503 0.17940924 0.79463980 0.97497819 0.27942815 0.27797642 0.14934762 0.24619284 0.29177267 0.01622118 0.10483671 0.85601872 0.88636243 0.11652822 0.74217925 0.95325276 0.99772769 0.75296459 0.86223571 0.96053430 0.79496562 0.81004241 0.89472645 0.76879377 0.77851723 0.97055249 0.68406890 0.88088937 0.90445456 0.65878290 0.84993511 0.86589715 0.70168866 0.80021766 0.79108281 0.67349504 0.76872056 0.78194317 0.69703648 0.68837786 0.78312248 0.77078020 0.67014810 0.78291319 0.79208622 0.59661769 0.77394764 0.64425606 0.63336413 0.77295910 0.66559317 0.55966258 0.78123073 0.73911277 0.54130537 0.78960598 0.59040784 0.77329147 0.72734705 0.70429348 0.81395424 0.80927466 0.83240778 0.34835665 0.79699510 0.76179389 0.32656974 0.79847139 0.74137620 0.25381521 0.82399308 0.88759194 0.29880503 0.83075554 0.86863174 0.22378295 0.81577023 0.79542781 0.20107336 0.78250928 0.71300915 0.39437820 0.80408750 0.83768875 0.43298610 0.79458954 0.98141173 0.16080706 0.77476703 0.00769642 0.09180063 0.71739152 0.05734262 0.08499729 0.75913556 0.00690654 0.22266875 0.70267540 0.05691419 0.21583334 0.68038769 0.08037786 0.14628223 0.61377602 0.12982310 0.13926756 0.62589968 0.20102117 0.18622176 0.60127000 0.20269946 0.25876706 0.61437857 0.26255595 0.30219478 0.66264903 0.26195576 0.15742054 0.67626975 0.32252646 0.20269638 0.65387028 0.32102478 0.27585550 0.60549687 0.42926124 0.33363767 0.53554908 0.39672518 0.34997476 0.47279729 0.44130703 0.35300116 0.61113077 0.50521285 0.32334265 0.54880231 0.54529415 0.32639051 0.48156242 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4.40274126 2.97447407 15.20384873 13.22078729 1.43060539 13.36003255 0.31999500 1.05428622 17.61743079 17.40454053 5.18006524 14.34653757 8.55595054 0.71498845 17.34701265 11.98351474 4.72821268 17.25780651 15.44216460 0.05750609 17.80645264 18.11207940 9.58101093 15.99242158 13.76628659 4.49104870 14.50042037 16.28214193 7.53584024 11.02675768 17.09508572 17.57345080 3.52052167 17.86797735 15.86545937 8.46776888 2.90842656 12.35331453 5.46408088 13.10084791 9.26062379 1.91713402 12.13593260 14.59538669 6.18480773 9.95512793 13.97353969 1.41004620 12.09777523 3.36662899 10.24027074 7.13036335 5.11410690 10.29721682 9.12172271 7.18949603 15.15328730 4.30441447 13.35084819 9.34737036 3.48355042 1.38361863 11.88665289 1.03830658 15.38531739 13.64006234 1.25888477 14.31830894 16.44935605 16.73069480 1.84464494 7.85870234 8.43617556 11.78531237 5.78247803 14.41960590 13.95002352 8.44098322 0.26214272 3.36902284 15.93608697 4.79306637 1.46667263 9.29419777 14.95170669 5.69044397 12.43296833 9.91487658 3.00958603 17.25485759 10.82135086 14.71511481 3.85159711 17.14727704 17.01074052 6.14489909 2.24159635 17.75272388 13.18651142 9.54906117 4.03239518 9.85109331 12.02846171 12.35732034 14.37326465 13.47415042 12.48799434 16.32787135 13.31439375 14.37744236 14.80733266 15.60185298 10.24568565 13.38864637 14.55705577 10.40837148 15.57020548 13.17492862 10.30098536 13.59955359 3.95256912 17.82825837 3.27169287 5.02622492 15.81252331 2.44919143 3.67169097 15.71261038 4.45724075 7.25134935 17.01974365 2.49356740 6.09786602 0.68158620 3.36773602 7.96815132 18.01821298 4.58371636 4.04869630 8.34613224 18.22175429 5.22662966 6.57164330 1.12366802 6.48127100 8.28303348 18.28227503 4.18544354 8.38474216 15.60815616 6.59615283 8.46775661 15.93803578 5.59704182 6.77677039 14.47992727 13.75378331 4.17623720 6.68352843 12.06039701 2.62796234 5.93176297 11.54601229 4.24282605 7.68272291 11.11122297 0.87305390 7.59655925 12.35652416 0.39669950 9.62314006 10.88822530 2.35434209 9.50140876 6.47810293 1.37473139 4.70129887 7.11133299 3.66603312 4.17192659 7.38728174 1.93057683 2.50629183 9.67473181 2.85919442 2.23259048 9.71348527 4.27379125 4.20321966 11.29708775 2.39362243 4.06910006 2.32553971 4.20977749 17.66568056 1.47410279 3.76016518 1.58377897 3.01752368 2.21458698 0.56292063 18.17108101 1.94703795 2.05509100 17.43699538 0.51139057 0.23646117 1.41796224 0.36153225 1.05366688 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 111539 maximum and minimum number of plane-waves per node : 111539 111539 maximum number of plane-waves: 111539 maximum index in each direction: IXMAX= 29 IYMAX= 29 IZMAX= 29 IXMIN= -29 IYMIN= -29 IZMIN= -29 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 826034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 56459. kBytes fftplans : 52431. kBytes grid : 146966. kBytes one-center: 1628. kBytes wavefun : 538550. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 59 NGY = 59 NGZ = 59 (NGX =180 NGY =180 NGZ =180) gives a total of 205379 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1802.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2170 Maximum index for augmentation-charges 392 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.097 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1103372E+05 (-0.7600828E+05) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -132910.66416132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6670.77991237 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = -0.00709607 eigenvalues EBANDS = -5926.71678815 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11033.72119769 eV energy without entropy = 11033.72829377 energy(sigma->0) = 11033.72356305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1317772E+05 (-0.1265740E+05) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -132910.66416132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6670.77991237 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = -0.05026045 eigenvalues EBANDS = -19104.39420898 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2143.99938751 eV energy without entropy = -2143.94912706 energy(sigma->0) = -2143.98263403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1344039E+04 (-0.1324372E+04) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -132910.66416132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6670.77991237 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = -0.02929815 eigenvalues EBANDS = -20448.45383482 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3488.03805105 eV energy without entropy = -3488.00875290 energy(sigma->0) = -3488.02828500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.4130738E+02 (-0.4105279E+02) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -132910.66416132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6670.77991237 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = -0.07589880 eigenvalues EBANDS = -20489.71461472 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3529.34543161 eV energy without entropy = -3529.26953280 energy(sigma->0) = -3529.32013200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.1334941E+01 (-0.1332058E+01) number of electron 1802.0000000 magnetization augmentation part 104.0869145 magnetization Broyden mixing: rms(total) = 0.97144E+01 rms(broyden)= 0.97002E+01 rms(prec ) = 0.10691E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -132910.66416132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6670.77991237 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = -0.07688509 eigenvalues EBANDS = -20491.04856940 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3530.68037257 eV energy without entropy = -3530.60348748 energy(sigma->0) = -3530.65474421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2313588E+03 (-0.4412781E+02) number of electron 1802.0000019 magnetization augmentation part 96.2701648 magnetization Broyden mixing: rms(total) = 0.55900E+01 rms(broyden)= 0.55846E+01 rms(prec ) = 0.60830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 1.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -134762.26099217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6790.05390276 PAW double counting = 94041.53512516 -94493.09091043 entropy T*S EENTRO = -0.11308338 eigenvalues EBANDS = -18497.14094475 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3299.32153360 eV energy without entropy = -3299.20845022 energy(sigma->0) = -3299.28383914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2952 total energy-change (2. order) : 0.2780033E+02 (-0.2294245E+02) number of electron 1802.0000014 magnetization augmentation part 98.5765500 magnetization Broyden mixing: rms(total) = 0.35929E+01 rms(broyden)= 0.35878E+01 rms(prec ) = 0.43732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 1.7547 0.6282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -135654.90236362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6841.31543700 PAW double counting = 118862.72201037 -119312.84528692 entropy T*S EENTRO = -0.14062888 eigenvalues EBANDS = -17629.36574172 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3271.52120455 eV energy without entropy = -3271.38057567 energy(sigma->0) = -3271.47432826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1186048E+02 (-0.1351028E+02) number of electron 1802.0000017 magnetization augmentation part 98.0469915 magnetization Broyden mixing: rms(total) = 0.23303E+01 rms(broyden)= 0.23256E+01 rms(prec ) = 0.29972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 2.0128 0.7259 0.4881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136116.70337632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6879.55156956 PAW double counting = 136537.09057166 -136989.71323225 entropy T*S EENTRO = -0.00979986 eigenvalues EBANDS = -17191.57182803 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3259.66072603 eV energy without entropy = -3259.65092617 energy(sigma->0) = -3259.65745941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) : 0.7412440E+01 (-0.5278662E+01) number of electron 1802.0000016 magnetization augmentation part 96.9724008 magnetization Broyden mixing: rms(total) = 0.13540E+01 rms(broyden)= 0.13502E+01 rms(prec ) = 0.15153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 2.1576 0.9125 0.5903 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136499.77119267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6899.20370652 PAW double counting = 146491.94806529 -146946.73516578 entropy T*S EENTRO = -0.07435057 eigenvalues EBANDS = -16818.51471773 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3252.24828572 eV energy without entropy = -3252.17393516 energy(sigma->0) = -3252.22350220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.1139816E+01 (-0.1638075E+01) number of electron 1802.0000005 magnetization augmentation part 96.8375102 magnetization Broyden mixing: rms(total) = 0.95059E+00 rms(broyden)= 0.94740E+00 rms(prec ) = 0.11287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9958 2.2022 1.1391 0.6143 0.6143 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136632.33444829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6906.06651928 PAW double counting = 152287.17153468 -152741.77994086 entropy T*S EENTRO = -0.02788822 eigenvalues EBANDS = -16691.89961539 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3251.10846959 eV energy without entropy = -3251.08058137 energy(sigma->0) = -3251.09917352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.5375680E-01 (-0.1085534E+01) number of electron 1802.0000022 magnetization augmentation part 96.7236988 magnetization Broyden mixing: rms(total) = 0.88381E+00 rms(broyden)= 0.87914E+00 rms(prec ) = 0.11714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 2.2222 1.4695 0.6710 0.6710 0.4962 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136676.77438052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6907.49217646 PAW double counting = 154846.19343107 -155300.27872140 entropy T*S EENTRO = -0.08312199 eigenvalues EBANDS = -16649.40697922 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3251.16222640 eV energy without entropy = -3251.07910441 energy(sigma->0) = -3251.13451907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) : 0.5198581E+00 (-0.1037163E+01) number of electron 1802.0000004 magnetization augmentation part 96.7247236 magnetization Broyden mixing: rms(total) = 0.55835E+00 rms(broyden)= 0.55220E+00 rms(prec ) = 0.72283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 2.2271 1.7514 0.7234 0.6134 0.6134 0.3996 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136674.54846581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6908.33133335 PAW double counting = 156663.35975267 -157116.57822894 entropy T*S EENTRO = 0.07836210 eigenvalues EBANDS = -16652.98049084 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.64236827 eV energy without entropy = -3250.72073037 energy(sigma->0) = -3250.66848897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.3538196E+00 (-0.3835908E+00) number of electron 1802.0000013 magnetization augmentation part 96.7955449 magnetization Broyden mixing: rms(total) = 0.34096E+00 rms(broyden)= 0.33822E+00 rms(prec ) = 0.46019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 2.2452 1.7754 0.7952 0.7952 0.4993 0.4993 0.3325 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136707.52566869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6908.29266186 PAW double counting = 157665.24110793 -158117.72526968 entropy T*S EENTRO = -0.07309264 eigenvalues EBANDS = -16620.19365667 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.28854868 eV energy without entropy = -3250.21545604 energy(sigma->0) = -3250.26418446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.5545674E-01 (-0.1841052E+00) number of electron 1802.0000015 magnetization augmentation part 96.7479593 magnetization Broyden mixing: rms(total) = 0.23561E+00 rms(broyden)= 0.23370E+00 rms(prec ) = 0.31107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 2.2410 1.8088 0.8822 0.8822 0.5581 0.5581 0.4400 0.2563 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136718.51086486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6908.65844305 PAW double counting = 157946.42739699 -158398.65311171 entropy T*S EENTRO = -0.05322787 eigenvalues EBANDS = -16609.79709675 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.23309194 eV energy without entropy = -3250.17986408 energy(sigma->0) = -3250.21534932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.5171705E-01 (-0.5053218E-01) number of electron 1802.0000014 magnetization augmentation part 96.7806697 magnetization Broyden mixing: rms(total) = 0.11972E+00 rms(broyden)= 0.11888E+00 rms(prec ) = 0.15534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 2.1723 1.8567 0.8892 0.8418 0.8418 0.6257 0.4777 0.4060 0.2568 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136735.23572705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6908.89623220 PAW double counting = 158080.08884080 -158532.03040289 entropy T*S EENTRO = -0.07652371 eigenvalues EBANDS = -16593.51916345 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18137489 eV energy without entropy = -3250.10485118 energy(sigma->0) = -3250.15586698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.2693284E-02 (-0.1158450E-01) number of electron 1802.0000014 magnetization augmentation part 96.7864778 magnetization Broyden mixing: rms(total) = 0.11360E+00 rms(broyden)= 0.11280E+00 rms(prec ) = 0.14927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 2.0748 2.0748 1.3084 0.8537 0.8537 0.6766 0.4581 0.4581 0.2732 0.2732 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136751.23313972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6909.12218076 PAW double counting = 158064.69595235 -158516.47711824 entropy T*S EENTRO = -0.08726711 eigenvalues EBANDS = -16577.89465885 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17868160 eV energy without entropy = -3250.09141450 energy(sigma->0) = -3250.14959257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5573888E-02 (-0.6447236E-02) number of electron 1802.0000014 magnetization augmentation part 96.7901268 magnetization Broyden mixing: rms(total) = 0.98176E-01 rms(broyden)= 0.97013E-01 rms(prec ) = 0.13172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 2.1673 2.1673 1.2611 0.9017 0.9017 0.6292 0.6292 0.4012 0.4012 0.2637 0.2637 0.2264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136766.54203012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6909.39697638 PAW double counting = 158022.83430872 -158474.49630446 entropy T*S EENTRO = -0.11685783 eigenvalues EBANDS = -16562.94456961 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17310771 eV energy without entropy = -3250.05624988 energy(sigma->0) = -3250.13415510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) : 0.5840559E-02 (-0.2120884E-02) number of electron 1802.0000014 magnetization augmentation part 96.7936890 magnetization Broyden mixing: rms(total) = 0.56388E-01 rms(broyden)= 0.55295E-01 rms(prec ) = 0.78079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 2.2997 2.2997 1.1504 0.9923 0.9923 0.6902 0.6902 0.4797 0.4254 0.3388 0.2555 0.2555 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136776.49618981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6909.60403658 PAW double counting = 158016.79267217 -158468.39751262 entropy T*S EENTRO = -0.08418283 eigenvalues EBANDS = -16553.28145985 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.16726716 eV energy without entropy = -3250.08308432 energy(sigma->0) = -3250.13920621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1033595E-02 (-0.1301054E-02) number of electron 1802.0000014 magnetization augmentation part 96.7817283 magnetization Broyden mixing: rms(total) = 0.34696E-01 rms(broyden)= 0.34322E-01 rms(prec ) = 0.49771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 2.3908 2.3908 1.2831 1.2831 0.8062 0.8062 0.6298 0.5873 0.4702 0.3945 0.3084 0.2542 0.2542 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136789.06941722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6909.84412116 PAW double counting = 158011.37435323 -158462.94135822 entropy T*S EENTRO = -0.10449097 eigenvalues EBANDS = -16540.96481075 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.16623356 eV energy without entropy = -3250.06174259 energy(sigma->0) = -3250.13140324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1018334E-02 (-0.8824394E-03) number of electron 1802.0000014 magnetization augmentation part 96.7821042 magnetization Broyden mixing: rms(total) = 0.24372E-01 rms(broyden)= 0.24211E-01 rms(prec ) = 0.35920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 2.4686 2.4686 1.4290 1.4290 0.8451 0.8451 0.6820 0.5558 0.5558 0.3883 0.3883 0.2830 0.2556 0.2556 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136798.70597825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.04075960 PAW double counting = 157999.96442482 -158451.51461508 entropy T*S EENTRO = -0.09615057 eigenvalues EBANDS = -16531.55106161 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.16725189 eV energy without entropy = -3250.07110132 energy(sigma->0) = -3250.13520170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2149849E-02 (-0.4216855E-03) number of electron 1802.0000014 magnetization augmentation part 96.7791279 magnetization Broyden mixing: rms(total) = 0.16163E-01 rms(broyden)= 0.16067E-01 rms(prec ) = 0.24398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 2.5302 2.5302 1.5125 1.5125 0.9428 0.9428 0.6683 0.6683 0.5123 0.5123 0.3706 0.3706 0.2711 0.2563 0.2563 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136808.04347966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.21829923 PAW double counting = 157980.84707496 -158432.38983833 entropy T*S EENTRO = -0.10141641 eigenvalues EBANDS = -16522.39541073 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.16940174 eV energy without entropy = -3250.06798533 energy(sigma->0) = -3250.13559627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.2897462E-02 (-0.2536780E-03) number of electron 1802.0000014 magnetization augmentation part 96.7741237 magnetization Broyden mixing: rms(total) = 0.13565E-01 rms(broyden)= 0.13484E-01 rms(prec ) = 0.20119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 2.6551 2.6551 1.6697 1.5088 1.0621 1.0621 0.7154 0.7154 0.5507 0.4913 0.4587 0.3508 0.3508 0.2675 0.2560 0.2560 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136814.95751614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.34551055 PAW double counting = 157954.64319016 -158406.18479111 entropy T*S EENTRO = -0.09928220 eigenvalues EBANDS = -16515.61477967 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17229921 eV energy without entropy = -3250.07301701 energy(sigma->0) = -3250.13920514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.3194300E-02 (-0.1713693E-03) number of electron 1802.0000014 magnetization augmentation part 96.7770526 magnetization Broyden mixing: rms(total) = 0.92109E-02 rms(broyden)= 0.91279E-02 rms(prec ) = 0.13841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 3.0731 2.6363 1.9987 1.2615 1.2615 0.9779 0.7679 0.7679 0.6223 0.6223 0.4440 0.4440 0.3509 0.3242 0.2574 0.2574 0.2602 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136821.27110886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.43126739 PAW double counting = 157925.84469354 -158377.37848507 entropy T*S EENTRO = -0.09874869 eigenvalues EBANDS = -16509.39848103 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17549351 eV energy without entropy = -3250.07674482 energy(sigma->0) = -3250.14257728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.2561408E-02 (-0.1061338E-03) number of electron 1802.0000014 magnetization augmentation part 96.7774695 magnetization Broyden mixing: rms(total) = 0.65623E-02 rms(broyden)= 0.65129E-02 rms(prec ) = 0.90289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 3.7613 2.4366 2.1087 1.4206 1.4206 0.9561 0.9561 0.6984 0.6984 0.5514 0.5106 0.4768 0.3992 0.3498 0.3154 0.2571 0.2571 0.2579 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136825.77399479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.47594128 PAW double counting = 157908.81234528 -158360.33916958 entropy T*S EENTRO = -0.10050936 eigenvalues EBANDS = -16504.94803694 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17805491 eV energy without entropy = -3250.07754555 energy(sigma->0) = -3250.14455179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1454179E-02 (-0.4678631E-04) number of electron 1802.0000014 magnetization augmentation part 96.7776800 magnetization Broyden mixing: rms(total) = 0.41037E-02 rms(broyden)= 0.40819E-02 rms(prec ) = 0.58189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 4.1039 2.3235 2.1479 1.8114 1.1740 1.0581 1.0581 0.7156 0.7156 0.6016 0.6016 0.4670 0.4554 0.3796 0.3579 0.3130 0.2571 0.2571 0.2582 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136828.22919103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.49242809 PAW double counting = 157905.95380742 -158357.47895015 entropy T*S EENTRO = -0.09982132 eigenvalues EBANDS = -16502.51315131 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.17950909 eV energy without entropy = -3250.07968777 energy(sigma->0) = -3250.14623532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.7144752E-03 (-0.2042390E-04) number of electron 1802.0000014 magnetization augmentation part 96.7775459 magnetization Broyden mixing: rms(total) = 0.29275E-02 rms(broyden)= 0.29131E-02 rms(prec ) = 0.42965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 4.4372 2.2295 2.2295 2.0654 1.1546 1.1546 1.0890 0.8047 0.8047 0.6279 0.6279 0.4784 0.4784 0.3984 0.3984 0.3305 0.3199 0.2053 0.2572 0.2572 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136829.49035156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.49311179 PAW double counting = 157909.34456905 -158360.87473744 entropy T*S EENTRO = -0.10006020 eigenvalues EBANDS = -16501.24812441 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18022357 eV energy without entropy = -3250.08016337 energy(sigma->0) = -3250.14687017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) :-0.4831139E-03 (-0.1055284E-04) number of electron 1802.0000014 magnetization augmentation part 96.7770376 magnetization Broyden mixing: rms(total) = 0.19010E-02 rms(broyden)= 0.18916E-02 rms(prec ) = 0.28088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 4.7802 2.3618 2.3618 2.0100 1.2473 1.2473 0.9815 0.9815 0.8207 0.6725 0.6725 0.5371 0.5371 0.4425 0.3867 0.3867 0.2053 0.3233 0.3233 0.2571 0.2571 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136830.30462009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.49305408 PAW double counting = 157911.97817122 -158363.51413931 entropy T*S EENTRO = -0.09991547 eigenvalues EBANDS = -16500.42862632 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18070668 eV energy without entropy = -3250.08079121 energy(sigma->0) = -3250.14740152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.3419568E-03 (-0.4505171E-05) number of electron 1802.0000014 magnetization augmentation part 96.7765340 magnetization Broyden mixing: rms(total) = 0.14097E-02 rms(broyden)= 0.14044E-02 rms(prec ) = 0.20443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0275 5.1182 2.4493 2.4493 1.9609 1.6886 1.0653 1.0653 1.0773 0.7710 0.7710 0.6505 0.6238 0.6238 0.4675 0.4675 0.3820 0.3820 0.2053 0.2572 0.2572 0.2578 0.3206 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.00540234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.49219786 PAW double counting = 157912.78794766 -158364.32829354 entropy T*S EENTRO = -0.09974154 eigenvalues EBANDS = -16499.72312594 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18104864 eV energy without entropy = -3250.08130710 energy(sigma->0) = -3250.14780146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1752016E-03 (-0.2231096E-05) number of electron 1802.0000014 magnetization augmentation part 96.7766612 magnetization Broyden mixing: rms(total) = 0.91877E-03 rms(broyden)= 0.91541E-03 rms(prec ) = 0.13896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 5.4464 2.6512 2.4812 1.9208 1.9208 1.1051 1.1051 1.0871 0.8467 0.8467 0.6684 0.6684 0.5561 0.5317 0.4591 0.4591 0.3826 0.3826 0.2053 0.2572 0.2572 0.2578 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.36118186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48883346 PAW double counting = 157912.90945986 -158364.44968216 entropy T*S EENTRO = -0.09991388 eigenvalues EBANDS = -16499.36410846 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18122384 eV energy without entropy = -3250.08130996 energy(sigma->0) = -3250.14791921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9238101E-04 (-0.1434213E-05) number of electron 1802.0000014 magnetization augmentation part 96.7769938 magnetization Broyden mixing: rms(total) = 0.62409E-03 rms(broyden)= 0.62084E-03 rms(prec ) = 0.95509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 5.7450 2.9758 2.3941 1.9822 1.9822 1.1419 1.1419 1.0407 1.0407 0.7763 0.7763 0.6438 0.6438 0.6003 0.4769 0.4769 0.4086 0.3830 0.3830 0.2053 0.3211 0.3211 0.2572 0.2572 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.51430188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48530363 PAW double counting = 157913.33732063 -158364.87718595 entropy T*S EENTRO = -0.09975416 eigenvalues EBANDS = -16499.20806770 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18131622 eV energy without entropy = -3250.08156206 energy(sigma->0) = -3250.14806483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4980978E-04 (-0.7289123E-06) number of electron 1802.0000014 magnetization augmentation part 96.7771170 magnetization Broyden mixing: rms(total) = 0.41936E-03 rms(broyden)= 0.41762E-03 rms(prec ) = 0.63478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 5.9984 3.2351 2.3567 2.1495 1.8409 1.3828 1.2643 1.0589 1.0589 0.8551 0.8551 0.6898 0.6898 0.5795 0.5795 0.4668 0.4668 0.3932 0.3829 0.3829 0.2053 0.3209 0.3209 0.2572 0.2572 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.60320214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48351294 PAW double counting = 157913.85994076 -158365.39974850 entropy T*S EENTRO = -0.09993922 eigenvalues EBANDS = -16499.11729908 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18136603 eV energy without entropy = -3250.08142681 energy(sigma->0) = -3250.14805296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.2565037E-04 (-0.4372848E-06) number of electron 1802.0000014 magnetization augmentation part 96.7770821 magnetization Broyden mixing: rms(total) = 0.30478E-03 rms(broyden)= 0.30372E-03 rms(prec ) = 0.45015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 6.1975 3.5002 2.3179 2.3179 1.7963 1.7963 1.0821 1.0821 1.0871 0.9205 0.9205 0.7108 0.7108 0.5933 0.5933 0.4997 0.4997 0.4480 0.2053 0.2572 0.2572 0.2578 0.3860 0.3860 0.3837 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.63598397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48338057 PAW double counting = 157914.30446130 -158365.84465142 entropy T*S EENTRO = -0.09987498 eigenvalues EBANDS = -16499.08409240 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18139168 eV energy without entropy = -3250.08151670 energy(sigma->0) = -3250.14810002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1223423E-04 (-0.2673871E-06) number of electron 1802.0000014 magnetization augmentation part 96.7770212 magnetization Broyden mixing: rms(total) = 0.20921E-03 rms(broyden)= 0.20821E-03 rms(prec ) = 0.30766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 6.3956 3.8104 2.4089 2.4089 1.8518 1.8518 1.1435 1.1435 1.0586 1.0586 0.8246 0.8246 0.6773 0.6773 0.5986 0.5986 0.4771 0.4771 0.2053 0.2572 0.2572 0.2578 0.4336 0.3210 0.3210 0.3860 0.3860 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.67006906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48385573 PAW double counting = 157914.39587681 -158365.93613729 entropy T*S EENTRO = -0.09991743 eigenvalues EBANDS = -16499.05038189 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18140392 eV energy without entropy = -3250.08148649 energy(sigma->0) = -3250.14809811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.5634778E-05 (-0.1266856E-06) number of electron 1802.0000014 magnetization augmentation part 96.7770212 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 56045.47807149 -Hartree energ DENC = -136831.67909520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6910.48437284 PAW double counting = 157914.22001160 -158365.76006222 entropy T*S EENTRO = -0.09988698 eigenvalues EBANDS = -16499.04211880 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3250.18140955 eV energy without entropy = -3250.08152257 energy(sigma->0) = -3250.14811389 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -55.1588 2 -55.1174 3 -54.8023 4 -54.7395 5 -55.9582 6 -54.6451 7 -56.8260 8 -57.3538 9 -56.6440 10 -54.8226 11 -55.4984 12 -54.8543 13 -55.3629 14 -55.8649 15 -54.9180 16 -54.4659 17 -54.4825 18 -54.2035 19 -55.5371 20 -53.9806 21 -55.2888 22 -55.9723 23 -54.9007 24 -54.7109 25 -54.7940 26 -55.1237 27 -55.0207 28 -53.9819 29 -53.9638 30 -56.9614 31 -56.9606 32 -55.4654 33 -54.0192 34 -54.1935 35 -53.9544 36 -54.1144 37 -54.8633 38 -56.6619 39 -55.0770 40 -54.5795 41 -54.4517 42 -54.4502 43 -54.3480 44 -55.7622 45 -60.9131 46 -60.8130 47 -55.1612 48 -55.1908 49 -54.7719 50 -55.0694 51 -56.1871 52 -54.9058 53 -57.2197 54 -57.2314 55 -55.7831 56 -54.1825 57 -53.8398 58 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-0.024 -0.018 0.092 0.044 -0.021 0.151 0.002 -0.024 0.015 -0.000 -0.003 -0.011 0.004 0.001 0.190 -0.018 -0.000 0.020 -0.002 -0.013 0.007 -0.024 -0.018 0.092 -0.003 -0.002 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 47769.09619 -1773.28754 10048.32817 327.57678 -2319.54815 27.20614 Hartree 75210.55968 24158.24680 37462.86633 1059.41423 -1903.89798 -474.80283 E(xc) -7442.47219 -7426.96957 -7436.11836 -4.58097 -4.01781 4.22785 Local ************-44841.76373-70185.84390 -1482.63385 4136.14518 513.44156 n-local -3769.47954 -3772.44600 -3796.53301 -2.98328 9.05187 0.85182 augment 783.14822 781.87697 792.22280 2.50858 -0.37198 -0.94328 Kinetic 30963.56904 30644.45950 31025.39094 143.79745 108.20624 -82.62172 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 180.6177415 142.4877993 282.6843517 43.0989568 25.5673760 -12.6404608 in kB 47.1632619 37.2066960 73.8150971 11.2540849 6.6762038 -3.3007021 external PRESSURE = 52.7283517 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.074161 0.113621 8.95725 13.64977 9.92155 -0.222435 0.090487 -0.020577 6.75662 11.11345 12.63524 -0.598158 0.783179 0.042679 4.64998 11.61862 11.40114 -0.095252 0.051188 0.014528 4.54023 18.03950 9.61394 -0.876402 -1.615935 0.581869 4.99079 15.84872 8.45963 -0.082457 -0.232217 0.125250 2.49777 13.81804 11.42095 0.126090 0.079800 -0.016802 11.37005 12.17023 12.07511 0.199965 -0.007882 -0.051835 10.54452 13.17544 10.86009 0.278941 0.186862 -0.142700 10.44133 11.40297 10.76395 0.138900 -0.224169 -0.281873 8.40074 13.50889 13.89882 -0.211620 0.128706 0.219025 9.37266 14.40682 12.70884 0.009397 0.273538 -0.042198 10.17698 13.38382 13.92465 0.001705 0.258310 0.059167 3.02768 2.56358 16.53110 0.550871 -2.370982 1.942861 3.50185 1.55349 14.30106 -0.965553 -0.765675 -0.250560 18.28840 17.42577 14.63788 -1.013554 1.109223 -0.624069 17.63297 0.37625 16.65022 0.004113 -3.432932 -1.667338 14.67727 3.70879 1.02139 0.232730 0.055914 -0.053082 16.57014 2.09238 0.93455 -0.595015 0.852577 -0.245176 0.31741 4.67080 16.48862 -3.807727 2.794556 1.899021 16.82703 6.32592 16.63053 1.102801 -1.406395 0.544368 16.83522 1.17479 8.68618 0.551403 1.728368 -1.530204 14.81193 5.84883 18.04139 0.074359 -0.371687 0.523995 15.89772 4.06935 9.12791 5.185700 -5.285059 -5.252060 17.49544 0.24335 5.83405 5.968797 12.228705 1.618152 16.86868 4.54159 2.36737 2.497459 0.360891 2.897476 6.31446 17.54081 18.26287 -3.797292 -0.035488 1.409712 1.92605 12.19492 17.96666 1.837192 8.283427 -3.183472 1.44864 16.75069 15.30236 4.393508 -8.400813 7.081852 14.04887 11.57713 7.21253 1.944065 7.844826 1.389860 14.91661 16.56767 8.76183 -2.976502 -8.610715 -3.316409 15.61715 16.93811 3.07626 -7.358939 -2.472307 -0.198237 12.28920 7.00981 5.96441 -2.425122 0.134761 -1.230623 6.26626 10.30757 6.33635 8.218990 1.245078 -1.157552 11.00412 12.46613 5.53822 -7.486391 -5.582672 3.979766 3.02086 3.31715 8.47378 4.748572 -4.130246 5.479544 6.47922 0.13260 10.87614 -5.851034 6.074420 -1.300534 4.40274 2.97447 15.20385 8.524799 -11.370761 -7.834765 13.22079 1.43061 13.36003 0.123350 -0.880347 3.075946 0.31999 1.05429 17.61743 5.990906 -8.783438 8.708817 17.40454 5.18007 14.34654 0.675352 -7.294551 3.827912 8.55595 0.71499 17.34701 4.982917 9.283508 6.371077 11.98351 4.72821 17.25781 -3.385186 -7.049146 0.196842 15.44216 0.05751 17.80645 -4.459273 -2.239357 2.990573 18.11208 9.58101 15.99242 -2.917987 -0.646118 0.718594 13.76629 4.49105 14.50042 4.230482 6.684857 -2.904892 16.28214 7.53584 11.02676 -3.015075 -3.585300 7.158610 17.09509 17.57345 3.52052 7.042365 -1.880780 7.636852 17.86798 15.86546 8.46777 0.206966 1.035082 -7.556532 2.90843 12.35331 5.46408 -2.519363 0.303840 -1.227621 13.10085 9.26062 1.91713 1.701208 2.010164 1.462763 12.13593 14.59539 6.18481 -2.448065 -2.237882 -7.250242 9.95513 13.97354 1.41005 4.182753 -0.759800 6.974394 12.09778 3.36663 10.24027 -5.004949 8.566540 4.626493 7.13036 5.11411 10.29722 7.789468 -1.894424 1.889966 9.12172 7.18950 15.15329 1.929019 1.173581 -4.003333 4.30441 13.35085 9.34737 0.943995 1.699300 1.932677 3.48355 1.38362 11.88665 -7.377808 -10.553780 1.751965 1.03831 15.38532 13.64006 5.830877 4.612943 -6.500820 1.25888 14.31831 16.44936 1.148126 0.539688 0.843828 16.73069 1.84464 7.85870 2.025616 4.687898 -2.103278 8.43618 11.78531 5.78248 0.925165 -1.112122 0.077713 14.41961 13.95002 8.44098 0.350173 0.381082 -1.576416 0.26214 3.36902 15.93609 -0.281688 0.587174 -10.965032 4.79307 1.46667 9.29420 0.579313 1.151009 1.179213 14.95171 5.69044 12.43297 0.196186 0.878773 1.218417 9.91488 3.00959 17.25486 0.774163 -1.178997 -1.360214 10.82135 14.71511 3.85160 1.013935 -0.435804 -0.947835 17.14728 17.01074 6.14490 0.961422 -9.325285 1.463423 2.24160 17.75272 13.18651 0.228962 -0.330992 -1.487525 9.54906 4.03240 9.85109 0.246392 1.191503 1.082841 12.02846 12.35732 14.37326 3.575200 2.311973 1.953968 13.47415 12.48799 16.32787 -1.287146 1.739166 -3.382942 13.31439 14.37744 14.80733 -0.668682 -3.701531 0.951645 15.60185 10.24569 13.38865 -3.668229 1.549505 2.156369 14.55706 10.40837 15.57021 -3.675297 -0.011805 -5.931470 13.17493 10.30099 13.59955 3.408338 0.061967 1.881929 3.95257 17.82826 3.27169 0.649640 -4.063023 -0.031156 5.02622 15.81252 2.44919 -2.964363 2.770272 6.110849 3.67169 15.71261 4.45724 1.569414 3.375936 -2.700838 7.25135 17.01974 2.49357 -3.897839 0.039208 1.870449 6.09787 0.68159 3.36774 -6.309984 -14.819347 -4.586465 7.96815 18.01821 4.58372 -10.376221 -2.946424 6.171963 4.04870 8.34613 18.22175 3.504572 -1.476620 0.967704 5.22663 6.57164 1.12367 8.714196 14.041787 5.897052 6.48127 8.28303 18.28228 -3.765646 -1.969556 1.085406 4.18544 8.38474 15.60816 3.548920 -1.724620 -0.346527 6.59615 8.46776 15.93804 -3.586394 -1.526391 -1.852009 5.59704 6.77677 14.47993 -0.347993 2.501647 2.916768 13.75378 4.17624 6.68353 -4.585258 -2.580772 -1.615058 12.06040 2.62796 5.93176 8.786258 3.366900 4.470410 11.54601 4.24283 7.68272 6.927843 3.044155 1.014897 11.11122 0.87305 7.59656 4.651412 -4.663239 6.169307 12.35652 0.39670 9.62314 -2.122141 2.212393 -2.150557 10.88823 2.35434 9.50141 -2.257342 -13.654167 3.799846 6.47810 1.37473 4.70130 6.409008 12.364876 12.198265 7.11133 3.66603 4.17193 0.507060 -3.016820 -0.787359 7.38728 1.93058 2.50629 11.632331 6.272991 6.707038 9.67473 2.85919 2.23259 -17.358108 13.126400 -4.267545 9.71349 4.27379 4.20322 -10.140858 6.964185 -1.281915 11.29709 2.39362 4.06910 12.838166 -22.387514 14.291140 2.32554 4.20978 17.66568 3.432539 -8.617850 10.188674 1.47410 3.76017 1.58378 -3.681452 -25.728251 -12.961606 3.01752 2.21459 0.56292 -8.327871 -1.819035 3.141120 18.17108 1.94704 2.05509 0.227197 -3.079918 -0.223916 17.43700 0.51139 0.23646 -6.871647 -2.549432 9.189915 1.41796 0.36153 1.05367 -2.308130 0.961461 0.929188 ----------------------------------------------------------------------------------- total drift: 0.114696 0.105282 0.023475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3250.1814095500 eV energy without entropy= -3250.0815225718 energy(sigma->0) = -3250.14811389 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1287758E+04 (-0.8442218E+04) number of electron 1801.9999913 magnetization augmentation part 103.0355448 magnetization free energy = -0.196242385472E+04 energy without entropy= -0.196243435199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1093077E+04 (-0.1065452E+04) number of electron 1801.9999883 magnetization augmentation part 114.0022104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 0.7185 free energy = -0.305550123143E+04 energy without entropy= -0.305557162392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.5984797E+02 (-0.7897614E+02) number of electron 1801.9999906 magnetization augmentation part 111.6573433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 0.8810 0.8810 free energy = -0.299565325771E+04 energy without entropy= -0.299564055021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2381750E+02 (-0.2541365E+02) number of electron 1801.9999884 magnetization augmentation part 108.2983535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 1.0886 1.0886 0.5431 free energy = -0.297183575698E+04 energy without entropy= -0.297175504776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) : 0.5769680E+01 (-0.6414684E+01) number of electron 1801.9999875 magnetization augmentation part 107.0223756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 1.1519 1.1519 0.4877 0.4877 free energy = -0.296606607692E+04 energy without entropy= -0.296603740649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2352880E+01 (-0.4373049E+01) number of electron 1801.9999887 magnetization augmentation part 107.1727637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 1.3282 1.3282 0.6916 0.6916 0.3240 free energy = -0.296371319686E+04 energy without entropy= -0.296364959095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1632821E+01 (-0.5318199E+00) number of electron 1801.9999888 magnetization augmentation part 106.9797374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 1.5398 1.5398 0.8458 0.8458 0.4087 0.4087 free energy = -0.296208037554E+04 energy without entropy= -0.296213806593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 3064 total energy-change (2. order) :-0.2128982E-01 (-0.3318716E+01) number of electron 1801.9999872 magnetization augmentation part 106.3290538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 1.6401 1.6401 0.8304 0.8304 0.5355 0.3466 0.3466 free energy = -0.296210166536E+04 energy without entropy= -0.296194203392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9876762E+00 (-0.1982300E+00) number of electron 1801.9999891 magnetization augmentation part 106.6197049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 1.8220 1.5455 0.9267 0.9267 0.5519 0.4855 0.3424 0.3424 free energy = -0.296111398915E+04 energy without entropy= -0.296101746157E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) :-0.1819679E+00 (-0.4172164E+00) number of electron 1801.9999876 magnetization augmentation part 106.2426357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8700 1.8664 1.6262 0.9626 0.9626 0.6808 0.6808 0.3925 0.3925 0.2659 free energy = -0.296129595709E+04 energy without entropy= -0.296122632899E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.5498754E+00 (-0.2314270E+00) number of electron 1801.9999889 magnetization augmentation part 106.4816990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 2.0617 1.5591 1.0397 1.0397 0.7264 0.7264 0.5483 0.3688 0.3688 0.2404 free energy = -0.296074608165E+04 energy without entropy= -0.296060203991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.2417589E-01 (-0.3715584E-01) number of electron 1801.9999889 magnetization augmentation part 106.4531787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 2.2069 1.6153 1.0863 1.0863 0.7753 0.7753 0.6782 0.3962 0.3962 0.4259 0.2500 free energy = -0.296077025753E+04 energy without entropy= -0.296064252822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 13) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.3072998E-01 (-0.1492255E-01) number of electron 1801.9999889 magnetization augmentation part 106.4722007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 2.3578 1.6832 1.2105 1.2105 0.9095 0.9095 0.7053 0.7053 0.3807 0.3807 0.3979 0.2465 free energy = -0.296073952755E+04 energy without entropy= -0.296060399326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 14) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.1327208E-01 (-0.5627170E-02) number of electron 1801.9999889 magnetization augmentation part 106.4663885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.4793 1.7931 1.2689 1.1536 0.9626 0.9626 0.7092 0.7092 0.5056 0.3795 0.3795 0.3794 0.2469 free energy = -0.296072625548E+04 energy without entropy= -0.296059881537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 15) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2323269E-02 (-0.3163094E-02) number of electron 1801.9999889 magnetization augmentation part 106.4523772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 2.7104 1.9841 1.3477 1.0680 1.0680 0.7642 0.7642 0.7770 0.7770 0.3821 0.3821 0.3931 0.2466 0.2920 free energy = -0.296072393221E+04 energy without entropy= -0.296059299219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 16) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1653325E-02 (-0.1035611E-02) number of electron 1801.9999889 magnetization augmentation part 106.4664948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 2.8706 2.0742 1.5115 1.1485 1.1485 0.8868 0.8868 0.7656 0.7048 0.7048 0.3810 0.3810 0.3934 0.2469 0.2866 free energy = -0.296072227888E+04 energy without entropy= -0.296060026229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 17) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.9229975E-03 (-0.5761081E-03) number of electron 1801.9999889 magnetization augmentation part 106.4627851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 3.0813 2.2200 1.7009 1.1692 1.1692 1.0047 1.0047 0.7389 0.7389 0.6525 0.6525 0.3809 0.3809 0.3934 0.2469 0.2840 free energy = -0.296072320188E+04 energy without entropy= -0.296060116139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 18) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1756248E-02 (-0.2093578E-03) number of electron 1801.9999889 magnetization augmentation part 106.4665173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 3.2670 2.4015 1.5332 1.5332 1.0582 1.0582 1.0137 0.8131 0.8131 0.6910 0.6910 0.5620 0.3809 0.3809 0.3937 0.2469 0.2837 free energy = -0.296072495813E+04 energy without entropy= -0.296060780721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 19) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.1410925E-02 (-0.1161064E-03) number of electron 1801.9999889 magnetization augmentation part 106.4651695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 3.6020 2.4955 1.7724 1.4233 1.1373 1.1373 0.9687 0.8566 0.8566 0.7057 0.7057 0.6613 0.3810 0.3810 0.4786 0.3939 0.2469 0.2837 free energy = -0.296072636905E+04 energy without entropy= -0.296060983102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 20) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.1228365E-02 (-0.1276818E-03) number of electron 1801.9999889 magnetization augmentation part 106.4575783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 3.7703 2.4267 1.7690 1.7690 1.1133 1.1133 1.0708 0.8810 0.8810 0.7205 0.7205 0.6947 0.5708 0.3809 0.3809 0.3932 0.2469 0.2839 0.3463 free energy = -0.296072759742E+04 energy without entropy= -0.296060865525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 21) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.3742350E-03 (-0.6229085E-04) number of electron 1801.9999889 magnetization augmentation part 106.4614931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0609 4.1167 2.4933 1.9320 1.9320 1.0933 1.0933 1.0614 0.9354 0.9354 0.7255 0.7255 0.8265 0.7768 0.5581 0.3809 0.3809 0.3935 0.2469 0.2838 0.3268 free energy = -0.296072797165E+04 energy without entropy= -0.296061144637E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 22) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6883344E-03 (-0.1207312E-04) number of electron 1801.9999889 magnetization augmentation part 106.4612319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1004 4.3282 2.8045 2.1415 1.8114 1.2967 1.2967 1.1139 1.1139 0.8858 0.8858 0.7246 0.7246 0.7039 0.7039 0.5619 0.3809 0.3809 0.3934 0.2469 0.2838 0.3242 free energy = -0.296072865999E+04 energy without entropy= -0.296061246195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 23) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.3734717E-03 (-0.1055885E-04) number of electron 1801.9999889 magnetization augmentation part 106.4620528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 4.7751 2.9126 2.2779 1.7807 1.4658 1.2637 1.0666 1.0666 0.9355 0.9355 0.7606 0.7606 0.7344 0.7344 0.6806 0.5511 0.3809 0.3809 0.3934 0.2469 0.2838 0.3241 free energy = -0.296072903346E+04 energy without entropy= -0.296061341937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 24) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.1629330E-03 (-0.6300678E-05) number of electron 1801.9999889 magnetization augmentation part 106.4623163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 5.1141 3.1732 2.3667 1.7489 1.7489 1.1201 1.1201 1.0959 1.0332 1.0332 0.8235 0.8235 0.7105 0.7105 0.6560 0.6560 0.5581 0.3809 0.3809 0.3934 0.2469 0.2838 0.3241 free energy = -0.296072919639E+04 energy without entropy= -0.296061389584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 25) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8600847E-04 (-0.1504341E-05) number of electron 1801.9999889 magnetization augmentation part 106.4619396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 5.8888 3.5092 2.4047 1.9634 1.9634 1.2039 1.2039 1.0542 1.0542 0.9846 0.8931 0.8931 0.7295 0.7295 0.7324 0.7324 0.6168 0.5553 0.3809 0.3809 0.3934 0.2469 0.2838 0.3240 free energy = -0.296072928240E+04 energy without entropy= -0.296061387487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 26) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4892319E-04 (-0.9286515E-06) number of electron 1801.9999889 magnetization augmentation part 106.4619562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 6.4704 3.5367 2.5088 2.1953 1.7652 1.2979 1.2979 1.0831 1.0831 0.9645 0.9645 0.8711 0.8203 0.8203 0.7170 0.7170 0.6675 0.6157 0.5525 0.3809 0.3809 0.3934 0.2469 0.2838 0.3240 free energy = -0.296072933132E+04 energy without entropy= -0.296061412506E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 27) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1343241E-04 (-0.7734793E-06) number of electron 1801.9999889 magnetization augmentation part 106.4620539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 6.7480 3.6710 2.6173 2.3085 1.5964 1.5964 1.1357 1.1357 1.1466 0.9880 0.9880 0.8575 0.8575 0.7203 0.7203 0.7543 0.7031 0.3809 0.3809 0.5819 0.5819 0.5322 0.3934 0.2469 0.2838 0.3240 free energy = -0.296072934476E+04 energy without entropy= -0.296061420866E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 28) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.8760966E-05 (-0.2279573E-06) number of electron 1801.9999889 magnetization augmentation part 106.4620539 magnetization free energy = -0.296072935352E+04 energy without entropy= -0.296061435640E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2519 2 -54.0129 3 -54.4381 4 -54.4641 5 -56.1634 6 -54.3711 7 -56.1888 8 -56.0068 9 -57.2160 10 -54.1236 11 -54.1828 12 -54.3434 13 -54.2083 14 -54.9457 15 -54.7830 16 -54.6826 17 -54.4206 18 -54.7159 19 -54.1162 20 -53.6283 21 -55.8807 22 -55.9082 23 -54.5001 24 -54.5667 25 -54.3991 26 -54.4706 27 -54.3853 28 -53.6935 29 -53.5768 30 -59.7958 31 -59.3730 32 -54.8733 33 -53.8213 34 -53.8608 35 -53.6042 36 -53.8158 37 -54.2343 38 -55.2505 39 -54.4583 40 -54.2209 41 -54.1014 42 -54.1899 43 -54.1405 44 -55.2685 45 -60.4358 46 -60.3702 47 -54.6550 48 -54.5865 49 -54.4748 50 -54.7227 51 -56.0814 52 -54.4909 53 -58.9203 54 -58.4564 55 -56.0402 56 -53.7052 57 -54.1797 58 -55.0545 59 -57.6106 60 -55.2010 61 -55.6428 62 -55.8688 63 -54.9653 64 -54.3893 65 -56.0449 66 -53.9332 67 -55.8921 68 -55.9318 69 -54.3482 70 -54.4958 71 -54.4396 72 -54.5683 73 -54.4360 74 -55.2335 75 -53.8847 76 -57.9435 77 -60.0528 78 -54.8041 79 -53.6679 80 -53.4935 81 -53.7743 82 -53.7225 83 -53.9436 84 -54.4199 85 -53.9505 86 -53.6859 87 -53.6696 88 -53.6960 89 -53.7213 90 -54.6496 91 -60.4151 92 -59.9135 93 -54.8677 94 -54.6252 95 -54.9089 96 -54.7540 97 -57.0367 98 -54.9017 99 -59.7498 100 -60.4336 101 -56.4443 102 -53.2661 103 -53.7374 104 -53.1573 105 -53.4516 106 -53.5024 107 -54.1758 108 -54.0147 109 -53.5981 110 -53.8659 111 -54.0454 112 -54.0631 113 -55.5470 114 -55.8131 115 -54.2862 116 -54.3992 117 -54.2216 118 -54.6631 119 -54.8328 120 -53.3295 121 -53.0460 122 -59.3215 123 -56.1792 124 -55.6779 125 -54.7452 126 -54.7831 127 -54.6961 128 -54.6881 129 -55.3445 130 -55.9802 131 -54.5613 132 -54.0176 133 -54.0133 134 -54.0552 135 -53.7370 136 -55.0729 137 -60.7349 138 -60.5148 139 -54.7669 140 -54.4233 141 -54.3127 142 -54.6259 143 -55.8809 144 -54.1127 145 -56.6047 146 -59.1137 147 -55.7156 148 -53.9756 149 -54.0265 150 -54.2330 151 -54.0951 152 -54.3040 153 -54.4682 154 -54.2119 155 -53.9970 156 -54.3200 157 -53.9962 158 -54.2118 159 -55.7853 160 -56.0834 161 -54.4972 162 -54.4922 163 -54.5717 164 -54.5194 165 -54.3328 166 -53.4538 167 -53.3342 168 -60.3823 169 -58.5878 170 -54.3674 171 -53.3682 172 -53.7557 173 -53.2738 174 -54.0717 175 -53.6914 176 -55.4956 177 -54.6790 178 -54.2570 179 -53.9349 180 -54.3740 181 -54.8332 182 -55.2524 183 -60.1633 184 -60.9327 185 -54.5790 186 -54.6202 187 -54.5427 188 -54.4195 189 -56.0248 190 -54.4270 191 -58.8331 192 -57.6170 193 -55.6461 194 -54.1615 195 -54.0593 196 -54.0939 197 -53.9999 198 -54.1624 199 -54.3475 200 -54.3530 201 -54.2729 202 -54.3910 203 -54.1807 204 -54.3217 205 -55.8626 206 -56.1471 207 -54.4371 208 -54.5264 209 -54.5632 210 -54.7752 211 -54.8009 212 -53.0920 213 -53.4065 214 -59.7242 215 -59.8120 216 -55.3340 217 -54.3585 218 -54.3171 219 -54.3050 220 -55.2056 221 -55.8130 222 -55.2064 223 -54.1894 224 -53.3976 225 -53.7712 226 -54.4140 227 -53.9631 228 -55.0698 229 -56.4386 230 -59.7784 231 -54.8275 232 -54.7921 233 -54.7323 234 -54.7069 235 -56.2415 236 -54.7712 237 -56.6214 238 -59.9256 239 -55.7561 240 -54.0885 241 -54.0852 242 -54.2475 243 -54.1056 244 -54.2566 245 -54.4872 246 -54.3265 247 -54.1809 248 -54.1846 249 -54.0932 250 -54.1973 251 -55.6364 252 -56.0488 253 -54.3773 254 -54.4002 255 -54.7204 256 -54.8439 257 -54.6139 258 -53.5694 259 -53.5957 260 -60.1526 261 -58.3148 262 -55.0624 263 -54.2614 264 -54.5558 265 -57.5811 266 -57.5998 267 -55.0338 268 -58.4830 269 -55.0298 270 -53.6262 271 -53.9619 272 -53.6267 273 -53.6137 274 -53.9096 275 -61.4435 276 -63.0223 277 -37.4081 278 -38.2553 279 -37.4429 280 -42.0966 281 -41.8993 282 -45.1924 283 -41.7255 284 -37.5853 285 -37.1318 286 -37.8839 287 -37.8889 288 -37.6067 289 -37.1384 290 -37.7564 291 -36.5138 292 -36.3174 293 -37.4557 294 -41.2457 295 -36.7554 296 -36.7466 297 -37.0589 298 -36.9660 299 -37.1950 300 -37.1459 301 -37.3556 302 -37.5828 303 -37.4405 304 -37.4377 305 -37.4962 306 -38.0746 307 -37.8958 308 -37.8005 309 -38.2154 310 -38.9386 311 -77.0002 312 -39.7639 313 -36.7933 314 -38.6621 315 -37.3342 316 -37.6281 317 -37.4003 318 -38.1458 319 -44.0104 320 -39.4388 321 -40.3493 322 -40.0435 323 -37.0646 324 -38.3477 325 -37.4307 326 -37.6754 327 -37.3319 328 -37.3104 329 -37.3023 330 -37.2842 331 -37.3626 332 -37.6246 333 -37.6588 334 -39.1270 335 -38.1360 336 -37.3932 337 -37.2546 338 -37.5245 339 -36.6820 340 -37.4097 341 -36.9789 342 -37.1454 343 -37.6382 344 -37.4873 345 -37.6686 346 -38.2147 347 -36.5746 348 -36.7589 349 -36.5026 350 -35.8363 351 -38.4229 352 -36.8796 353 -37.7917 354 -37.9184 355 -38.3508 356 -38.2137 357 -37.2170 358 -37.5086 359 -37.6512 360 -36.7800 361 -37.6546 362 -37.6999 363 -37.4661 364 -37.1718 365 -37.3915 366 -37.2045 367 -36.9389 368 -37.9969 369 -37.3782 370 -37.6858 371 -37.8695 372 -37.9801 373 -37.6810 374 -38.0637 375 -37.1962 376 -37.2720 377 -37.1759 378 -37.4246 379 -36.9496 380 -37.0185 381 -38.4474 382 -37.6906 383 -38.0034 384 -37.9403 385 -37.5017 386 -37.5158 387 -38.5481 388 -37.7550 389 -37.5758 390 -37.6204 391 -37.5791 392 -37.1302 393 -37.5392 394 -37.8644 395 -37.3534 396 -37.9663 397 -37.4913 398 -37.5278 399 -37.8915 400 -37.8735 401 -37.7792 402 -38.0235 403 -36.3091 404 -37.3698 405 -37.1518 406 -37.4604 407 -37.4720 408 -37.0893 409 -38.8160 410 -37.6608 411 -37.7521 412 -38.4624 413 -37.0325 414 -37.7939 415 -37.9069 416 -37.4732 417 -37.5160 418 -38.3521 419 -37.6755 420 -37.1881 421 -37.9595 422 -37.6925 423 -37.2492 424 -37.4220 425 -37.1211 426 -37.1541 427 -37.5623 428 -38.3643 429 -37.1359 430 -37.8829 431 -36.8177 432 -36.8054 433 -36.7111 434 -36.7354 435 -36.7853 436 -36.9363 437 -38.2941 438 -38.0833 439 -38.8985 440 -35.9953 441 -37.3977 442 -36.8769 443 -37.5741 444 -37.5046 445 -38.2511 446 -37.3283 447 -75.6600 448 -74.1131 449 -79.9294 450 -76.8574 451 -80.1664 452 -80.3462 453 -79.6089 454 -78.7773 455 -77.6898 456 -76.9888 457 -80.9766 458 -78.3437 459 -80.5705 460 -81.2582 461 -79.7840 462 -77.2050 463 -75.6346 464 -79.5113 465 -76.0018 466 -79.8760 467 -77.1952 468 -77.7908 469 -79.3419 470 -81.3054 471 -79.7751 472 -77.6479 473 -77.2093 474 -77.6074 475 -80.7295 476 -80.4847 477 -75.9051 478 -80.7535 479 -77.4539 480 -76.9815 481 -78.6180 482 -80.9583 483 -68.5517 484 -69.4307 485 -68.6111 486 -69.0805 487 -69.7571 488 -68.2796 489 -68.1240 490 -68.9082 491 -69.0949 492 -68.6057 493 -68.6668 494 -69.0821 495 -83.0317 496 -82.8610 497 -82.6166 498 -82.8452 499 -83.1545 500 -82.7301 501 -82.1543 502 -83.3670 503 -82.1936 504 -83.4526 505 -84.4625 506 -80.7212 507 -83.2386 508 -79.5399 509 -83.8879 510 -83.2237 511 -83.0911 512 -82.9654 513 -83.3451 514 -84.5341 515 -81.7667 516 -83.2020 517 -82.6875 518 -80.3662 519 -81.5748 520 -82.8686 521 -83.6295 522 -78.0828 523 -78.1739 524 -89.5869 525 -83.7849 526 -93.4672 527 -82.1081 528 -83.4440 529 -76.7939 530 -82.8313 E-fermi : 1.2981 XC(G=0): -7.1142 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -45.5345 2.00000 2 -39.9348 2.00000 3 -33.2923 2.00000 4 -32.5834 2.00000 5 -31.7446 2.00000 6 -31.3782 2.00000 7 -31.3217 2.00000 8 -31.0769 2.00000 9 -31.0462 2.00000 10 -30.5481 2.00000 11 -30.4643 2.00000 12 -30.4368 2.00000 13 -30.2870 2.00000 14 -29.5497 2.00000 15 -28.9104 2.00000 16 -28.8850 2.00000 17 -28.8523 2.00000 18 -28.7635 2.00000 19 -28.7222 2.00000 20 -28.6860 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10.17706 13.39628 13.92751 -0.304298 0.086983 -0.283108 3.05425 2.44920 16.62483 0.200071 -1.988922 -0.969103 3.45527 1.51655 14.28897 -1.971315 -1.078953 0.556192 18.23950 17.47928 14.60777 -0.825449 -3.253410 -2.841317 17.63317 0.21064 16.56979 4.238802 -0.015323 -2.400312 14.68850 3.71149 1.01883 0.142944 0.115230 -0.189651 16.54143 2.13352 0.92272 -0.934340 -0.503300 0.459854 0.13371 4.80562 16.58023 -2.503487 -1.298778 2.632308 16.88023 6.25807 16.65679 0.145437 -1.089011 0.769120 16.86182 1.25817 8.61235 0.127732 3.188090 -2.856978 14.81551 5.83089 18.06667 0.369377 -0.482067 0.470717 16.14790 3.81439 8.87453 -0.626268 6.569915 14.035290 17.78339 0.83330 5.91212 3.416496 -2.616592 0.671048 16.98917 4.55900 2.50715 -24.604835 0.881167 3.364514 6.13127 17.53909 0.02366 1.594716 -2.263395 -0.595072 2.01468 12.59454 17.81308 -9.744980 -90.662215 32.039820 1.66059 16.34541 15.64401 -33.668740 84.768155 -74.309680 14.14266 11.95558 7.27958 -11.468471 -65.543606 3.233772 14.77301 16.15227 8.60184 2.535473 47.645807 41.038291 15.26213 16.81884 3.06669 2.258346 -0.752152 -0.721745 12.17220 7.01631 5.90504 1.723453 0.378226 -0.273506 6.66276 10.36764 6.28051 -113.712028 -13.160785 17.079092 10.64295 12.19680 5.73022 42.069230 38.950216 -0.726838 3.24995 3.11789 8.73813 -56.734191 38.957886 -79.687255 6.19695 0.42565 10.81340 86.475728 -97.354153 37.313280 4.81400 2.42592 14.82588 -31.413880 24.629063 -16.518376 13.22674 1.38814 13.50842 0.603708 0.700194 -0.485739 0.60901 0.63055 18.03757 -5.321632 5.132808 -14.110072 17.43712 4.82816 14.53121 -4.171532 97.818579 -42.087949 8.79634 1.16285 17.65437 -10.162588 -4.609464 5.443479 11.82020 4.38814 17.26730 29.405630 76.125920 3.365504 15.22704 -0.05053 17.95073 1.695588 -0.372642 -2.785460 17.97131 9.54984 16.02709 2.169277 0.385138 0.202099 13.97038 4.81354 14.36028 -46.204377 -51.701136 33.874415 16.13669 7.36288 11.37211 40.976787 55.246380 -113.075041 17.43483 17.48272 3.88894 -11.834650 48.716287 -46.532466 17.87796 15.91539 8.10322 -0.460135 -5.161522 61.004636 2.78689 12.36797 5.40486 0.733216 -0.076221 0.766886 13.18292 9.35760 1.98770 -0.556825 -0.703572 -1.134407 12.01783 14.48743 5.83504 24.656129 31.423179 88.685010 10.15692 13.93688 1.74651 -49.956547 14.222443 -76.152358 11.85632 3.77990 10.46347 7.691119 -2.337365 -4.996256 7.50615 5.02271 10.38839 -100.054044 19.170844 -27.450384 9.21478 7.24611 14.96016 0.841852 -0.363128 2.490952 4.34996 13.43283 9.44061 -0.091255 -0.891511 -0.747557 3.12763 0.87448 11.97117 6.572278 75.700359 -7.148075 1.31960 15.60786 13.32645 -71.251725 -75.486100 51.400854 1.31427 14.34434 16.49006 -4.683777 -3.083206 -1.904668 16.82842 2.07080 7.75723 2.591919 -7.382806 4.347595 8.48081 11.73166 5.78623 -3.438053 4.716598 -0.960060 14.43650 13.96841 8.36493 -0.711502 -2.771180 4.140965 0.24855 3.39735 15.40710 3.417004 -3.023773 1.295680 4.82101 1.52220 9.35109 1.527676 -2.727235 -4.527546 14.96117 5.73284 12.49175 -1.594849 -3.140904 -2.761257 9.95222 2.95271 17.18924 -0.221457 3.989932 -1.497467 10.87027 14.69409 3.80587 -1.419319 5.428863 1.183680 17.19366 16.56086 6.21550 -7.582822 9.493310 -0.969220 2.25264 17.73676 13.11475 -2.412121 0.043299 4.517137 9.56095 4.08988 9.90333 -1.069219 -2.024424 -4.160830 12.20094 12.46886 14.46753 -4.872777 -1.684472 -1.634876 13.41206 12.57190 16.16467 0.023287 -0.991195 4.848288 13.28213 14.19887 14.85324 -0.380091 4.452073 0.289472 15.42489 10.32044 13.49268 4.269427 -2.566049 -2.915068 14.37975 10.40780 15.28406 0.804586 -3.053163 9.278963 13.33936 10.30397 13.69034 -6.353040 -2.754230 -4.444909 3.98391 17.63225 3.27019 -5.714954 3.706491 -1.465788 4.88322 15.94617 2.74400 3.754178 -8.665819 -13.363469 3.74740 15.87547 4.32695 -5.968494 -3.104636 4.400584 7.06331 17.02164 2.58380 5.009331 -4.838715 -5.153905 5.79346 -0.03334 3.14647 -8.681851 15.207158 -3.571050 7.46757 17.87607 4.88147 2.723615 3.341538 -2.522554 4.21777 8.27490 18.26844 -2.716040 2.581213 0.406374 5.64703 7.24906 1.40816 -3.510705 -3.209750 1.865677 6.29961 8.18802 0.02742 13.095278 10.668527 -4.609920 4.35665 8.30154 15.59144 -4.660538 3.650593 -1.216066 6.42314 8.39412 15.84869 3.433558 3.431957 -0.196765 5.58025 6.89746 14.62064 0.661689 -1.775511 -4.541076 13.53258 4.05173 6.60561 12.567866 11.267265 -2.661320 12.48427 2.79039 6.14743 -10.117722 -11.200361 -13.326526 11.88023 4.38968 7.73168 0.230032 0.890618 0.981683 11.33562 0.64809 7.89418 -3.902586 -4.180727 -8.202976 12.25415 0.50343 9.51939 7.509326 -7.999368 7.402727 10.77933 1.69563 9.68472 -1.208467 1.647415 -0.386728 6.78729 1.97125 5.28978 -9.295134 -6.731597 -3.283150 7.13579 3.52049 4.13394 -3.363684 8.501453 -1.036442 7.94846 2.23320 2.82986 -9.074903 -5.314211 -2.885772 8.83733 3.49245 2.02671 3.212965 3.973113 -2.253392 9.22426 4.60976 4.14138 -0.672376 -0.676436 -0.292867 11.91643 1.31359 4.75854 -174.448226 -8.362428 -12.571663 2.49113 3.79403 18.15721 8.656727 12.296870 -5.465344 1.29650 2.51897 0.95848 -26.864724 -21.098153 86.065441 2.61577 2.12683 0.71446 32.259643 -15.981386 -1.604251 18.18204 1.79845 2.04429 -0.152452 -0.482930 1.167565 17.10549 0.38840 0.67981 -0.326022 0.050610 2.196044 1.30661 0.40792 1.09849 9.826847 -6.801462 18.537426 ----------------------------------------------------------------------------------- total drift: 0.055234 0.014279 0.033287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2960.7293535166 eV energy without entropy= -2960.6143564029 energy(sigma->0) = -2960.69102115 d Force =-0.6270953E+03[-0.186E+04, 0.602E+03] d Energy =-0.2894521E+03-0.338E+03 d Force = 0.1547471E+04[-0.455E+04, 0.764E+04] d Ewald = 0.1418641E+04 0.129E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 289.452056 1 .order 627.095262 -602.116982 1856.307506 (g-gl).g = 0.602E+03 g.g = 0.602E+03 gl.gl = 0.000E+00 g(Force) = 0.602E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.44877 (harmonic = 0.24492) maximal distance =0.30940043 next E = -3415.803052 (d E =-165.62164) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 2392 total energy-change (2. order) :-0.1302673E+03 (-0.3696143E+04) number of electron 1802.0000006 magnetization augmentation part 96.4377410 magnetization free energy = -0.309099662951E+04 energy without entropy= -0.309087760025E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) :-0.3274337E+03 (-0.3889729E+03) number of electron 1802.0000020 magnetization augmentation part 104.3369092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 0.6539 free energy = -0.341843033662E+04 energy without entropy= -0.341835332871E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) : 0.2613352E+02 (-0.3615266E+02) number of electron 1802.0000019 magnetization augmentation part 102.7087313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 0.8111 0.8111 free energy = -0.339229682161E+04 energy without entropy= -0.339229459940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.1179165E+02 (-0.1093977E+02) number of electron 1802.0000004 magnetization augmentation part 100.7060174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 1.0532 1.0532 0.5238 free energy = -0.338050517320E+04 energy without entropy= -0.338049002867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.6958801E+00 (-0.5276764E+01) number of electron 1801.9999999 magnetization augmentation part 99.8165142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 1.1078 1.1078 0.5148 0.5148 free energy = -0.337980929314E+04 energy without entropy= -0.337969906695E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.1632813E+01 (-0.7803489E+00) number of electron 1802.0000005 magnetization augmentation part 99.9083353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 1.3449 1.3449 0.7166 0.7166 0.3776 free energy = -0.337817648022E+04 energy without entropy= -0.337815974136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.5716933E+00 (-0.3588058E+00) number of electron 1802.0000008 magnetization augmentation part 99.8492387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 2.0096 1.2444 0.8805 0.8805 0.4685 0.4685 free energy = -0.337760478689E+04 energy without entropy= -0.337764521102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 3184 total energy-change (2. order) : 0.9100140E-01 (-0.8588655E+00) number of electron 1802.0000004 magnetization augmentation part 99.8558860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 2.2955 1.1210 0.9011 0.9011 0.5292 0.5042 0.4090 free energy = -0.337751378549E+04 energy without entropy= -0.337750067266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2065239E+00 (-0.1823515E+00) number of electron 1802.0000005 magnetization augmentation part 99.7842240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 2.3348 1.1016 0.8814 0.8814 0.6181 0.4794 0.4202 0.4202 free energy = -0.337730726160E+04 energy without entropy= -0.337743451178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.4828115E-01 (-0.2807271E-01) number of electron 1802.0000006 magnetization augmentation part 99.7924268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 2.3036 1.1141 0.8993 0.8993 0.8093 0.8093 0.4736 0.4736 0.4070 free energy = -0.337725898044E+04 energy without entropy= -0.337736177499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1526053E-01 (-0.8392460E-02) number of electron 1802.0000006 magnetization augmentation part 99.7942926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 2.3033 1.3668 1.0948 1.0948 0.8743 0.8743 0.5216 0.4858 0.4858 0.4404 free energy = -0.337724371991E+04 energy without entropy= -0.337734286462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1358180E-02 (-0.4534784E-02) number of electron 1802.0000006 magnetization augmentation part 99.8021225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 2.4179 1.6703 1.2491 0.8715 0.8715 0.9403 0.7569 0.4949 0.4949 0.4679 0.4138 free energy = -0.337724236173E+04 energy without entropy= -0.337735088823E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1333603E-02 (-0.2822277E-02) number of electron 1802.0000007 magnetization augmentation part 99.7863536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 2.5207 1.8532 1.1620 0.9765 0.9765 0.8976 0.8976 0.6930 0.4772 0.4772 0.4689 0.4004 free energy = -0.337724369533E+04 energy without entropy= -0.337735452183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 14) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.1859444E-02 (-0.6955542E-03) number of electron 1802.0000006 magnetization augmentation part 99.7917389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9905 2.5701 1.8971 1.1959 1.1412 1.1412 0.8682 0.8682 0.6970 0.6970 0.4698 0.4698 0.4642 0.3971 free energy = -0.337724555477E+04 energy without entropy= -0.337735798646E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 15) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1664893E-02 (-0.1985798E-03) number of electron 1802.0000006 magnetization augmentation part 99.7908303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 2.5883 2.0467 1.3414 1.3414 1.0331 0.8749 0.8749 0.8219 0.8219 0.4942 0.4942 0.4643 0.4643 0.3947 free energy = -0.337724721967E+04 energy without entropy= -0.337735662814E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 16) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1602209E-02 (-0.7717070E-04) number of electron 1802.0000006 magnetization augmentation part 99.7922176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 2.6615 2.2161 1.4082 1.4082 0.9682 0.9682 0.8744 0.8744 0.9328 0.6213 0.5292 0.4632 0.4632 0.4523 0.3952 free energy = -0.337724882187E+04 energy without entropy= -0.337736058883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 17) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1336601E-02 (-0.3490670E-04) number of electron 1802.0000006 magnetization augmentation part 99.7927801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 2.5724 2.4693 1.5646 1.3684 1.1720 1.1720 0.8556 0.8556 0.7942 0.7942 0.6234 0.5263 0.4624 0.4624 0.3954 0.4466 free energy = -0.337725015848E+04 energy without entropy= -0.337736041687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 18) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1047246E-02 (-0.2206755E-04) number of electron 1802.0000006 magnetization augmentation part 99.7924432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 2.6207 2.6207 1.8918 1.2914 1.2914 1.1971 0.8701 0.8701 0.8653 0.8653 0.6449 0.6449 0.4646 0.4646 0.3952 0.4941 0.4491 free energy = -0.337725120572E+04 energy without entropy= -0.337736209703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 19) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.8270624E-03 (-0.1444815E-04) number of electron 1802.0000006 magnetization augmentation part 99.7918799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 3.4816 2.5572 2.0408 1.4154 1.2013 1.2013 1.0766 0.8596 0.8596 0.8794 0.8794 0.6047 0.6047 0.4634 0.4634 0.5041 0.3951 0.4450 free energy = -0.337725203278E+04 energy without entropy= -0.337736209623E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 20) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.5632876E-03 (-0.1011490E-04) number of electron 1802.0000006 magnetization augmentation part 99.7913859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 3.8413 2.6303 2.0661 1.6458 1.2421 1.2421 1.0797 0.8675 0.8675 0.9560 0.8136 0.8136 0.5786 0.5786 0.4632 0.4632 0.3951 0.4937 0.4441 free energy = -0.337725259607E+04 energy without entropy= -0.337736323399E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 21) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1870324E-03 (-0.3633633E-05) number of electron 1802.0000006 magnetization augmentation part 99.7915933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 4.4912 2.5113 2.0845 2.0845 1.2857 1.2857 1.1022 0.8729 0.8729 0.9360 0.9360 0.7743 0.7743 0.5778 0.5778 0.4631 0.4631 0.3951 0.4913 0.4442 free energy = -0.337725278310E+04 energy without entropy= -0.337736312946E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1216193E-03 (-0.1610736E-05) number of electron 1802.0000006 magnetization augmentation part 99.7919872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 4.9756 2.6118 2.2370 2.1065 1.2969 1.2969 1.3296 1.0664 0.8688 0.8688 0.9187 0.9187 0.7475 0.7475 0.5724 0.5724 0.4630 0.4630 0.3951 0.4902 0.4444 free energy = -0.337725290472E+04 energy without entropy= -0.337736327209E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 23) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7031228E-04 (-0.8525411E-06) number of electron 1802.0000006 magnetization augmentation part 99.7920554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 5.6097 2.6849 2.4765 1.8971 1.8971 1.2790 1.2790 1.0633 0.8735 0.8735 0.9280 0.9280 0.8032 0.7506 0.7506 0.5689 0.5689 0.4630 0.4630 0.3951 0.4895 0.4443 free energy = -0.337725297504E+04 energy without entropy= -0.337736329932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3079555E-04 (-0.3560698E-06) number of electron 1802.0000006 magnetization augmentation part 99.7920260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 6.3017 2.9723 2.5513 2.0077 2.0077 1.2851 1.2851 1.0473 0.9678 0.9678 0.8682 0.8682 0.9308 0.7920 0.7920 0.6996 0.5668 0.5668 0.4630 0.4630 0.3951 0.4893 0.4443 free energy = -0.337725300583E+04 energy without entropy= -0.337736339034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1474390E-04 (-0.2162680E-06) number of electron 1802.0000006 magnetization augmentation part 99.7919807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 6.5807 3.2565 2.5403 2.0300 2.0300 1.3142 1.3142 1.0706 1.0706 0.9909 0.9909 0.8691 0.8691 1.0034 0.7749 0.7749 0.6618 0.5661 0.5661 0.4630 0.4630 0.3951 0.4890 0.4444 free energy = -0.337725302058E+04 energy without entropy= -0.337736338927E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 26) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5821246E-05 (-0.9148182E-07) number of electron 1802.0000006 magnetization augmentation part 99.7919807 magnetization free energy = -0.337725302640E+04 energy without entropy= -0.337736339939E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6619 2 -54.6246 3 -54.6261 4 -54.4816 5 -55.9506 6 -54.4733 7 -56.5933 8 -56.8455 9 -56.1343 10 -53.9081 11 -54.0666 12 -54.0727 13 -54.2262 14 -54.1739 15 -54.2666 16 -54.1452 17 -54.0139 18 -53.7217 19 -54.3365 20 -53.4826 21 -55.0470 22 -56.1212 23 -54.8751 24 -54.8831 25 -54.8260 26 -55.1172 27 -55.0663 28 -53.3520 29 -53.1992 30 -57.4457 31 -57.5320 32 -55.4080 33 -54.0442 34 -54.1547 35 -53.9335 36 -54.0674 37 -54.7005 38 -56.2030 39 -54.9201 40 -54.5270 41 -54.3989 42 -54.4394 43 -54.3805 44 -55.6865 45 -60.7097 46 -60.6638 47 -55.0034 48 -55.0875 49 -54.7281 50 -54.8956 51 -55.9995 52 -54.7135 53 -57.6885 54 -57.4622 55 -55.2502 56 -53.4105 57 -53.4233 58 -53.7366 59 -53.9142 60 -53.9540 61 -55.1728 62 -54.3149 63 -54.9862 64 -53.4865 65 -53.9582 66 -53.8976 67 -55.5525 68 -56.1759 69 -54.7028 70 -54.8219 71 -54.7945 72 -55.1626 73 -54.9730 74 -55.5306 75 -53.4177 76 -57.4274 77 -57.4484 78 -55.4015 79 -54.1190 80 -53.9242 81 -54.0849 82 -54.0785 83 -54.5999 84 -55.7737 85 -54.6519 86 -54.2582 87 -54.2112 88 -54.2760 89 -54.2261 90 -55.4695 91 -60.7278 92 -60.3924 93 -55.5851 94 -54.5421 95 -54.6151 96 -54.4196 97 -56.3643 98 -54.5397 99 -57.1724 100 -57.4842 101 -55.5958 102 -53.7680 103 -54.2282 104 -53.8808 105 -53.8931 106 -54.0333 107 -54.2988 108 -54.2694 109 -53.9142 110 -54.1956 111 -54.3387 112 -54.4051 113 -55.7033 114 -55.8105 115 -54.3999 116 -54.5230 117 -54.2300 118 -54.7451 119 -54.9919 120 -53.4522 121 -52.9196 122 -56.6447 123 -56.9593 124 -55.8332 125 -54.6730 126 -54.3567 127 -54.8259 128 -54.6302 129 -55.5207 130 -56.5130 131 -54.9456 132 -54.2081 133 -54.2859 134 -54.4591 135 -54.3978 136 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-53.3112 214 -57.3436 215 -57.4831 216 -55.2912 217 -54.3568 218 -54.1616 219 -54.3217 220 -55.0478 221 -56.4733 222 -56.1734 223 -54.6808 224 -54.0416 225 -54.1697 226 -54.3573 227 -54.3946 228 -55.5755 229 -58.2857 230 -60.8346 231 -55.0546 232 -54.9491 233 -54.6490 234 -54.8217 235 -56.1419 236 -54.7082 237 -56.9956 238 -57.3724 239 -55.5674 240 -54.0829 241 -54.0265 242 -54.2027 243 -54.0340 244 -54.1915 245 -54.3804 246 -54.2568 247 -54.1532 248 -54.2014 249 -54.0412 250 -54.1603 251 -55.5068 252 -56.0936 253 -54.6069 254 -54.6076 255 -54.8873 256 -55.1751 257 -55.0076 258 -53.4932 259 -53.5147 260 -57.5703 261 -57.3712 262 -55.6311 263 -54.6070 264 -54.9029 265 -54.4354 266 -54.8808 267 -56.2245 268 -57.0960 269 -55.0384 270 -53.8406 271 -53.8593 272 -53.6986 273 -53.5018 274 -53.9326 275 -59.4111 276 -61.2106 277 -37.7395 278 -37.8397 279 -37.5694 280 -38.9035 281 -38.6673 282 -39.8095 283 -39.7126 284 -38.1411 285 -37.6552 286 -38.3576 287 -37.8422 288 -37.9209 289 -37.7099 290 -38.1275 291 -36.6184 292 -36.5270 293 -37.0533 294 -39.5236 295 -37.3763 296 -37.3329 297 -37.5377 298 -37.1323 299 -37.5259 300 -38.0863 301 -37.4766 302 -37.9394 303 -37.6716 304 -37.4343 305 -38.0821 306 -38.9120 307 -38.4378 308 -37.7387 309 -38.3533 310 -38.0078 311 -40.3791 312 -38.5430 313 -38.1413 314 -37.4302 315 -37.2914 316 -37.8008 317 -37.7871 318 -38.0908 319 -40.8599 320 -40.0808 321 -40.6510 322 -38.7225 323 -37.3717 324 -38.2625 325 -37.7885 326 -37.6585 327 -37.1863 328 -37.5046 329 -37.3965 330 -37.6422 331 -37.7500 332 -37.5973 333 -37.4788 334 -38.3858 335 -37.6809 336 -38.3337 337 -38.0066 338 -37.9828 339 -37.2513 340 -37.5763 341 -37.5431 342 -37.5828 343 -38.0470 344 -38.0514 345 -38.0049 346 -37.8094 347 -36.8972 348 -36.8938 349 -36.7410 350 -36.5039 351 -37.4551 352 -36.7225 353 -37.8143 354 -38.6730 355 -38.4781 356 -38.1104 357 -37.3124 358 -37.4671 359 -38.1345 360 -37.6255 361 -37.9399 362 -37.8782 363 -38.0117 364 -37.6510 365 -37.9367 366 -37.5602 367 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.002 13.296 -0.001 0.001 -0.001 0.005 -0.004 0.002 13.296 17.675 -0.002 0.001 -0.001 0.006 -0.005 0.002 -0.001 -0.002 -4.159 0.003 0.001 8.136 -0.004 0.000 0.001 0.001 0.003 -4.161 0.001 -0.004 8.140 -0.002 -0.001 -0.001 0.001 0.001 -4.152 0.000 -0.002 8.128 0.005 0.006 8.136 -0.004 0.000 -18.043 0.007 -0.002 -0.004 -0.005 -0.004 8.140 -0.002 0.007 -18.049 0.002 0.002 0.002 0.000 -0.002 8.128 -0.002 0.002 -18.033 total augmentation occupancy for first ion, spin component: 1 8.215 -3.676 -0.013 0.111 -0.056 -0.005 0.023 -0.010 -3.676 1.722 0.001 -0.071 0.044 0.004 -0.014 0.006 -0.013 0.001 1.708 -0.050 -0.169 0.154 -0.011 -0.024 0.111 -0.071 -0.050 1.829 -0.070 -0.011 0.175 -0.011 -0.056 0.044 -0.169 -0.070 1.295 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 226.3311294 181.0765904 258.6278949 29.1673167 23.8888072 -22.0774345 in kB 59.1000322 47.2830775 67.5334275 7.6162274 6.2378926 -5.7649034 external PRESSURE = 57.9721791 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.462947 -1.347955 4.32485 13.38764 9.38921 0.434099 0.810936 0.882160 3.32382 1.15513 11.92458 -2.560798 -1.351017 0.757009 1.16454 15.48519 13.49932 0.429632 0.183803 -1.149329 1.28374 14.32999 16.46762 -1.157772 -0.840353 -0.467952 16.77455 1.94614 7.81317 1.996157 0.436989 0.836734 8.45621 11.76124 5.78416 -0.806990 1.305217 -0.233523 14.42719 13.95827 8.40685 -0.160585 -1.038010 0.954542 0.25604 3.38174 15.69870 0.037934 -1.052992 -5.455662 4.80561 1.49159 9.31973 0.884383 -0.570391 -1.426607 14.95595 5.70947 12.45935 -0.504861 -0.650472 -0.402380 9.93164 2.98406 17.22541 0.293930 0.688079 -1.290342 10.84330 14.70568 3.83108 -0.023155 1.818762 0.000027 17.16809 16.80885 6.17658 -2.351572 1.335834 1.062056 2.24655 17.74556 13.15431 -0.451787 0.451767 0.456101 9.55440 4.05819 9.87454 -0.689127 -0.344150 -0.909581 12.10586 12.40737 14.41557 1.203784 1.221411 1.108411 13.44628 12.52565 16.25463 -0.965495 1.004774 -1.184216 13.29992 14.29730 14.82794 -0.656281 -1.401549 0.800131 15.52244 10.27923 13.43533 -1.577017 0.236522 0.753795 14.47749 10.40812 15.44179 -1.484699 -0.924582 -1.507225 13.24872 10.30233 13.64030 0.961892 -0.611664 0.303120 3.96663 17.74029 3.27102 -0.896532 -2.098586 -0.313717 4.96205 15.87250 2.58149 -1.517599 0.120065 0.959559 3.70567 15.78570 4.39877 -0.269778 1.584403 -1.054792 7.16696 17.02059 2.53406 -1.468347 -0.533757 0.582095 5.96126 0.36075 3.26844 -0.912941 0.157403 4.570399 7.74351 17.95442 4.71734 -3.983882 -0.187384 -0.862718 4.12457 8.31416 18.24270 1.648885 -0.027528 0.575272 5.41529 6.87565 1.25134 0.656100 3.695683 -1.343921 6.39975 8.24039 -0.00145 -0.191274 1.256579 -0.608805 4.26228 8.34740 15.60065 1.410769 -0.183264 -0.716950 6.51851 8.43471 15.89794 -1.657081 -0.166857 -1.406075 5.58951 6.83093 14.54307 -0.050577 1.449834 0.613322 13.65451 4.12036 6.64856 -0.937823 -0.008983 -1.233789 12.25062 2.70086 6.02855 1.743647 1.287931 2.080337 11.69600 4.30873 7.70470 4.346416 1.407203 0.657598 11.21193 0.77210 7.73012 1.711796 -2.408478 1.836838 12.31058 0.44460 9.57658 0.061498 -0.421209 -0.243225 10.83935 2.05873 9.58367 0.777519 -6.210415 0.677153 6.61686 1.64243 4.96539 -1.280570 0.465918 -2.608189 7.12231 3.60072 4.15488 -0.128421 -0.189810 -0.583954 7.63912 2.06639 2.65150 -1.350867 -0.329205 2.769519 9.29893 3.14338 2.14020 -3.252740 4.217100 2.847025 9.49394 4.42456 4.17547 -3.772925 0.677837 -1.456500 11.57503 1.90894 4.37850 -9.936479 4.913227 3.815764 2.39985 4.02320 17.88626 1.191935 -2.186435 1.383708 1.39440 3.20315 1.30316 -4.399539 5.325774 17.105396 2.83723 2.17521 0.63093 -0.729638 -2.492258 -0.133571 18.17600 1.88036 2.05024 -0.148233 -2.397402 0.754075 17.28823 0.45620 0.43542 -1.868402 -0.597141 4.152922 1.36799 0.38235 1.07378 1.289214 -0.434742 5.963753 ----------------------------------------------------------------------------------- total drift: 0.108218 -0.006861 -0.052515 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3377.2530263964 eV energy without entropy= -3377.3633993880 energy(sigma->0) = -3377.28981739 d Force = 0.5260160E+03[ 0.288E+02, 0.102E+04] d Energy = 0.4165237E+03 0.109E+03 d Force = 0.7063090E+03[-0.109E+04, 0.251E+04] d Ewald = 0.7221340E+03-0.158E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) : 0.9579169E+03 (-0.6706595E+04) number of electron 1801.9999898 magnetization augmentation part 102.4106809 magnetization free energy = -0.241933609654E+04 energy without entropy= -0.241922389517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7753695E+03 (-0.7675101E+03) number of electron 1802.0000003 magnetization augmentation part 113.7877973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 0.6788 free energy = -0.319470554932E+04 energy without entropy= -0.319462567459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5722049E+02 (-0.6485977E+02) number of electron 1802.0000005 magnetization augmentation part 112.0220655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 0.9067 0.9067 free energy = -0.313748505841E+04 energy without entropy= -0.313750484822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2580976E+02 (-0.2278838E+02) number of electron 1801.9999999 magnetization augmentation part 108.3846869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 1.1308 1.1308 0.5434 free energy = -0.311167529903E+04 energy without entropy= -0.311160477633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2556549E+01 (-0.1005270E+02) number of electron 1802.0000009 magnetization augmentation part 106.6839345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 1.1484 1.1484 0.4837 0.4837 free energy = -0.310911874972E+04 energy without entropy= -0.310913081489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.2691176E+01 (-0.6002793E+01) number of electron 1802.0000008 magnetization augmentation part 107.4492455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 1.2890 1.2890 0.6329 0.6329 0.4112 free energy = -0.310642757395E+04 energy without entropy= -0.310638268619E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9444336E+00 (-0.2946834E+01) number of electron 1802.0000004 magnetization augmentation part 107.2384895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 1.5200 1.5200 0.7740 0.7740 0.4177 0.4177 free energy = -0.310548314038E+04 energy without entropy= -0.310552337081E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 8) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.3219850E+00 (-0.1962934E+01) number of electron 1802.0000013 magnetization augmentation part 106.7201460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8697 1.5893 1.5893 0.8705 0.8705 0.4536 0.3573 0.3573 free energy = -0.310516115542E+04 energy without entropy= -0.310516354285E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 9) --------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) : 0.1172196E+01 (-0.1082570E+01) number of electron 1802.0000005 magnetization augmentation part 107.0775653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 1.6575 1.6575 0.9072 0.9072 0.5257 0.4480 0.3673 0.3673 free energy = -0.310398895991E+04 energy without entropy= -0.310394425176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 10) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2172191E+00 (-0.1627135E+00) number of electron 1802.0000003 magnetization augmentation part 107.0035300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 1.8915 1.5090 0.9404 0.9404 0.5926 0.5926 0.4143 0.3541 0.3541 free energy = -0.310377174076E+04 energy without entropy= -0.310373369666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 11) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1001073E+00 (-0.7722854E-01) number of electron 1802.0000006 magnetization augmentation part 106.9600408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 2.0551 1.4930 0.9167 0.9167 0.7745 0.7745 0.3695 0.3695 0.4386 0.3793 free energy = -0.310367163349E+04 energy without entropy= -0.310362714542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 12) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.6975704E-01 (-0.5224797E-01) number of electron 1802.0000006 magnetization augmentation part 106.9834415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 2.0657 1.5679 0.9471 0.9471 0.8488 0.8488 0.5143 0.4429 0.3565 0.3565 0.2845 free energy = -0.310360187645E+04 energy without entropy= -0.310358465955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 13) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.8615083E-01 (-0.1469874E-01) number of electron 1802.0000007 magnetization augmentation part 106.9302547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 2.1878 1.5917 0.9693 0.9693 1.0051 1.0051 0.6026 0.6026 0.3547 0.3547 0.4024 0.2890 free energy = -0.310351572562E+04 energy without entropy= -0.310346465274E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 14) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.5043189E-02 (-0.1180447E-01) number of electron 1802.0000008 magnetization augmentation part 106.7958932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 2.1894 1.6596 0.9480 0.9480 0.9564 0.9564 0.6369 0.6369 0.3496 0.3496 0.4499 0.3652 0.2708 free energy = -0.310352076881E+04 energy without entropy= -0.310342761289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 15) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1800874E-01 (-0.2418473E-01) number of electron 1802.0000007 magnetization augmentation part 106.9465881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 2.3811 1.8099 1.1605 1.1605 0.9931 0.9931 0.7306 0.7306 0.5590 0.3538 0.3538 0.4136 0.2919 0.2104 free energy = -0.310350276008E+04 energy without entropy= -0.310344899441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 16) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.2320880E-02 (-0.1854862E-02) number of electron 1802.0000007 magnetization augmentation part 106.9551789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 2.4428 2.0196 1.2339 1.2339 0.9268 0.9268 0.8316 0.7209 0.7209 0.5116 0.4371 0.3527 0.3527 0.2986 0.2328 free energy = -0.310350508096E+04 energy without entropy= -0.310344771327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 17) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.9453315E-02 (-0.2225546E-02) number of electron 1802.0000007 magnetization augmentation part 106.9374258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.5965 2.0336 1.1926 1.0540 1.0540 0.9322 0.9322 0.7343 0.6623 0.6623 0.3534 0.3534 0.4252 0.3648 0.2958 0.2321 free energy = -0.310349562764E+04 energy without entropy= -0.310343318107E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 18) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.3887916E-03 (-0.8702978E-03) number of electron 1802.0000007 magnetization augmentation part 106.8874806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 2.6670 2.1791 1.3735 1.0999 1.0999 0.9464 0.9464 0.7396 0.7396 0.6708 0.5087 0.4564 0.3527 0.3527 0.3026 0.2881 0.2295 free energy = -0.310349601643E+04 energy without entropy= -0.310340651380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 19) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.3676934E-02 (-0.2768010E-03) number of electron 1802.0000008 magnetization augmentation part 106.8764869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 2.9081 2.4581 1.5717 1.5717 1.0200 0.8959 0.8959 0.8720 0.8720 0.6521 0.6521 0.5724 0.3528 0.3528 0.4359 0.2960 0.2960 0.2313 free energy = -0.310349969337E+04 energy without entropy= -0.310340924645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 20) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) : 0.1285038E-02 (-0.1830828E-03) number of electron 1802.0000007 magnetization augmentation part 106.9138749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 3.0112 2.6242 1.6283 1.6283 0.9210 0.9210 0.9540 0.9540 0.7443 0.7443 0.7301 0.5479 0.5479 0.3528 0.3528 0.4349 0.2944 0.2944 0.2315 free energy = -0.310349840833E+04 energy without entropy= -0.310341826029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 21) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.1581332E-02 (-0.8325663E-04) number of electron 1802.0000007 magnetization augmentation part 106.9119789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 3.4286 2.6326 1.7142 1.7142 1.0561 1.0561 0.8983 0.8983 0.8463 0.7347 0.7347 0.6052 0.6052 0.3528 0.3528 0.4899 0.4445 0.2942 0.2942 0.2315 free energy = -0.310349998966E+04 energy without entropy= -0.310342130626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 22) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.3440359E-03 (-0.2269844E-04) number of electron 1802.0000007 magnetization augmentation part 106.9042359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 3.7689 2.6602 1.7862 1.7862 1.1169 1.1169 0.9081 0.9081 0.8714 0.8714 0.7288 0.7288 0.6235 0.6235 0.3528 0.3528 0.4866 0.4467 0.2942 0.2942 0.2315 free energy = -0.310350033370E+04 energy without entropy= -0.310341748858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 23) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.3867451E-03 (-0.1749633E-04) number of electron 1802.0000007 magnetization augmentation part 106.9041368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 4.0186 2.3352 2.3352 1.7133 1.1749 1.1065 1.1065 0.9072 0.9072 0.8044 0.8044 0.7125 0.7125 0.5994 0.5994 0.3528 0.3528 0.4530 0.4530 0.2941 0.2941 0.2315 free energy = -0.310350072044E+04 energy without entropy= -0.310341926542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 24) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.1898972E-03 (-0.3195755E-05) number of electron 1802.0000007 magnetization augmentation part 106.9026276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 4.2765 2.6562 2.3658 1.7938 1.2368 1.2368 1.0123 1.0123 0.8930 0.8930 0.8585 0.8585 0.6962 0.6962 0.6071 0.6071 0.3528 0.3528 0.4525 0.4525 0.2941 0.2941 0.2315 free energy = -0.310350091034E+04 energy without entropy= -0.310341844567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 25) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1421384E-03 (-0.2240144E-05) number of electron 1802.0000007 magnetization augmentation part 106.9042752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 4.7222 2.7623 2.4133 1.9481 1.5184 1.1126 1.1126 0.9081 0.9081 1.0389 0.8318 0.8318 0.7884 0.7884 0.6232 0.6232 0.6119 0.3528 0.3528 0.4512 0.4512 0.2941 0.2941 0.2315 free energy = -0.310350105248E+04 energy without entropy= -0.310341945756E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 26) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7033593E-04 (-0.1221115E-05) number of electron 1802.0000007 magnetization augmentation part 106.9048618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 5.0274 2.7485 2.7485 1.8958 1.8958 1.2278 1.2278 0.9960 0.9960 0.8941 0.8941 0.8621 0.7984 0.7984 0.6506 0.6506 0.5971 0.5971 0.3528 0.3528 0.4515 0.4515 0.2941 0.2941 0.2315 free energy = -0.310350112281E+04 energy without entropy= -0.310341959853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 27) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.3250259E-04 (-0.4378839E-06) number of electron 1802.0000007 magnetization augmentation part 106.9042077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 5.5388 3.0791 2.6227 2.0160 2.0160 1.3280 1.3280 1.0723 1.0723 0.9022 0.9022 0.8179 0.8179 0.8778 0.6800 0.6800 0.6858 0.6230 0.6230 0.3528 0.3528 0.4514 0.4514 0.2941 0.2941 0.2315 free energy = -0.310350115532E+04 energy without entropy= -0.310341936949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 28) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1556143E-04 (-0.2645093E-06) number of electron 1802.0000007 magnetization augmentation part 106.9041415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 5.8100 3.3925 2.3867 2.3017 1.6400 1.5065 1.5065 1.0619 1.0619 1.0535 0.8973 0.8973 0.8844 0.8844 0.8153 0.8153 0.6480 0.6480 0.6068 0.6068 0.3528 0.3528 0.4514 0.4514 0.2941 0.2941 0.2315 free energy = -0.310350117088E+04 energy without entropy= -0.310341937859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 29) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6239890E-05 (-0.1015499E-06) number of electron 1802.0000007 magnetization augmentation part 106.9041415 magnetization free energy = -0.310350117712E+04 energy without entropy= -0.310341929624E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.8748 2 -53.5811 3 -54.1176 4 -53.8475 5 -55.4879 6 -53.8665 7 -59.2184 8 -56.1861 9 -55.6754 10 -53.9892 11 -54.0665 12 -54.0774 13 -54.2647 14 -54.2359 15 -54.8361 16 -54.8950 17 -53.8683 18 -54.0411 19 -54.8141 20 -54.6224 21 -56.6376 22 -56.8939 23 -54.9818 24 -55.0732 25 -55.0803 26 -54.8730 27 -54.7843 28 -53.3174 29 -53.5702 30 -59.8364 31 -58.5637 32 -55.1950 33 -53.9791 34 -54.0349 35 -53.8024 36 -53.9578 37 -54.4238 38 -55.3016 39 -54.3672 40 -54.1167 41 -53.9416 42 -54.0660 43 -53.8983 44 -55.0614 45 -60.4255 46 -60.3943 47 -54.3903 48 -54.2849 49 -54.2380 50 -54.3995 51 -55.9928 52 -54.0138 53 -58.4232 54 -59.8942 55 -55.5786 56 -53.1697 57 -53.7543 58 -54.0578 59 -54.0326 60 -54.4325 61 -55.7332 62 -55.0026 63 -54.6378 64 -55.2081 65 -54.7617 66 -54.9409 67 -56.3789 68 -56.2156 69 -54.4380 70 -54.5998 71 -54.5924 72 -54.4417 73 -54.4909 74 -55.1586 75 -54.0153 76 -59.2503 77 -57.9212 78 -54.9695 79 -53.6833 80 -53.5836 81 -53.6397 82 -53.6691 83 -53.9445 84 -54.6760 85 -54.0417 86 -53.6421 87 -53.6121 88 -53.6110 89 -53.5527 90 -54.7552 91 -60.3711 92 -59.9021 93 -54.5963 94 -54.4294 95 -54.7786 96 -54.2953 97 -56.6365 98 -54.6022 99 -58.3620 100 -56.7457 101 -56.3902 102 -54.5427 103 -54.4944 104 -54.6503 105 -54.6261 106 -54.8488 107 -55.0609 108 -54.4644 109 -54.0904 110 -54.2741 111 -54.4226 112 -54.3437 113 -55.9935 114 -55.9826 115 -54.3217 116 -54.4736 117 -54.2555 118 -54.3848 119 -55.0935 120 -53.9824 121 -54.1334 122 -58.0703 123 -56.5133 124 -56.1471 125 -54.6892 126 -54.7017 127 -55.2515 128 -55.0257 129 -55.3731 130 -55.9862 131 -54.5878 132 -54.1447 133 -54.0658 134 -54.0562 135 -53.9463 136 -55.2396 137 -60.6685 138 -60.4330 139 -54.9687 140 -54.8076 141 -54.6091 142 -54.8609 143 -56.1522 144 -54.2163 145 -58.6537 146 -58.7745 147 -55.6493 148 -53.9496 149 -54.0055 150 -54.3097 151 -54.0480 152 -54.2429 153 -54.3721 154 -54.2757 155 -54.1130 156 -54.4190 157 -54.1238 158 -54.2149 159 -55.9015 160 -56.4475 161 -54.6928 162 -54.7200 163 -54.9355 164 -54.8415 165 -54.5861 166 -53.3606 167 -53.3035 168 -57.4873 169 -58.0749 170 -55.1832 171 -53.6753 172 -54.0236 173 -53.7549 174 -54.0303 175 -54.1232 176 -55.8151 177 -54.8240 178 -54.4640 179 -54.1559 180 -54.4442 181 -54.7573 182 -55.6520 183 -60.2535 184 -61.0091 185 -54.5350 186 -54.7212 187 -54.6874 188 -54.5642 189 -56.1398 190 -54.4758 191 -59.5854 192 -57.7772 193 -55.6663 194 -54.1538 195 -54.0105 196 -54.0855 197 -53.9470 198 -54.0938 199 -54.2698 200 -54.3206 201 -54.2231 202 -54.3830 203 -54.1785 204 -54.3479 205 -55.9627 206 -56.3767 207 -54.4978 208 -54.6827 209 -54.8601 210 -54.9952 211 -54.7496 212 -52.9111 213 -53.2856 214 -58.3765 215 -58.0744 216 -55.2552 217 -54.0808 218 -54.2328 219 -54.0780 220 -54.9416 221 -55.3611 222 -55.0976 223 -53.8965 224 -53.2949 225 -53.5365 226 -53.6531 227 -53.6995 228 -54.8547 229 -57.3844 230 -60.1126 231 -54.4034 232 -54.1920 233 -54.4592 234 -54.4629 235 -56.0589 236 -54.4927 237 -64.4946 238 -57.8136 239 -55.7203 240 -53.9867 241 -53.9839 242 -54.1889 243 -54.0621 244 -54.1653 245 -54.4460 246 -54.2729 247 -54.1621 248 -54.1729 249 -54.0785 250 -54.2018 251 -55.6618 252 -56.0422 253 -54.3244 254 -54.3166 255 -54.7286 256 -54.7775 257 -54.5278 258 -53.5128 259 -53.6577 260 -59.2269 261 -58.2561 262 -55.8935 263 -54.8690 264 -55.1678 265 -55.2002 266 -55.6773 267 -55.8749 268 -56.0717 269 -55.0668 270 -53.9199 271 -54.0807 272 -54.3190 273 -54.1831 274 -54.0633 275 -58.7813 276 -61.6304 277 -37.1286 278 -36.6525 279 -37.7065 280 -35.3162 281 -35.8082 282 -36.4258 283 -36.5529 284 -41.3914 285 -38.8523 286 -39.0259 287 -39.3032 288 -37.7954 289 -38.2076 290 -38.6199 291 -36.7301 292 -36.6907 293 -36.5997 294 -37.3203 295 -38.8810 296 -37.8520 297 -37.7114 298 -37.9162 299 -37.6950 300 -38.1219 301 -37.3565 302 -37.5045 303 -37.6898 304 -37.1537 305 -37.6282 306 -38.3209 307 -38.5578 308 -38.7668 309 -38.6715 310 -38.5923 311 -38.9235 312 -40.7811 313 -38.0767 314 -40.0894 315 -38.9392 316 -37.2558 317 -38.0703 318 -37.4406 319 -37.2735 320 -39.0563 321 -39.0765 322 -38.3106 323 -37.8590 324 -38.9636 325 -37.4585 326 -37.3534 327 -36.8905 328 -37.1707 329 -36.9883 330 -37.1922 331 -36.8974 332 -36.7883 333 -37.6890 334 -37.0971 335 -38.0640 336 -37.8875 337 -39.2161 338 -38.7170 339 -38.7571 340 -37.5478 341 -37.8782 342 -37.7934 343 -38.1710 344 -37.8605 345 -38.3302 346 -37.9165 347 -37.3539 348 -37.4115 349 -37.2171 350 -37.5985 351 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-83.6099 506 -81.3477 507 -83.1246 508 -80.1281 509 -83.5269 510 -83.1544 511 -82.9995 512 -82.9796 513 -82.9070 514 -84.1879 515 -81.8862 516 -82.7115 517 -82.8103 518 -80.7937 519 -82.2993 520 -83.2448 521 -82.8971 522 -77.6098 523 -77.5927 524 -80.3524 525 -89.1686 526 -79.2292 527 -82.6528 528 -78.8629 529 -75.8662 530 -80.5889 E-fermi : 1.0783 XC(G=0): -7.1130 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -37.8169 2.00000 2 -34.8893 2.00000 3 -32.5696 2.00000 4 -32.4329 2.00000 5 -32.1213 2.00000 6 -31.9938 2.00000 7 -31.8204 2.00000 8 -31.7929 2.00000 9 -31.7694 2.00000 10 -31.7479 2.00000 11 -29.0504 2.00000 12 -28.9263 2.00000 13 -28.9023 2.00000 14 -28.5667 2.00000 15 -28.5205 2.00000 16 -28.4374 2.00000 17 -28.4124 2.00000 18 -28.3407 2.00000 19 -28.3217 2.00000 20 -28.2051 2.00000 21 -28.1981 2.00000 22 -28.1767 2.00000 23 -28.0620 2.00000 24 -28.0467 2.00000 25 -28.0066 2.00000 26 -27.9050 2.00000 27 -27.7501 2.00000 28 -27.5904 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-.118E-01 0.453E-02 0.834E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 16.79960 2.83284 5.69643 -3.816084 3.424964 -0.632921 16.30258 3.80869 6.60506 0.306926 1.740052 -6.106556 15.92638 5.01945 6.00319 -0.294254 0.835183 -0.368350 16.82154 3.01590 4.31239 1.238639 -2.236721 0.607893 16.54090 4.25804 3.79338 -0.488551 0.205584 2.683974 16.03928 5.27832 4.58328 -0.328223 -1.638402 3.242866 16.41958 3.31121 7.96815 14.712023 -50.350822 -114.499760 17.06700 1.61652 6.44800 -13.037648 13.528360 7.385625 -0.01359 4.57328 2.26908 0.538153 -2.360723 4.640554 1.04166 4.07783 3.25534 -20.881271 -3.862334 5.107995 2.19206 4.16356 3.14727 18.936424 -3.067347 2.157350 0.65989 5.20739 1.35005 -4.536613 2.281781 -5.095411 1.95678 5.50658 1.47766 3.389591 0.510588 -6.890342 2.86055 4.79505 2.13228 1.547477 -1.193063 0.475248 4.50917 4.44336 1.61110 -6.397892 4.375241 5.770258 4.76942 3.30325 1.04739 5.040413 -14.127847 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----------------------------------------------------------------------------------- total drift: -0.013357 -0.001153 0.032946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3103.5011771181 eV energy without entropy= -3103.4192962352 energy(sigma->0) = -3103.47388349 d Force =-0.3146206E+03[-0.928E+03, 0.299E+03] d Energy =-0.2737518E+03-0.409E+02 d Force = 0.1878958E+04[-0.886E+03, 0.464E+04] d Ewald = 0.1673743E+04 0.205E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 273.751849 1 .order 314.620635 -298.934793 928.176063 (g-gl).g = 0.430E+03 g.g = 0.378E+03 gl.gl = 0.602E+03 g(Force) = 0.378E+03 g(Stress)= 0.000E+00 ortho =-0.522E+02 gamma = 0.71397 trial = 0.87815 opt step = 0.24963 (harmonic = 0.21392) maximal distance =0.17247397 next E = -3420.680253 (d E = -43.42723) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1433940E+02 (-0.4058618E+04) number of electron 1802.0000232 magnetization augmentation part 97.6725855 magnetization free energy = -0.308916177377E+04 energy without entropy= -0.308928185302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.3652985E+03 (-0.4411284E+03) number of electron 1802.0000204 magnetization augmentation part 106.1193169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 0.6776 free energy = -0.345446030036E+04 energy without entropy= -0.345451745708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3668414E+02 (-0.2405833E+02) number of electron 1802.0000196 magnetization augmentation part 104.0435449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0651 1.0651 1.0651 free energy = -0.341777616192E+04 energy without entropy= -0.341783685266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.7035733E+01 (-0.1533159E+02) number of electron 1802.0000178 magnetization augmentation part 100.8883489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 1.1283 1.1283 0.5448 free energy = -0.341074042906E+04 energy without entropy= -0.341071074588E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1183454E+01 (-0.2107504E+01) number of electron 1802.0000192 magnetization augmentation part 101.2516195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 1.3460 1.3460 0.7922 0.7922 free energy = -0.340955697461E+04 energy without entropy= -0.340960538099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2085344E+00 (-0.8557507E+00) number of electron 1802.0000189 magnetization augmentation part 101.4981800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 2.2769 1.0502 0.9505 0.9505 0.5367 free energy = -0.340976550906E+04 energy without entropy= -0.340974816144E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2557643E+00 (-0.1231261E+01) number of electron 1802.0000192 magnetization augmentation part 101.1537544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.3767 1.0378 0.9599 0.9599 0.5653 0.3541 free energy = -0.340950974476E+04 energy without entropy= -0.340960096461E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.3281638E+00 (-0.5067817E+00) number of electron 1802.0000191 magnetization augmentation part 101.3154614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.4408 0.9486 0.9486 0.9972 0.7396 0.4748 0.2708 free energy = -0.340918158099E+04 energy without entropy= -0.340922292829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1035819E+00 (-0.3931415E-01) number of electron 1802.0000191 magnetization augmentation part 101.3527765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 2.4453 1.1189 1.1189 0.9577 0.8977 0.8977 0.4905 0.2960 free energy = -0.340907799909E+04 energy without entropy= -0.340909468646E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.1483947E-01 (-0.3250061E-01) number of electron 1802.0000192 magnetization augmentation part 101.3455872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 2.4666 1.3217 1.3217 0.8972 0.8972 0.8466 0.8466 0.4851 0.3013 free energy = -0.340906315962E+04 energy without entropy= -0.340907265320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.4253205E-03 (-0.5654465E-02) number of electron 1802.0000192 magnetization augmentation part 101.3450406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 2.4913 1.3677 1.3677 0.9530 0.9530 0.9184 0.8832 0.8832 0.4833 0.3011 free energy = -0.340906273430E+04 energy without entropy= -0.340906432971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.8233852E-03 (-0.7585852E-03) number of electron 1802.0000192 magnetization augmentation part 101.3435680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.5480 1.7366 1.2891 1.0653 1.0653 0.8979 0.8979 0.8575 0.8575 0.4814 0.3013 free energy = -0.340906355769E+04 energy without entropy= -0.340907251177E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 13) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9598400E-03 (-0.5323479E-03) number of electron 1802.0000192 magnetization augmentation part 101.3533327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.5733 1.8762 1.4627 0.9858 0.9858 0.9303 0.9303 0.9189 0.8094 0.8094 0.4810 0.3013 free energy = -0.340906451753E+04 energy without entropy= -0.340907091451E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 14) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.7393663E-03 (-0.8825800E-04) number of electron 1802.0000192 magnetization augmentation part 101.3539761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 2.6441 2.1021 1.6159 1.1103 1.1103 0.8805 0.8805 0.9769 0.9769 0.7499 0.7499 0.4810 0.3013 free energy = -0.340906525689E+04 energy without entropy= -0.340907242219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 15) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.7981563E-03 (-0.5029247E-04) number of electron 1802.0000192 magnetization augmentation part 101.3527574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 2.6799 2.3099 1.7178 1.0711 1.0711 0.8908 0.8908 0.9984 0.9984 0.8248 0.8248 0.7907 0.4809 0.3013 free energy = -0.340906605505E+04 energy without entropy= -0.340907281054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 16) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.4687758E-03 (-0.2079742E-04) number of electron 1802.0000192 magnetization augmentation part 101.3523011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 2.8672 2.5098 1.8023 1.0935 1.0935 1.2193 0.8816 0.8816 0.9980 0.9179 0.9179 0.3013 0.4810 0.7463 0.7463 free energy = -0.340906652383E+04 energy without entropy= -0.340907330202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 17) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.3837357E-03 (-0.1183840E-04) number of electron 1802.0000192 magnetization augmentation part 101.3525094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 3.3848 2.5737 1.7476 1.7476 1.0737 1.0737 0.3013 0.8878 0.8878 0.9484 0.9484 0.4810 0.9063 0.9063 0.7789 0.7789 free energy = -0.340906690756E+04 energy without entropy= -0.340907398416E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 18) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.2201762E-03 (-0.6555200E-05) number of electron 1802.0000192 magnetization augmentation part 101.3528150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 3.9417 2.5962 1.9855 1.7556 1.0580 1.0580 0.3013 1.0313 1.0313 0.8923 0.8923 0.9440 0.9440 0.4810 0.7352 0.7481 0.7481 free energy = -0.340906712774E+04 energy without entropy= -0.340907430362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1027996E-03 (-0.2025160E-05) number of electron 1802.0000192 magnetization augmentation part 101.3527263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 4.4933 2.5790 2.1814 1.8968 1.0745 1.0745 0.3013 1.1421 1.1421 0.4810 0.8951 0.8951 0.9240 0.9240 0.8946 0.8946 0.7800 0.7800 free energy = -0.340906723054E+04 energy without entropy= -0.340907445654E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5864470E-04 (-0.1248975E-05) number of electron 1802.0000192 magnetization augmentation part 101.3526741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 5.1674 2.5794 2.3537 2.1300 1.0672 1.0672 0.3013 1.1891 1.1891 0.4810 0.8905 0.8905 0.9358 0.9358 0.9630 0.9630 0.8210 0.7938 0.7938 free energy = -0.340906728918E+04 energy without entropy= -0.340907452770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2863955E-04 (-0.4504153E-06) number of electron 1802.0000192 magnetization augmentation part 101.3527505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 5.6214 2.7922 2.5518 2.0404 1.6169 1.0875 1.0875 0.3013 0.4810 1.0895 1.0895 0.8929 0.8929 0.9016 0.9016 0.9879 0.9221 0.9221 0.7874 0.7874 free energy = -0.340906731782E+04 energy without entropy= -0.340907457431E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1396009E-04 (-0.3521471E-06) number of electron 1802.0000192 magnetization augmentation part 101.3527924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 5.9446 3.0424 2.5540 1.9593 1.9593 1.0858 1.0858 1.2256 1.2256 0.3013 0.4810 0.8936 0.8936 1.0087 1.0087 0.8893 0.8893 0.8417 0.8417 0.7914 0.7914 free energy = -0.340906733178E+04 energy without entropy= -0.340907463051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 23) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.5200811E-05 (-0.1124233E-06) number of electron 1802.0000192 magnetization augmentation part 101.3527924 magnetization free energy = -0.340906733698E+04 energy without entropy= -0.340907462385E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4757 2 -54.4193 3 -54.5481 4 -54.3314 5 -55.8789 6 -54.3701 7 -56.5913 8 -56.7007 9 -55.9598 10 -53.9311 11 -54.0335 12 -54.0022 13 -54.0512 14 -54.1247 15 -54.3649 16 -54.3133 17 -54.0703 18 -54.0193 19 -54.3754 20 -53.8729 21 -55.5054 22 -56.3391 23 -54.8958 24 -54.9373 25 -54.8922 26 -55.0497 27 -54.9910 28 -53.3312 29 -53.2506 30 -57.5159 31 -57.5275 32 -55.3475 33 -54.0259 34 -54.1114 35 -53.8954 36 -54.0288 37 -54.6141 38 -55.9303 39 -54.7498 40 -54.3945 41 -54.2550 42 -54.3169 43 -54.2272 44 -55.4950 45 -60.5535 46 -60.5250 47 -54.7733 48 -54.8165 49 -54.5412 50 -54.6963 51 -55.9281 52 -54.4492 53 -57.4913 54 -57.3647 55 -55.2575 56 -53.2428 57 -53.4757 58 -53.6676 59 -53.6949 60 -53.9717 61 -55.1903 62 -54.6618 63 -55.2057 64 -53.8786 65 -54.2663 66 -54.1930 67 -55.6845 68 -56.1154 69 -54.5635 70 -54.7081 71 -54.6783 72 -54.9159 73 -54.7860 74 -55.4259 75 -53.6275 76 -57.2872 77 -57.3619 78 -55.2530 79 -53.9688 80 -53.8078 81 -53.9489 82 -53.9553 83 -54.4051 84 -55.4102 85 -54.4586 86 -54.1002 87 -54.0564 88 -54.0885 89 -54.0380 90 -55.2796 91 -60.6044 92 -60.1828 93 -55.1863 94 -54.5249 95 -54.6839 96 -54.3445 97 -56.4347 98 -54.6229 99 -57.2566 100 -57.2260 101 -55.7321 102 -53.9417 103 -54.1585 104 -54.0617 105 -54.0793 106 -54.2255 107 -54.5215 108 -54.3571 109 -54.0136 110 -54.2667 111 -54.4020 112 -54.4258 113 -55.8115 114 -55.8011 115 -54.3415 116 -54.4396 117 -54.1817 118 -54.6012 119 -55.1396 120 -53.6150 121 -53.2355 122 -56.7735 123 -56.8938 124 -55.9565 125 -54.6821 126 -54.5617 127 -55.0608 128 -54.8570 129 -55.6078 130 -56.4300 131 -54.9126 132 -54.2778 133 -54.3134 134 -54.3931 135 -54.2723 136 -55.5672 137 -60.5977 138 -60.4855 139 -55.2090 140 -55.0439 141 -54.7172 142 -54.9711 143 -56.2453 144 -54.4670 145 -57.4249 146 -57.6662 147 -55.7808 148 -54.1502 149 -54.1450 150 -54.3713 151 -54.1734 152 -54.3831 153 -54.4330 154 -54.2108 155 -53.9846 156 -54.2574 157 -54.0255 158 -54.2087 159 -55.6884 160 -56.1161 161 -54.5910 162 -54.5840 163 -54.7072 164 -54.7253 165 -54.5869 166 -53.4009 167 -53.3291 168 -57.1288 169 -57.1286 170 -54.7584 171 -53.4689 172 -53.9804 173 -53.3544 174 -54.0314 175 -53.9578 176 -56.0190 177 -54.8100 178 -54.6218 179 -54.2078 180 -54.3905 181 -54.8603 182 -56.0915 183 -60.4278 184 -60.7721 185 -54.8028 186 -54.7074 187 -54.6415 188 -54.5995 189 -56.0386 190 -54.5658 191 -57.1894 192 -56.7185 193 -55.5001 194 -54.0813 195 -53.9763 196 -54.0606 197 -53.9343 198 -54.0773 199 -54.2315 200 -54.3107 201 -54.2306 202 -54.3866 203 -54.1567 204 -54.3150 205 -55.7685 206 -56.1241 207 -54.4000 208 -54.4355 209 -54.6422 210 -54.8925 211 -54.9384 212 -52.9352 213 -53.3071 214 -57.4250 215 -57.3731 216 -55.2629 217 -54.2715 218 -54.1280 219 -54.2881 220 -54.9960 221 -56.0163 222 -55.8473 223 -54.4859 224 -53.9104 225 -54.0675 226 -54.1962 227 -54.2169 228 -55.4541 229 -57.9607 230 -60.5703 231 -54.9911 232 -54.8225 233 -54.6648 234 -54.8010 235 -56.2043 236 -54.7347 237 -57.1014 238 -57.4265 239 -55.6371 240 -54.0860 241 -54.0354 242 -54.2268 243 -54.0650 244 -54.2032 245 -54.3988 246 -54.2455 247 -54.1364 248 -54.1695 249 -54.0371 250 -54.1501 251 -55.5179 252 -55.9978 253 -54.4625 254 -54.4443 255 -54.7572 256 -54.9543 257 -54.7583 258 -53.4935 259 -53.5565 260 -57.5231 261 -57.1315 262 -55.4529 263 -54.6707 264 -55.0431 265 -54.6529 266 -55.2845 267 -56.4371 268 -57.0576 269 -54.9189 270 -53.7252 271 -53.8721 272 -53.7366 273 -53.6340 274 -53.8898 275 -58.8335 276 -61.3110 277 -37.5999 278 -37.4741 279 -37.6530 280 -37.1501 281 -37.3133 282 -37.8465 283 -37.9209 284 -38.6797 285 -37.9703 286 -38.6163 287 -38.2367 288 -37.8920 289 -37.8272 290 -38.2607 291 -36.6460 292 -36.5713 293 -36.9327 294 -38.6594 295 -37.6652 296 -37.4884 297 -37.5697 298 -37.3035 299 -37.5330 300 -38.0169 301 -37.4181 302 -37.8049 303 -37.6581 304 -37.3330 305 -37.9082 306 -38.6609 307 -38.3745 308 -37.9234 309 -38.3049 310 -38.0530 311 -40.0092 312 -39.3067 313 -38.1589 314 -38.6824 315 -37.5700 316 -37.6146 317 -37.7980 318 -37.8363 319 -39.2790 320 -39.8805 321 -40.1986 322 -38.7179 323 -37.4078 324 -38.4916 325 -37.6396 326 -37.5255 327 -37.0897 328 -37.4059 329 -37.3077 330 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-69.7101 485 -69.9884 486 -69.9615 487 -70.3897 488 -69.8329 489 -69.7777 490 -70.1210 491 -70.0094 492 -69.6009 493 -70.0709 494 -69.9938 495 -82.7613 496 -82.6122 497 -82.5904 498 -82.6449 499 -82.9360 500 -82.5087 501 -82.1518 502 -82.8166 503 -82.3310 504 -83.1548 505 -83.6215 506 -82.0604 507 -82.7595 508 -81.0800 509 -82.7377 510 -82.6199 511 -82.6142 512 -82.5999 513 -82.8753 514 -83.6085 515 -82.1583 516 -82.7195 517 -82.4652 518 -81.4676 519 -82.3502 520 -82.7998 521 -83.1423 522 -79.6741 523 -79.7671 524 -80.7700 525 -85.6177 526 -82.2789 527 -82.9752 528 -80.4541 529 -77.8351 530 -80.8153 E-fermi : 0.8230 XC(G=0): -7.1474 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8495 2.00000 2 -30.7384 2.00000 3 -30.3578 2.00000 4 -29.6461 2.00000 5 -29.6427 2.00000 6 -29.5970 2.00000 7 -29.5241 2.00000 8 -29.4758 2.00000 9 -29.3260 2.00000 10 -29.1972 2.00000 11 -29.1049 2.00000 12 -27.8569 2.00000 13 -27.7899 2.00000 14 -27.7327 2.00000 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6.46772 8.41958 15.86508 0.254499 0.960670 -0.766280 5.58591 6.86990 14.57554 0.177926 0.112191 -1.109719 13.60379 4.09807 6.61982 3.186616 2.690758 -1.054209 12.34716 2.74531 6.09204 -2.611223 -1.553863 -1.947845 11.80791 4.35185 7.72134 2.461959 0.639694 1.002875 11.27253 0.70300 7.80529 -0.203881 -2.045022 -1.469159 12.29307 0.45855 9.55516 2.620649 -2.822549 1.902574 10.82931 1.86654 9.62450 0.232170 -1.715885 0.291813 6.65654 1.75435 5.03886 -3.329573 -1.829011 -2.688387 7.12512 3.57249 4.14108 -0.931466 2.844151 -0.239737 7.72287 2.11636 2.74252 -4.031745 -2.395449 0.928053 9.11051 3.30703 2.13779 0.048370 2.903024 1.842748 9.36131 4.49261 4.14690 -1.881176 0.487496 -0.068277 11.56575 1.77561 4.54733 -7.617711 3.176750 2.489309 2.44372 3.92277 17.99053 4.148996 7.658753 -4.229195 1.30976 3.04607 1.39771 0.628512 4.352193 3.128360 2.75684 2.12955 0.65632 2.836893 -4.501473 -0.755044 18.17617 1.82501 2.05740 -0.904077 -2.357896 1.317375 17.20664 0.42708 0.56445 -0.118322 0.077300 2.417476 1.36367 0.38538 1.15359 1.885468 -0.590888 6.167718 ----------------------------------------------------------------------------------- total drift: 0.106472 0.003428 0.012797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3409.0673369834 eV energy without entropy= -3409.0746238513 energy(sigma->0) = -3409.06976594 d Force = 0.3458852E+03[ 0.274E+02, 0.664E+03] d Energy = 0.3055662E+03 0.403E+02 d Force =-0.6788900E+03[-0.199E+04, 0.634E+03] d Ewald =-0.6282242E+03-0.507E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.3472178E+03 (-0.3614773E+04) number of electron 1802.0000119 magnetization augmentation part 100.2561923 magnetization free energy = -0.306184948791E+04 energy without entropy= -0.306185972884E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.2926882E+03 (-0.3137945E+03) number of electron 1802.0000134 magnetization augmentation part 102.4039924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 0.6782 free energy = -0.335453772570E+04 energy without entropy= -0.335450764879E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1925534E+02 (-0.2981967E+02) number of electron 1802.0000083 magnetization augmentation part 103.5282223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5810 0.5810 0.5810 free energy = -0.333528239034E+04 energy without entropy= -0.333532959288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) : 0.1539257E+02 (-0.1578332E+02) number of electron 1802.0000119 magnetization augmentation part 101.8743432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 0.7136 0.7136 0.4540 free energy = -0.331988981817E+04 energy without entropy= -0.331989520094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 2952 total energy-change (2. order) : 0.1882654E+01 (-0.3716367E+01) number of electron 1802.0000120 magnetization augmentation part 100.8662264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6739 0.9377 0.9377 0.4101 0.4101 free energy = -0.331800716459E+04 energy without entropy= -0.331798671108E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 3112 total energy-change (2. order) : 0.2139225E-01 (-0.2368504E+01) number of electron 1802.0000125 magnetization augmentation part 100.6148901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 1.1217 1.1217 0.4488 0.4488 0.2586 free energy = -0.331798577234E+04 energy without entropy= -0.331795312484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2799425E+01 (-0.3974054E+01) number of electron 1802.0000129 magnetization augmentation part 100.7749427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6797 1.2559 1.2559 0.4738 0.4738 0.3723 0.2465 free energy = -0.331518634687E+04 energy without entropy= -0.331530170859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.7790123E+00 (-0.1764014E+01) number of electron 1802.0000133 magnetization augmentation part 100.6311129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 1.4588 1.4588 0.4496 0.4496 0.5227 0.3928 0.2441 free energy = -0.331440733456E+04 energy without entropy= -0.331449565245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.6261561E+00 (-0.4178491E+00) number of electron 1802.0000125 magnetization augmentation part 100.6873389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 1.6357 1.5161 0.6955 0.4534 0.4534 0.4272 0.4272 0.2413 free energy = -0.331378117843E+04 energy without entropy= -0.331388349965E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2620113E-01 (-0.2398405E+00) number of electron 1802.0000135 magnetization augmentation part 100.4501768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7358 2.0825 1.2145 0.7801 0.7801 0.4502 0.4502 0.3184 0.3184 0.2280 free energy = -0.331380737956E+04 energy without entropy= -0.331395043876E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- eigenvalue-minimisations : 3144 total energy-change (2. order) : 0.2473914E+00 (-0.1408898E+00) number of electron 1802.0000128 magnetization augmentation part 100.5039658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.1867 1.1697 0.9331 0.9331 0.4552 0.4552 0.4481 0.3229 0.3229 0.2277 free energy = -0.331355998812E+04 energy without entropy= -0.331374505032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 12) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1052526E-01 (-0.2204091E-01) number of electron 1802.0000130 magnetization augmentation part 100.4677000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.2618 1.1248 1.1248 1.0379 0.4581 0.4581 0.4866 0.4866 0.3148 0.3148 0.2254 free energy = -0.331354946286E+04 energy without entropy= -0.331373048227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 13) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1548253E-01 (-0.5746321E-02) number of electron 1802.0000128 magnetization augmentation part 100.4851985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 2.3534 1.3509 1.3509 0.7966 0.7966 0.7462 0.4561 0.4561 0.4132 0.3245 0.3245 0.2260 free energy = -0.331353398034E+04 energy without entropy= -0.331373900001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 14) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) :-0.9663396E-02 (-0.1000633E-01) number of electron 1802.0000131 magnetization augmentation part 100.4763141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7718 2.4171 1.4294 1.4294 0.8592 0.7149 0.7149 0.4561 0.4561 0.4523 0.3232 0.3232 0.2266 0.2307 free energy = -0.331354364373E+04 energy without entropy= -0.331370103526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 15) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) : 0.5969156E-02 (-0.2615041E-01) number of electron 1802.0000128 magnetization augmentation part 100.5085481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7714 2.4524 1.8204 1.2755 0.7570 0.7570 0.7347 0.4579 0.4579 0.5768 0.4313 0.3216 0.3216 0.2258 0.2092 free energy = -0.331353767458E+04 energy without entropy= -0.331373524902E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 16) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.4985356E-03 (-0.9810189E-03) number of electron 1802.0000129 magnetization augmentation part 100.4959379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7937 2.5192 1.7886 1.4745 0.9228 0.9228 0.7916 0.4564 0.4564 0.5638 0.5605 0.3411 0.3411 0.3296 0.2258 0.2109 free energy = -0.331353717604E+04 energy without entropy= -0.331373055864E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 17) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.2368244E-02 (-0.2794835E-03) number of electron 1802.0000128 magnetization augmentation part 100.4980693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 2.5730 1.7407 1.7407 1.0229 1.0229 0.7550 0.6412 0.6412 0.4568 0.4568 0.4662 0.3449 0.3313 0.3313 0.2259 0.2097 free energy = -0.331353954429E+04 energy without entropy= -0.331373226723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 18) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.1691692E-02 (-0.1305307E-03) number of electron 1802.0000129 magnetization augmentation part 100.4986092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8318 2.5641 2.0602 1.6986 1.1153 1.1153 0.8129 0.8129 0.5923 0.5923 0.4567 0.4567 0.4204 0.3484 0.3298 0.3298 0.2259 0.2096 free energy = -0.331354123598E+04 energy without entropy= -0.331373092508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 19) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.1765280E-02 (-0.8912315E-04) number of electron 1802.0000129 magnetization augmentation part 100.4956793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 2.5853 2.1658 1.7405 1.1556 1.1556 0.8417 0.8417 0.4566 0.4566 0.5664 0.5664 0.5047 0.3565 0.3565 0.3255 0.3255 0.2259 0.2099 free energy = -0.331354300126E+04 energy without entropy= -0.331372992254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 20) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8323095E-03 (-0.7020833E-04) number of electron 1802.0000129 magnetization augmentation part 100.4965970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 2.7069 2.2939 1.7050 1.4264 1.1283 0.9261 0.9261 0.7021 0.7021 0.4567 0.4567 0.5269 0.4301 0.3440 0.3332 0.3332 0.2259 0.2097 0.2885 free energy = -0.331354383357E+04 energy without entropy= -0.331373275203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 21) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) :-0.1021031E-02 (-0.2013700E-04) number of electron 1802.0000129 magnetization augmentation part 100.4965579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 2.8489 2.4988 1.8521 1.5300 1.0482 1.0482 0.9220 0.7621 0.7621 0.4566 0.4566 0.6157 0.5458 0.4245 0.3496 0.3312 0.3312 0.2259 0.2097 0.2892 free energy = -0.331354485460E+04 energy without entropy= -0.331373341864E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 22) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.8009604E-03 (-0.1616499E-04) number of electron 1802.0000129 magnetization augmentation part 100.4970359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 3.2891 2.5535 1.8133 1.8133 1.1554 1.1554 0.8152 0.8152 0.6886 0.6886 0.6424 0.4566 0.4566 0.4552 0.4354 0.3485 0.3315 0.3315 0.2259 0.2097 0.2885 free energy = -0.331354565556E+04 energy without entropy= -0.331373507601E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 23) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.4313099E-03 (-0.7222986E-05) number of electron 1802.0000129 magnetization augmentation part 100.4970313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 3.7326 2.5891 1.9384 1.9384 1.1990 1.1990 0.8673 0.8673 0.7324 0.7324 0.6647 0.4566 0.4566 0.5315 0.4320 0.4182 0.3507 0.3311 0.3311 0.2259 0.2097 0.2877 free energy = -0.331354608687E+04 energy without entropy= -0.331373558524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 24) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2360225E-03 (-0.3277445E-05) number of electron 1802.0000129 magnetization augmentation part 100.4967685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 4.3462 2.5540 2.0249 2.0249 1.2648 1.2648 0.9798 0.9798 0.7546 0.7546 0.6541 0.6541 0.4566 0.4566 0.5056 0.4360 0.3978 0.3510 0.3311 0.3311 0.2259 0.2097 0.2882 free energy = -0.331354632289E+04 energy without entropy= -0.331373608220E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 25) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1510354E-03 (-0.1903056E-05) number of electron 1802.0000129 magnetization augmentation part 100.4967373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 4.9281 2.5915 2.0989 2.0989 1.3494 1.3494 1.0325 1.0325 0.7890 0.7890 0.7183 0.7183 0.4566 0.4566 0.5850 0.5111 0.2259 0.2097 0.4277 0.4042 0.3312 0.3312 0.3504 0.2881 free energy = -0.331354647393E+04 energy without entropy= -0.331373613103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 26) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7998073E-04 (-0.1168279E-05) number of electron 1802.0000129 magnetization augmentation part 100.4967014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0338 5.5090 2.5305 2.3834 2.0196 1.7038 1.1256 1.1256 0.9394 0.9394 0.9252 0.7345 0.7345 0.4566 0.4566 0.6083 0.5935 0.4925 0.2259 0.2097 0.4303 0.4010 0.3311 0.3311 0.3505 0.2881 free energy = -0.331354655391E+04 energy without entropy= -0.331373658649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 27) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4092083E-04 (-0.6181464E-06) number of electron 1802.0000129 magnetization augmentation part 100.4967197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 6.1885 2.6964 2.6964 1.8769 1.8769 1.2689 1.2689 1.0275 1.0275 0.8759 0.7826 0.7826 0.6309 0.6309 0.4566 0.4566 0.4942 0.4942 0.2259 0.2097 0.4201 0.4056 0.3312 0.3312 0.3503 0.2881 free energy = -0.331354659483E+04 energy without entropy= -0.331373677587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 28) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2318058E-04 (-0.4443231E-06) number of electron 1802.0000129 magnetization augmentation part 100.4967641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 7.0941 3.1384 2.6713 1.9223 1.9223 1.3822 1.3822 1.0340 1.0340 0.8223 0.8223 0.8301 0.6550 0.6550 0.4566 0.4566 0.5168 0.5168 0.2259 0.2097 0.4336 0.4336 0.4018 0.3312 0.3312 0.3504 0.2881 free energy = -0.331354661801E+04 energy without entropy= -0.331373714585E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 29) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.9441719E-05 (-0.3282333E-06) number of electron 1802.0000129 magnetization augmentation part 100.4967641 magnetization free energy = -0.331354662745E+04 energy without entropy= -0.331373731790E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2390 2 -54.3444 3 -54.4353 4 -54.0534 5 -55.5548 6 -54.1470 7 -56.3052 8 -56.3570 9 -55.9563 10 -54.9597 11 -54.8628 12 -54.5106 13 -54.8096 14 -54.6243 15 -54.7568 16 -54.5641 17 -54.1721 18 -54.3148 19 -54.4113 20 -54.4570 21 -56.1908 22 -57.0255 23 -55.3681 24 -55.4883 25 -55.3493 26 -55.8774 27 -56.0010 28 -53.5170 29 -53.4955 30 -58.0117 31 -57.9885 32 -56.3248 33 -54.6745 34 -54.6661 35 -54.5581 36 -54.5359 37 -55.3511 38 -56.6858 39 -55.2428 40 -54.6409 41 -54.5024 42 -54.5350 43 -54.4291 44 -56.0443 45 -60.6557 46 -60.7039 47 -55.5192 48 -55.5102 49 -55.0806 50 -55.1029 51 -56.5365 52 -54.7670 53 -57.3331 54 -57.4771 55 -55.7508 56 -53.7149 57 -54.1368 58 -53.9387 59 -53.7536 60 -54.4169 61 -55.9438 62 -55.3314 63 -55.2930 64 -54.7377 65 -54.8410 66 -54.6902 67 -56.1617 68 -56.8775 69 -55.1508 70 -55.3152 71 -55.3434 72 -55.7544 73 -55.6400 74 -55.8984 75 -54.5439 76 -57.7598 77 -57.6304 78 -56.3671 79 -54.7793 80 -54.7395 81 -54.6339 82 -54.6593 83 -55.4156 84 -56.5046 85 -55.1947 86 -54.5005 87 -54.3588 88 -54.5325 89 -54.3900 90 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168 -56.7900 169 -56.9125 170 -55.2759 171 -53.4728 172 -53.8161 173 -53.8939 174 -53.9361 175 -54.4572 176 -56.5960 177 -55.0541 178 -54.6410 179 -54.4364 180 -54.5818 181 -54.8005 182 -56.1239 183 -60.3671 184 -60.5647 185 -55.7273 186 -55.5428 187 -55.3379 188 -55.2960 189 -56.7163 190 -55.1320 191 -57.1629 192 -57.0756 193 -55.7857 194 -54.2798 195 -54.1403 196 -54.2411 197 -54.0549 198 -54.2551 199 -54.5443 200 -54.5504 201 -54.4315 202 -54.6291 203 -54.3817 204 -54.5492 205 -56.1197 206 -56.6445 207 -54.7649 208 -54.9377 209 -55.2204 210 -55.4780 211 -55.3704 212 -53.2982 213 -53.5729 214 -57.3175 215 -57.2414 216 -56.0844 217 -54.7885 218 -54.7745 219 -55.1081 220 -55.3319 221 -56.0557 222 -56.0505 223 -54.6933 224 -54.1970 225 -54.2510 226 -53.9725 227 -54.5050 228 -56.1484 229 -58.5347 230 -60.4212 231 -55.2764 232 -55.0849 233 -54.5973 234 -54.8277 235 -56.2342 236 -54.6515 237 -57.3123 238 -57.2638 239 -55.5800 240 -53.9575 241 -53.8941 242 -54.1263 243 -53.9712 244 -54.0869 245 -54.3787 246 -54.2263 247 -54.1467 248 -54.2349 249 -54.0232 250 -54.1660 251 -55.6249 252 -56.3623 253 -54.8696 254 -54.8793 255 -55.0778 256 -55.5587 257 -55.4529 258 -53.4617 259 -53.5585 260 -57.8364 261 -58.0018 262 -56.7277 263 -55.2694 264 -55.4148 265 -55.9052 266 -55.6859 267 -57.3159 268 -57.9119 269 -55.6050 270 -54.2957 271 -54.4048 272 -54.4644 273 -54.4130 274 -54.4192 275 -59.1860 276 -60.5068 277 -37.3863 278 -36.7245 279 -37.8999 280 -36.3173 281 -36.6241 282 -37.0602 283 -36.9121 284 -38.0849 285 -38.2910 286 -39.4679 287 -39.9472 288 -37.9318 289 -38.8053 290 -38.7378 291 -37.1049 292 -37.4615 293 -36.8118 294 -37.4017 295 -40.5826 296 -39.6240 297 -38.4086 298 -38.0025 299 -38.0999 300 -39.1875 301 -37.1741 302 -38.0048 303 -37.9000 304 -37.0327 305 -38.5385 306 -39.4559 307 -39.6516 308 -39.4986 309 -39.5729 310 -39.5198 311 -35.9936 312 -37.6484 313 -38.8208 314 -37.9019 315 -39.2548 316 -37.6037 317 -38.6458 318 -37.7683 319 -37.6344 320 -40.3497 321 -38.9552 322 -38.0071 323 -39.2233 324 -39.2841 325 -38.3410 326 -37.7852 327 -37.2185 328 -37.9923 329 -36.9835 330 -37.6744 331 -37.6859 332 -37.0326 333 -37.5315 334 -36.9567 335 -37.9290 336 -38.9444 337 -39.3768 338 -39.4268 339 -39.0192 340 -37.7971 341 -38.4082 342 -38.1875 343 -38.5868 344 -38.6648 345 -39.0699 346 -37.7873 347 -37.5092 348 -37.3191 349 -37.2832 350 -38.2343 351 -36.8427 352 -37.2188 353 -38.7492 354 -39.9227 355 -38.0789 356 -38.4744 357 -37.6349 358 -37.8280 359 -38.6143 360 -37.8989 361 -38.5223 362 -38.0583 363 -39.0154 364 -38.3063 365 -38.6792 366 -38.0887 367 -38.1410 368 -37.7568 369 -37.4752 370 -37.7011 371 -38.5063 372 -37.4248 373 -38.5502 374 -37.3738 375 -37.9930 376 -37.7443 377 -37.5120 378 -37.2563 379 -37.3689 380 -37.9955 381 -36.5384 382 -35.8257 383 -36.8363 384 -36.5482 385 -36.8221 386 -37.4795 387 -38.2634 388 -37.6204 389 -37.9043 390 -37.8071 391 -38.8115 392 -37.4600 393 -37.4018 394 -37.8589 395 -37.5851 396 -38.3636 397 -37.8581 398 -38.0314 399 -38.0325 400 -37.2052 401 -38.7860 402 -37.8627 403 -37.2293 404 -38.0951 405 -37.0976 406 -37.4411 407 -37.6841 408 -37.4000 409 -37.4780 410 -37.6158 411 -38.2292 412 -38.3442 413 -37.7687 414 -38.7806 415 -39.2915 416 -42.2249 417 -37.2932 418 -37.6272 419 -37.6620 420 -37.5209 421 -37.7042 422 -37.4458 423 -37.5497 424 -37.6689 425 -37.5529 426 -37.5092 427 -37.4922 428 -37.7753 429 -38.3665 430 -37.7125 431 -36.7447 432 -36.8681 433 -36.7800 434 -36.8932 435 -36.8773 436 -36.9702 437 -39.2639 438 -40.1693 439 -36.9772 440 -38.9358 441 -37.9733 442 -37.5349 443 -40.7423 444 -38.3827 445 -42.0215 446 -38.8429 447 -74.6424 448 -74.6299 449 -76.7046 450 -78.8397 451 -74.6776 452 -74.5782 453 -74.4687 454 -74.5764 455 -78.0666 456 -78.2394 457 -74.6769 458 -75.0188 459 -74.0165 460 -74.1679 461 -77.9631 462 -77.7762 463 -77.8907 464 -74.1373 465 -75.9677 466 -74.5341 467 -77.8735 468 -77.7691 469 -74.4214 470 -74.1417 471 -74.6351 472 -74.4927 473 -77.5117 474 -77.8141 475 -74.4348 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6.41043 8.36663 -0.06778 1.453448 1.407335 -3.217877 4.37219 8.33518 15.54101 -3.218622 1.443278 0.155704 6.38414 8.42679 15.77723 3.399937 2.076371 0.821547 5.58578 6.94518 14.59458 0.358878 -2.648106 -2.519227 13.62679 4.15499 6.52902 3.886083 1.304079 1.151221 12.42879 2.77015 6.13735 -3.332763 -0.553161 1.879471 12.10177 4.45387 7.78816 -1.427293 0.037491 1.787372 11.37589 0.50249 7.88931 -0.548737 0.558174 -2.745851 12.35621 0.38158 9.58508 5.602637 -2.241777 1.977312 10.81938 1.45305 9.70970 -2.800257 3.853378 0.245008 6.60819 1.89249 5.07553 -3.295583 -2.734048 -1.446076 7.09645 3.62416 4.10715 -1.043022 2.613960 1.151959 7.72955 2.12072 2.94253 -3.499420 -3.808171 -3.116995 8.76796 3.71145 2.20028 1.948537 -0.645450 0.013668 9.05066 4.63464 4.09223 0.869965 -0.048853 1.367805 11.27228 1.64730 4.94620 1.997905 -2.244273 -2.988891 2.67449 4.01727 18.02754 -4.100314 -4.179962 0.820731 1.17792 2.91702 1.68405 2.743535 0.789901 -2.259453 2.71291 1.88272 0.67533 3.986231 -3.690090 0.882640 18.14366 1.63826 2.11830 -2.121305 -0.915847 1.259291 17.05326 0.37669 0.88799 1.023714 -0.381735 -1.540996 1.42422 0.36947 1.52332 -0.622519 0.408692 -0.866945 ----------------------------------------------------------------------------------- total drift: 0.171999 -0.067630 0.005309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3313.5466274504 eV energy without entropy= -3313.7373179010 energy(sigma->0) = -3313.61019093 d Force =-0.6089274E+02[-0.324E+03, 0.203E+03] d Energy =-0.9552071E+02 0.346E+02 d Force = 0.5655649E+04[ 0.414E+04, 0.717E+04] d Ewald = 0.5529167E+04 0.126E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 95.520710 1 .order 60.892742 -202.576598 324.362082 (g-gl).g = 0.229E+03 g.g = 0.296E+03 gl.gl = 0.378E+03 g(Force) = 0.296E+03 g(Stress)= 0.000E+00 ortho =-0.437E+02 gamma = 0.60623 trial = 0.75244 opt step = 0.22680 (harmonic = 0.28927) maximal distance =0.12189968 next E = -3438.649046 (d E = -29.58171) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.2114173E+02 (-0.1898534E+04) number of electron 1801.9999883 magnetization augmentation part 100.2458171 magnetization free energy = -0.333468834861E+04 energy without entropy= -0.333469231321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1100043E+03 (-0.1276101E+03) number of electron 1801.9999923 magnetization augmentation part 102.3872269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 0.6958 free energy = -0.344469266491E+04 energy without entropy= -0.344466002709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.7033687E+01 (-0.3778487E+01) number of electron 1801.9999915 magnetization augmentation part 101.4380927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 1.1107 1.1107 free energy = -0.343765897797E+04 energy without entropy= -0.343768462970E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1466489E+01 (-0.2576103E+01) number of electron 1801.9999909 magnetization augmentation part 100.4955046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 1.1463 1.1463 0.3839 free energy = -0.343619248884E+04 energy without entropy= -0.343629546360E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.8174300E+00 (-0.3721876E+00) number of electron 1801.9999910 magnetization augmentation part 100.7227113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 1.3401 1.3401 0.5183 0.5183 free energy = -0.343537505886E+04 energy without entropy= -0.343537700319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1944342E+00 (-0.1221846E+00) number of electron 1801.9999912 magnetization augmentation part 100.6104711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 2.1325 1.1242 0.9052 0.9052 0.3310 free energy = -0.343518062465E+04 energy without entropy= -0.343523879221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1571315E+00 (-0.2380524E+00) number of electron 1801.9999911 magnetization augmentation part 100.6560782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 2.2458 1.1474 0.9492 0.9492 0.6474 0.3284 free energy = -0.343502349312E+04 energy without entropy= -0.343503436088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1896544E-04 (-0.2377886E-01) number of electron 1801.9999911 magnetization augmentation part 100.6477323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 2.2818 1.2747 0.8852 0.8852 0.3271 0.7786 0.6690 free energy = -0.343502351209E+04 energy without entropy= -0.343508372393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.4904971E-02 (-0.4134561E-02) number of electron 1801.9999911 magnetization augmentation part 100.6594879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 2.3262 1.5313 0.9620 0.9620 0.9184 0.9184 0.3271 0.5549 free energy = -0.343501860711E+04 energy without entropy= -0.343506049317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.4593692E-04 (-0.1667115E-02) number of electron 1801.9999911 magnetization augmentation part 100.6588695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.4479 1.7956 0.8548 0.8548 1.0127 1.0127 0.9311 0.3271 0.5459 free energy = -0.343501856118E+04 energy without entropy= -0.343506212848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 11) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.5072030E-03 (-0.3741638E-03) number of electron 1801.9999911 magnetization augmentation part 100.6543762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.5118 1.6996 1.3714 0.9834 0.9834 0.9385 0.7994 0.7994 0.3271 0.5399 free energy = -0.343501906838E+04 energy without entropy= -0.343506282598E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 12) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.4502269E-03 (-0.1783881E-03) number of electron 1801.9999911 magnetization augmentation part 100.6563853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 2.5737 1.9058 1.4566 1.0346 1.0346 0.8948 0.8031 0.8031 0.3271 0.5330 0.6769 free energy = -0.343501951861E+04 energy without entropy= -0.343506301413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 13) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.6336759E-03 (-0.6482427E-04) number of electron 1801.9999911 magnetization augmentation part 100.6571095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 2.7269 2.1190 1.4486 1.0089 1.0089 0.9698 0.9698 0.3271 0.7830 0.7830 0.5338 0.6815 free energy = -0.343502015228E+04 energy without entropy= -0.343506435238E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 14) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.5889995E-03 (-0.2470264E-04) number of electron 1801.9999911 magnetization augmentation part 100.6585777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 2.8501 2.2791 1.6038 1.1767 1.1767 0.3271 0.9462 0.9462 0.8416 0.8416 0.8279 0.5904 0.5345 free energy = -0.343502074128E+04 energy without entropy= -0.343506421490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 15) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6590530E-03 (-0.2378563E-04) number of electron 1801.9999911 magnetization augmentation part 100.6582965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 3.1855 2.5042 1.8327 1.2020 1.0050 1.0050 0.3271 0.9223 0.9223 0.9342 0.8244 0.8244 0.5353 0.5892 free energy = -0.343502140034E+04 energy without entropy= -0.343506500222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 16) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.3821444E-03 (-0.1180505E-04) number of electron 1801.9999911 magnetization augmentation part 100.6580932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 3.7211 2.5827 1.9433 1.4066 1.1032 1.1032 0.3271 0.9266 0.9266 0.8495 0.8495 0.8977 0.7259 0.5366 0.5867 free energy = -0.343502178248E+04 energy without entropy= -0.343506515623E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 17) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.1986519E-03 (-0.8537569E-05) number of electron 1801.9999911 magnetization augmentation part 100.6583358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 4.2163 2.6119 2.0993 1.4435 1.0198 1.0198 1.1007 1.1007 0.3271 0.8918 0.8918 0.8333 0.8333 0.7904 0.5367 0.5829 free energy = -0.343502198113E+04 energy without entropy= -0.343506548352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9862527E-04 (-0.1161824E-05) number of electron 1801.9999911 magnetization augmentation part 100.6582048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 4.7935 2.5912 2.3714 1.7022 1.0615 1.0615 0.3271 1.1486 1.1486 0.8521 0.8521 0.9030 0.9030 0.8702 0.7674 0.5367 0.5833 free energy = -0.343502207976E+04 energy without entropy= -0.343506552169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5844425E-04 (-0.1221179E-05) number of electron 1801.9999911 magnetization augmentation part 100.6580797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 5.1067 2.5842 2.3201 2.0616 1.0216 1.0216 0.3271 1.1042 1.1042 0.9061 0.9061 0.9894 0.9894 0.8400 0.8400 0.7373 0.5367 0.5831 free energy = -0.343502213820E+04 energy without entropy= -0.343506556412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 20) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2158158E-04 (-0.3109907E-06) number of electron 1801.9999911 magnetization augmentation part 100.6581850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 5.6069 2.8068 2.4949 2.0593 1.0428 1.0428 1.3406 1.1873 1.1873 0.3271 0.8863 0.8863 1.0135 0.8498 0.8498 0.8651 0.7506 0.5367 0.5827 free energy = -0.343502215978E+04 energy without entropy= -0.343506553324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1554842E-04 (-0.2452938E-06) number of electron 1801.9999911 magnetization augmentation part 100.6582114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 5.7844 3.0067 2.4743 2.0106 1.6575 1.0332 1.0332 0.3271 1.1161 1.1161 0.9155 0.9155 0.9920 0.9920 0.8457 0.8457 0.9171 0.7379 0.5368 0.5827 free energy = -0.343502217533E+04 energy without entropy= -0.343506557812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 22) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.3946290E-05 (-0.8818506E-07) number of electron 1801.9999911 magnetization augmentation part 100.6582114 magnetization free energy = -0.343502217928E+04 energy without entropy= -0.343506557428E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.3342 2 -54.3314 3 -54.4731 4 -54.1791 5 -55.7366 6 -54.2672 7 -56.4446 8 -56.5428 9 -55.8533 10 -54.1447 11 -54.2031 12 -54.1281 13 -54.1867 14 -54.1495 15 -54.4514 16 -54.3946 17 -54.1300 18 -54.1514 19 -54.3973 20 -54.1173 21 -55.7657 22 -56.6868 23 -55.1669 24 -55.2489 25 -55.2156 26 -55.4358 27 -55.3472 28 -53.3413 29 -53.2527 30 -57.3883 31 -57.5680 32 -55.7382 33 -54.2138 34 -54.2828 35 -54.1481 36 -54.2049 37 -54.8565 38 -56.1619 39 -54.8975 40 -54.4614 41 -54.3128 42 -54.3808 43 -54.2862 44 -55.6867 45 -60.5858 46 -60.5846 47 -54.9778 48 -54.9884 49 -54.7225 50 -54.8226 51 -56.1102 52 -54.5499 53 -57.2475 54 -57.1506 55 -55.3194 56 -53.2973 57 -53.6236 58 -53.5955 59 -53.4043 60 -54.0106 61 -55.3625 62 -54.8889 63 -55.2225 64 -54.1814 65 -54.4845 66 -54.4062 67 -55.8449 68 -56.4231 69 -54.8081 70 -54.9641 71 -54.9674 72 -55.2428 73 -55.0871 74 -55.4351 75 -53.7948 76 -57.2925 77 -57.3270 78 -55.6420 79 -54.2257 80 -54.0841 81 -54.1682 82 -54.1791 83 -54.7067 84 -55.7362 85 -54.6842 86 -54.2395 87 -54.1605 88 -54.2324 89 -54.1576 90 -55.5091 91 -60.6783 92 -60.3016 93 -55.1210 94 -54.5865 95 -54.7362 96 -54.4047 97 -56.4625 98 -54.6403 99 -56.9554 100 -57.0083 101 -55.9163 102 -54.2461 103 -54.3186 104 -54.3866 105 -54.3495 106 -54.4955 107 -54.6884 108 -54.4775 109 -54.1542 110 -54.3905 111 -54.4936 112 -54.5251 113 -55.9506 114 -55.9769 115 -54.4884 116 -54.6124 117 -54.2927 118 -54.8145 119 -55.3639 120 -53.7311 121 -53.4070 122 -56.7707 123 -57.0678 124 -56.1947 125 -54.7266 126 -54.6449 127 -55.2606 128 -54.9653 129 -55.6515 130 -56.5453 131 -55.0254 132 -54.3958 133 -54.4115 134 -54.4690 135 -54.3812 136 -55.7985 137 -60.5485 138 -60.4842 139 -55.3250 140 -55.1774 141 -54.8677 142 -55.1607 143 -56.4122 144 -54.5871 145 -57.5257 146 -57.4666 147 -55.8677 148 -54.2207 149 -54.2255 150 -54.4736 151 -54.2647 152 -54.4651 153 -54.5353 154 -54.2965 155 -54.0667 156 -54.3137 157 -54.1165 158 -54.2371 159 -55.7406 160 -56.1993 161 -54.6601 162 -54.6329 163 -54.7947 164 -54.8114 165 -54.6887 166 -53.5055 167 -53.4854 168 -56.9312 169 -56.9567 170 -54.9041 171 -53.4673 172 -53.8352 173 -53.4377 174 -53.8394 175 -53.9847 176 -56.1157 177 -54.7976 178 -54.5212 179 -54.1976 180 -54.3792 181 -54.7745 182 -56.0301 183 -60.3547 184 -60.6325 185 -55.1083 186 -54.9711 187 -54.9059 188 -54.8579 189 -56.2942 190 -54.7866 191 -57.0147 192 -56.7722 193 -55.5928 194 -54.1419 195 -54.0232 196 -54.1243 197 -53.9751 198 -54.1300 199 -54.3147 200 -54.3924 201 -54.2992 202 -54.4742 203 -54.2390 204 -54.4035 205 -55.8940 206 -56.3327 207 -54.5232 208 -54.5659 209 -54.8593 210 -55.1067 211 -55.0732 212 -52.9934 213 -53.3992 214 -57.2592 215 -57.1778 216 -55.3957 217 -54.3356 218 -54.1933 219 -54.4526 220 -54.9295 221 -55.9005 222 -55.8894 223 -54.5455 224 -54.0027 225 -54.1420 226 -54.1251 227 -54.3111 228 -55.7103 229 -58.1837 230 -60.4981 231 -55.0299 232 -54.8332 233 -54.6274 234 -54.8125 235 -56.2013 236 -54.6920 237 -57.0339 238 -57.1848 239 -55.6180 240 -54.0457 241 -53.9922 242 -54.1960 243 -54.0390 244 -54.1674 245 -54.3922 246 -54.2361 247 -54.1342 248 -54.1846 249 -54.0289 250 -54.1490 251 -55.5430 252 -56.0934 253 -54.5709 254 -54.5683 255 -54.8440 256 -55.0545 257 -54.8902 258 -53.4823 259 -53.5596 260 -57.2514 261 -57.0752 262 -55.6644 263 -54.9775 264 -55.3514 265 -54.8832 266 -55.4491 267 -56.7522 268 -57.5190 269 -55.1802 270 -53.9241 271 -54.0563 272 -54.0038 273 -53.9015 274 -54.0847 275 -58.9487 276 -61.1302 277 -37.5113 278 -37.1621 279 -37.7025 280 -36.7289 281 -36.9080 282 -37.3689 283 -37.3556 284 -38.5057 285 -38.0965 286 -38.8574 287 -38.7529 288 -38.0193 289 -38.2072 290 -38.5372 291 -36.7603 292 -36.7856 293 -36.8670 294 -38.0845 295 -38.2753 296 -38.0242 297 -37.8101 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14.42613 13.93024 8.41688 0.127971 -0.052900 -0.805691 0.26953 3.35719 15.43360 2.494022 -0.684701 0.654188 4.83829 1.49276 9.29879 -0.043160 1.333998 1.041088 14.94624 5.70596 12.46564 0.538363 1.239626 1.030501 9.95177 2.99686 17.16907 1.617204 0.501147 -1.044004 10.86047 14.74642 3.82011 1.590807 -1.721746 -0.375159 17.10586 16.76142 6.21592 -0.449939 3.733562 -1.599181 2.24621 17.73467 13.13874 0.621624 -3.898100 -1.385522 9.53164 4.06382 9.85755 -1.015184 0.559256 0.811102 12.16617 12.46164 14.46248 -1.355520 -0.497887 -0.580497 13.40685 12.56946 16.19780 0.160825 -0.291921 1.563917 13.27487 14.23081 14.86065 0.073934 1.734885 0.119519 15.44891 10.29781 13.47238 1.049131 -0.496269 -0.852140 14.39678 10.37709 15.35386 0.091840 -0.674265 2.068045 13.29762 10.28126 13.65742 -1.716505 -0.484820 -1.685194 3.93703 17.64801 3.25907 -1.861651 0.812088 -0.296862 4.89388 15.89037 2.65263 0.237107 -1.614951 -1.915671 3.69852 15.85775 4.35443 -2.451277 -0.929681 1.901166 7.08970 16.99759 2.56309 0.340815 -1.103091 0.002755 5.84878 0.20641 3.31731 0.635897 2.547989 1.542846 7.51770 17.92056 4.76102 0.175849 0.915524 -2.129344 4.20221 8.30226 18.27049 -0.617655 0.770583 0.221524 5.53098 7.13564 1.29659 -1.460342 -0.913456 -0.181495 6.37874 8.27718 -0.02004 2.336049 2.886973 -2.412047 4.32859 8.33182 15.57456 -1.362963 1.097965 -0.479110 6.44252 8.42175 15.83860 1.112084 1.225789 -0.294674 5.58587 6.89259 14.58128 0.221947 -0.648431 -1.468317 13.61073 4.11522 6.59245 3.287127 2.181487 -0.255959 12.37177 2.75280 6.10569 -2.758162 -0.855112 -0.232634 11.89648 4.38260 7.74148 1.263236 0.299640 1.083390 11.30369 0.64256 7.83061 -0.351917 -1.161224 -1.897673 12.31211 0.43535 9.56418 3.419850 -2.669831 1.888995 10.82632 1.74191 9.65018 -0.510876 0.349449 0.152704 6.64197 1.79599 5.04992 -3.275003 -2.077743 -2.375126 7.11648 3.58807 4.13085 -0.893924 2.859292 0.165887 7.72488 2.11767 2.80281 -4.052395 -2.931146 0.000460 9.00726 3.42893 2.15663 0.977721 1.812947 1.568970 9.26767 4.53542 4.13043 -1.116816 0.252040 0.321565 11.47730 1.73694 4.66756 -3.747812 0.670791 1.427865 2.51328 3.95126 18.00169 -1.625312 -1.809527 0.198013 1.27002 3.00718 1.48402 1.815943 2.558199 -0.029888 2.74360 2.05515 0.66205 2.592362 -4.058621 -0.686978 18.16637 1.76872 2.07575 -1.133429 -1.928157 1.109313 17.16041 0.41190 0.66197 0.885167 0.347143 1.009677 1.38192 0.38058 1.26503 0.533126 0.249006 3.619584 ----------------------------------------------------------------------------------- total drift: 0.053460 -0.040879 0.066128 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3435.0221792780 eV energy without entropy= -3435.0655742795 energy(sigma->0) = -3435.03664428 d Force = 0.1171582E+03[ 0.772E+01, 0.227E+03] d Energy = 0.1214756E+03-0.432E+01 d Force =-0.3570050E+04[-0.425E+04,-0.289E+04] d Ewald =-0.3537639E+04-0.324E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.3116842E+02 (-0.1133171E+04) number of electron 1801.9999920 magnetization augmentation part 101.1193684 magnetization free energy = -0.340385375942E+04 energy without entropy= -0.340391657004E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.4929323E+02 (-0.5820553E+02) number of electron 1801.9999913 magnetization augmentation part 101.8191467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7408 0.7408 free energy = -0.345314699301E+04 energy without entropy= -0.345315058137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3670023E+01 (-0.1757752E+01) number of electron 1801.9999916 magnetization augmentation part 101.2464784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 1.1026 1.1026 free energy = -0.344947697030E+04 energy without entropy= -0.344956624931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.7272039E+00 (-0.9642602E+00) number of electron 1801.9999917 magnetization augmentation part 100.8354999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 1.2915 1.2915 0.5394 free energy = -0.344874976642E+04 energy without entropy= -0.344868380230E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.3529154E+00 (-0.6293206E+00) number of electron 1801.9999918 magnetization augmentation part 100.8207952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.5637 1.2943 0.7575 0.5130 free energy = -0.344839685105E+04 energy without entropy= -0.344847467790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.8812574E-01 (-0.6912943E-01) number of electron 1801.9999918 magnetization augmentation part 100.7721558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 2.0678 1.1810 0.9639 0.9639 0.4795 free energy = -0.344830872531E+04 energy without entropy= -0.344839918786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1866704E-01 (-0.3099504E-01) number of electron 1801.9999918 magnetization augmentation part 100.7781846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 2.2369 1.1492 0.9664 0.9664 0.8379 0.4854 free energy = -0.344829005827E+04 energy without entropy= -0.344834237783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1145150E-03 (-0.1668153E-01) number of electron 1801.9999918 magnetization augmentation part 100.7741114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 2.3147 1.0493 1.0493 1.1374 0.9174 0.4791 0.5659 free energy = -0.344828994376E+04 energy without entropy= -0.344834719787E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3595515E-02 (-0.4358897E-02) number of electron 1801.9999918 magnetization augmentation part 100.7691166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 2.3948 1.4033 0.9589 0.9589 1.1082 0.9456 0.4831 0.4831 free energy = -0.344828634824E+04 energy without entropy= -0.344833543124E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.7993653E-03 (-0.7372580E-03) number of electron 1801.9999918 magnetization augmentation part 100.7663820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.4840 1.7744 0.9980 0.9980 1.1556 0.9865 0.7076 0.5006 0.4645 free energy = -0.344828554888E+04 energy without entropy= -0.344833444058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 11) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.2261987E-03 (-0.1964753E-03) number of electron 1801.9999918 magnetization augmentation part 100.7689188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.5689 1.8986 1.2252 1.0356 1.0356 0.9380 0.7504 0.7504 0.4837 0.4698 free energy = -0.344828532268E+04 energy without entropy= -0.344833367074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 12) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.9242227E-04 (-0.9458717E-04) number of electron 1801.9999918 magnetization augmentation part 100.7676560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.6411 1.8523 1.4528 1.0386 1.0386 0.9275 0.9275 0.7519 0.5947 0.4855 0.4657 free energy = -0.344828541510E+04 energy without entropy= -0.344833360139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 13) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1437532E-03 (-0.2360198E-04) number of electron 1801.9999918 magnetization augmentation part 100.7687411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.6499 1.8520 1.8520 1.0068 1.0068 1.0298 1.0298 0.8434 0.8434 0.4861 0.4664 0.5782 free energy = -0.344828555886E+04 energy without entropy= -0.344833503077E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 14) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1898400E-03 (-0.1218617E-04) number of electron 1801.9999918 magnetization augmentation part 100.7686047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 2.6003 2.2556 1.7938 1.3428 0.9726 0.9726 0.9746 0.9746 0.8068 0.8068 0.4671 0.4870 0.5632 free energy = -0.344828574870E+04 energy without entropy= -0.344833466912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 15) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1603433E-03 (-0.8170318E-05) number of electron 1801.9999918 magnetization augmentation part 100.7681458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 3.0241 2.5015 1.6812 1.6812 1.0135 1.0135 1.0290 1.0290 0.8484 0.8484 0.7176 0.4854 0.4671 0.5652 free energy = -0.344828590904E+04 energy without entropy= -0.344833450737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 16) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.1292962E-03 (-0.4346329E-05) number of electron 1801.9999918 magnetization augmentation part 100.7680367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 3.6398 2.5071 1.6577 1.6577 1.0065 1.0065 1.0997 1.0997 1.0334 0.8850 0.8850 0.7096 0.4858 0.4670 0.5634 free energy = -0.344828603833E+04 energy without entropy= -0.344833453177E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 17) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.6604200E-04 (-0.3333690E-05) number of electron 1801.9999918 magnetization augmentation part 100.7680537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2333 3.8744 2.5334 1.7156 1.7156 1.1271 1.1271 0.9908 0.9908 0.9985 0.8899 0.8899 0.4670 0.4863 0.6988 0.6675 0.5594 free energy = -0.344828610438E+04 energy without entropy= -0.344833491301E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 18) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2467593E-04 (-0.7090204E-06) number of electron 1801.9999918 magnetization augmentation part 100.7680408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 4.3925 2.5425 2.1986 1.6837 1.0724 1.0724 1.1409 1.1409 1.0119 1.0119 0.9610 0.8748 0.8748 0.7166 0.4670 0.4860 0.5620 free energy = -0.344828612905E+04 energy without entropy= -0.344833486154E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 19) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2847883E-04 (-0.4889009E-06) number of electron 1801.9999918 magnetization augmentation part 100.7680362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 4.7912 2.6549 2.2972 1.5750 1.5029 1.0366 1.0366 1.2220 1.0186 1.0186 0.8790 0.8790 0.8717 0.8717 0.7191 0.4670 0.4860 0.5616 free energy = -0.344828615753E+04 energy without entropy= -0.344833489597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 20) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.8147341E-05 (-0.2403686E-06) number of electron 1801.9999918 magnetization augmentation part 100.7680362 magnetization free energy = -0.344828616568E+04 energy without entropy= -0.344833487104E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5172 2 -54.5638 3 -54.5538 4 -54.1887 5 -55.7087 6 -54.3516 7 -56.5063 8 -56.4706 9 -55.9238 10 -54.4543 11 -54.4899 12 -54.3563 13 -54.4056 14 -54.2556 15 -54.3165 16 -54.0153 17 -53.7802 18 -53.7770 19 -53.9668 20 -53.7871 21 -55.1833 22 -55.8364 23 -54.4144 24 -54.5106 25 -54.4299 26 -54.5957 27 -54.5870 28 -53.2636 29 -53.1965 30 -57.1951 31 -57.3301 32 -55.7618 33 -54.3380 34 -54.4682 35 -54.1968 36 -54.3058 37 -55.0979 38 -56.8745 39 -55.2537 40 -54.6943 41 -54.5400 42 -54.5972 43 -54.4674 44 -55.9042 45 -60.7879 46 -60.7101 47 -54.7789 48 -54.7475 49 -54.3917 50 -54.5237 51 -55.8158 52 -54.2157 53 -57.2358 54 -57.2871 55 -55.2749 56 -53.3675 57 -53.6797 58 -53.4441 59 -53.2014 60 -53.9516 61 -55.6129 62 -54.9774 63 -54.9161 64 -54.3449 65 -54.6805 66 -54.6173 67 -55.9567 68 -56.1527 69 -54.5881 70 -54.6350 71 -54.6495 72 -54.8691 73 -54.7237 74 -55.5343 75 -54.1349 76 -57.1983 77 -57.1918 78 -55.7478 79 -54.4294 80 -54.3979 81 -54.2391 82 -54.2871 83 -54.9634 84 -56.2242 85 -54.9639 86 -54.4451 87 -54.3843 88 -54.4413 89 -54.3425 90 -55.6727 91 -60.6630 92 -60.2256 93 -54.7899 94 -54.6873 95 -54.6708 96 -54.4774 97 -56.1248 98 -54.6909 99 -57.3288 100 -57.0788 101 -55.5722 102 -54.0949 103 -54.1812 104 -54.2016 105 -54.1650 106 -54.3310 107 -54.5362 108 -54.4876 109 -54.1674 110 -54.4412 111 -54.4708 112 -54.5520 113 -56.0034 114 -56.1604 115 -54.6278 116 -54.7719 117 -54.4439 118 -55.0631 119 -55.3756 120 -53.5443 121 -53.2309 122 -57.4723 123 -57.2985 124 -56.1633 125 -54.6585 126 -54.4905 127 -55.2532 128 -54.9241 129 -55.4974 130 -56.8652 131 -55.1546 132 -54.4882 133 -54.5164 134 -54.5219 135 -54.4411 136 -55.9992 137 -60.3504 138 -60.6059 139 -55.3410 140 -55.2482 141 -54.8598 142 -55.1740 143 -56.4857 144 -54.5854 145 -57.5434 146 -57.7553 147 -55.9202 148 -54.1903 149 -54.1865 150 -54.5077 151 -54.2560 152 -54.4676 153 -54.5267 154 -54.3030 155 -54.0762 156 -54.3301 157 -54.1119 158 -54.1564 159 -55.6684 160 -56.0844 161 -54.6203 162 -54.5725 163 -54.7380 164 -54.7366 165 -54.6156 166 -53.4359 167 -53.4524 168 -57.1639 169 -57.0604 170 -55.0056 171 -53.5841 172 -53.7811 173 -53.6624 174 -53.8009 175 -54.2527 176 -56.4668 177 -54.8896 178 -54.4769 179 -54.2360 180 -54.4785 181 -54.6984 182 -55.7936 183 -60.4982 184 -60.4584 185 -55.0162 186 -54.8494 187 -54.6567 188 -54.7026 189 -56.0444 190 -54.6264 191 -56.9967 192 -57.1006 193 -55.5490 194 -54.1512 195 -54.0351 196 -54.1031 197 -53.9604 198 -54.1405 199 -54.4425 200 -54.4501 201 -54.3519 202 -54.5322 203 -54.2713 204 -54.4311 205 -55.9122 206 -56.1934 207 -54.3971 208 -54.3508 209 -54.7266 210 -54.8847 211 -54.6529 212 -53.1563 213 -53.5647 214 -57.3318 215 -57.0881 216 -55.5569 217 -54.5343 218 -54.4070 219 -54.7909 220 -54.9879 221 -55.8286 222 -56.1794 223 -54.5833 224 -54.2131 225 -54.2802 226 -53.5910 227 -54.2656 228 -55.8894 229 -58.6042 230 -60.2632 231 -54.9669 232 -54.8578 233 -54.5662 234 -54.6929 235 -56.0713 236 -54.6313 237 -57.0296 238 -57.3914 239 -55.4416 240 -53.9145 241 -53.8407 242 -54.0403 243 -53.8770 244 -54.0187 245 -54.3115 246 -54.1187 247 -54.0183 248 -54.0718 249 -53.8869 250 -54.0121 251 -55.3807 252 -55.7517 253 -54.2566 254 -54.2217 255 -54.4591 256 -54.5877 257 -54.4584 258 -53.4244 259 -53.4262 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occupancy for first ion, spin component: 1 9.861 -4.623 0.320 0.051 -0.110 0.046 0.015 -0.017 -4.623 2.248 -0.159 -0.040 0.055 -0.022 -0.011 0.009 0.320 -0.159 1.843 0.106 -0.213 0.169 0.010 -0.030 0.051 -0.040 0.106 2.094 -0.112 0.011 0.211 -0.014 -0.110 0.055 -0.213 -0.112 1.380 -0.030 -0.014 0.102 0.046 -0.022 0.169 0.011 -0.030 0.017 0.001 -0.004 0.015 -0.011 0.010 0.211 -0.014 0.001 0.023 -0.002 -0.017 0.009 -0.030 -0.014 0.102 -0.004 -0.002 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 41620.90437 -2070.64035 7997.93813 -444.90154 -3144.13048 -293.42870 Hartree 69611.11863 23301.65952 35675.36946 708.70088 -2295.59812 -774.69465 E(xc) -7490.04491 -7471.97265 -7483.30291 -6.51262 -4.58718 3.73501 Local ************-43574.62764-66263.86901 -388.65597 5279.90087 1139.61006 n-local -3909.01937 -3929.62869 -3924.46449 -2.08865 19.32621 1.43234 augment 803.62108 798.44972 800.33114 3.27721 2.30170 0.93603 Kinetic 31201.45113 30837.14485 31089.45241 155.83655 140.31968 -87.45665 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 244.6744564 262.7561400 263.8261072 25.6558608 -2.4673319 -9.8665633 in kB 63.8898780 68.6114030 68.8907950 6.6993091 -0.6442746 -2.5763765 external PRESSURE = 67.1306920 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 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10.08146 13.98797 1.66308 0.178857 0.497713 0.799825 11.80786 3.84460 10.32494 -5.770230 1.455348 0.660527 7.40048 5.04183 10.33776 -0.355960 0.102960 -0.157075 9.27402 7.24267 14.97631 0.354264 -0.274622 -0.490698 4.34791 13.43314 9.45239 -0.285528 -0.000680 0.090931 3.07930 1.01413 11.96308 -0.092144 5.345312 -0.732355 1.24126 15.53366 13.35591 -2.558148 -2.131680 1.670755 1.28959 14.29932 16.49451 -1.304358 -0.252025 -0.721383 16.94856 1.98662 7.77558 0.380589 3.472366 -3.171628 8.39657 11.73489 5.78511 -0.174515 0.177181 -0.166989 14.42781 13.90818 8.40482 0.033903 0.648670 1.728048 0.36417 3.31746 15.34004 -0.961374 2.644125 0.157183 4.85544 1.53241 9.31623 -0.402063 0.381089 -1.793818 14.95729 5.74118 12.49853 -0.485257 -0.731196 -1.808964 10.01306 3.02840 17.10491 -0.655782 0.338505 -0.353949 10.91961 14.71714 3.80534 -0.299601 0.865104 -1.138689 17.04607 16.89608 6.18113 3.850702 -1.465555 0.137191 2.26901 17.59831 13.08651 -0.632031 3.063176 2.954699 9.48196 4.08078 9.86623 -0.125272 0.232526 0.611272 12.14018 12.46743 14.46254 0.976114 -0.017216 -0.222224 13.39372 12.57853 16.23202 0.683480 -0.073466 -0.768841 13.26481 14.26570 14.88053 0.676293 -0.178268 -0.240806 15.45673 10.28493 13.45599 -0.820490 0.974864 0.404334 14.36578 10.33457 15.39807 -0.145301 0.975931 -1.157367 13.25270 10.25068 13.60185 0.654756 1.194416 -0.183853 3.85244 17.63859 3.24123 0.275226 -0.712183 0.726101 4.87482 15.83191 2.60044 -0.622716 0.581678 2.002974 3.60312 15.85468 4.40468 -0.115456 0.248834 0.357487 7.07209 16.94481 2.56962 -0.626126 -0.045048 2.340211 5.81743 0.25472 3.40156 1.480825 -0.782319 0.518233 7.42708 17.94234 4.69561 1.812935 0.407184 -0.147965 4.21291 8.32754 18.29101 0.445131 -0.230547 0.048352 5.52101 7.20987 1.30255 -0.012603 -0.659618 -0.281539 6.46652 8.40919 -0.11770 -1.159445 -0.753440 -0.398305 4.30643 8.36768 15.54390 0.362503 -0.538835 0.312743 6.44993 8.46239 15.80068 -0.135006 -0.294674 -0.134995 5.59276 6.89695 14.54165 -0.076775 -0.169721 0.720588 13.72089 4.20196 6.55478 -0.148666 -1.471392 0.977077 12.31232 2.73422 6.11324 0.882817 1.933530 3.926087 12.03199 4.42531 7.79716 0.321423 -0.086115 0.337061 11.32648 0.54076 7.79882 1.093095 0.848371 1.113770 12.43954 0.32681 9.63295 0.604305 0.674343 -0.614614 10.80712 1.61766 9.68280 0.436335 0.286280 -0.296978 6.52389 1.77626 4.98773 -0.252941 0.252138 -1.585537 7.07919 3.69425 4.12494 0.166450 -1.649782 0.919216 7.60052 2.02756 2.86820 -1.164460 -1.165411 0.702107 8.92582 3.61774 2.22605 0.631397 -0.801717 1.457973 9.13125 4.58972 4.12260 -0.110357 -0.226794 0.566455 11.26432 1.71594 4.84253 -0.881029 -1.656194 -0.901898 2.53796 3.92564 18.01997 -3.696723 -4.000342 0.797384 1.28363 3.04488 1.57668 1.839159 -1.366517 -1.328515 2.81019 1.84772 0.64681 -3.397684 1.692432 -2.195101 18.12035 1.64746 2.13030 -0.543995 0.485988 1.109163 17.13792 0.40626 0.79926 1.983182 0.052367 -1.390135 1.41836 0.38316 1.49893 -1.610524 0.247229 -0.547095 ----------------------------------------------------------------------------------- total drift: 0.094372 0.038975 0.010156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3448.2861656787 eV energy without entropy= -3448.3348710406 energy(sigma->0) = -3448.30240080 d Force = 0.9336273E+01[-0.540E+02, 0.727E+02] d Energy = 0.1326399E+02-0.393E+01 d Force = 0.3310694E+04[ 0.298E+04, 0.364E+04] d Ewald = 0.3318113E+04-0.742E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -13.263986 1 .order -9.336273 -72.660417 53.987870 (g-gl).g = 0.112E+03 g.g = 0.118E+03 gl.gl = 0.296E+03 g(Force) = 0.118E+03 g(Stress)= 0.000E+00 ortho =-0.147E+02 gamma = 0.37998 trial = 0.64732 opt step = 0.39982 (harmonic = 0.37138) maximal distance =0.15623178 next E = -3458.387469 (d E = -23.36529) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.5873459E+01 (-0.1720278E+03) number of electron 1801.9999979 magnetization augmentation part 100.6361644 magnetization free energy = -0.345415961687E+04 energy without entropy= -0.345421781085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.4433917E+01 (-0.5779455E+01) number of electron 1801.9999982 magnetization augmentation part 100.8547105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7610 0.7610 free energy = -0.345859353436E+04 energy without entropy= -0.345863636737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.3758126E+00 (-0.1923706E+00) number of electron 1801.9999982 magnetization augmentation part 100.7110358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 1.1925 1.1925 free energy = -0.345821772174E+04 energy without entropy= -0.345826108937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1312390E+00 (-0.7174111E-01) number of electron 1801.9999981 magnetization augmentation part 100.6646323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 1.8008 1.1405 0.8648 free energy = -0.345808648272E+04 energy without entropy= -0.345814791186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.1509578E-01 (-0.2145608E-01) number of electron 1801.9999982 magnetization augmentation part 100.6596712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 2.2067 0.9330 0.9330 0.9026 free energy = -0.345807138695E+04 energy without entropy= -0.345810843797E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.3204800E-02 (-0.1545871E-01) number of electron 1801.9999982 magnetization augmentation part 100.6707981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 2.3112 1.0617 1.0617 0.9056 0.5170 free energy = -0.345807459175E+04 energy without entropy= -0.345813076548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.4546604E-02 (-0.2749235E-02) number of electron 1801.9999982 magnetization augmentation part 100.6674562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 2.3674 1.2234 1.2234 0.8482 0.8482 0.4943 free energy = -0.345807004514E+04 energy without entropy= -0.345812113398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.3351497E-04 (-0.7981554E-03) number of electron 1801.9999982 magnetization augmentation part 100.6652696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.4225 1.3473 1.3473 0.9114 0.9114 0.5130 0.5130 free energy = -0.345807001163E+04 energy without entropy= -0.345811262040E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 9) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.2733779E-03 (-0.2760840E-03) number of electron 1801.9999982 magnetization augmentation part 100.6703002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.4785 1.4270 1.4270 0.9868 0.9868 0.7870 0.5042 0.5042 free energy = -0.345806973825E+04 energy without entropy= -0.345811741322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2449473E-04 (-0.6569553E-04) number of electron 1801.9999982 magnetization augmentation part 100.6702059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.5294 1.4873 1.4873 1.0071 1.0071 0.8544 0.8544 0.5033 0.5033 free energy = -0.345806976274E+04 energy without entropy= -0.345811671666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 11) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.5058710E-04 (-0.1247769E-04) number of electron 1801.9999982 magnetization augmentation part 100.6696053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 2.5892 1.6580 1.4864 1.1268 1.1268 0.9030 0.9030 0.6865 0.5070 0.5070 free energy = -0.345806981333E+04 energy without entropy= -0.345811686297E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 12) --------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.5327424E-04 (-0.4267181E-05) number of electron 1801.9999982 magnetization augmentation part 100.6696640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 2.6099 2.0525 1.4304 1.1231 1.0463 1.0463 0.9028 0.9028 0.7166 0.5040 0.5040 free energy = -0.345806986660E+04 energy without entropy= -0.345811671176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5267006E-04 (-0.1565278E-05) number of electron 1801.9999982 magnetization augmentation part 100.6698423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 2.7468 2.4327 1.4710 1.4710 1.1052 1.1052 0.8918 0.8918 0.8419 0.7342 0.5034 0.5034 free energy = -0.345806991927E+04 energy without entropy= -0.345811692918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4805056E-04 (-0.1798449E-05) number of electron 1801.9999982 magnetization augmentation part 100.6699607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 3.2650 2.5279 1.6624 1.6624 1.1024 1.1024 0.9389 0.9389 0.8770 0.8770 0.7028 0.5035 0.5035 free energy = -0.345806996732E+04 energy without entropy= -0.345811689045E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 15) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2946304E-04 (-0.1611565E-05) number of electron 1801.9999982 magnetization augmentation part 100.6700831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 3.5867 2.5054 1.6819 1.6819 1.0148 1.0148 1.0912 1.0912 0.8566 0.8566 0.7698 0.7385 0.5034 0.5034 free energy = -0.345806999679E+04 energy without entropy= -0.345811691147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 16) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.8617208E-05 (-0.4858923E-06) number of electron 1801.9999982 magnetization augmentation part 100.6700831 magnetization free energy = -0.345807000541E+04 energy without entropy= -0.345811692097E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4321 2 -54.4686 3 -54.5225 4 -54.1695 5 -55.7106 6 -54.3161 7 -56.4722 8 -56.4681 9 -55.8494 10 -54.2995 11 -54.3422 12 -54.2229 13 -54.2758 14 -54.1658 15 -54.3452 16 -54.1332 17 -53.9133 18 -53.8992 19 -54.1142 20 -53.8928 21 -55.3775 22 -56.1455 23 -54.6875 24 -54.7734 25 -54.7033 26 -54.9107 27 -54.8656 28 -53.2865 29 -53.1847 30 -57.2056 31 -57.4029 32 -55.7252 33 -54.2580 34 -54.3717 35 -54.1537 36 -54.2441 37 -54.9821 38 -56.5994 39 -55.1068 40 -54.5946 41 -54.4432 42 -54.5058 43 -54.3904 44 -55.8133 45 -60.6890 46 -60.6456 47 -54.8471 48 -54.8259 49 -54.5028 50 -54.6186 51 -55.9079 52 -54.3254 53 -57.2385 54 -57.2350 55 -55.2416 56 -53.2925 57 -53.6155 58 -53.4025 59 -53.1030 60 -53.9059 61 -55.5397 62 -55.0673 63 -55.1605 64 -54.3402 65 -54.6453 66 -54.6074 67 -55.9710 68 -56.2764 69 -54.6960 70 -54.7728 71 -54.7788 72 -55.0181 73 -54.8828 74 -55.5609 75 -54.0067 76 -57.2369 77 -57.2564 78 -55.7314 79 -54.3815 80 -54.3160 81 -54.2337 82 -54.2677 83 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-0.706585 14.95307 5.72771 12.48595 -0.104665 0.024403 -0.683878 9.98963 3.01634 17.12944 0.410807 0.289232 -0.613598 10.89700 14.72833 3.81099 0.483246 -0.194403 -0.768852 17.06893 16.84460 6.19443 2.354109 0.504649 -0.314627 2.26029 17.65044 13.10648 -0.405456 0.002514 1.456884 9.50096 4.07430 9.86291 -0.473177 0.422103 0.811681 12.15012 12.46522 14.46252 0.169711 -0.163193 -0.320408 13.39874 12.57506 16.21894 0.473141 -0.133043 0.031430 13.26866 14.25236 14.87293 0.441658 0.492310 -0.095664 15.45374 10.28985 13.46226 -0.196330 0.458693 -0.014259 14.37763 10.35083 15.38116 -0.067476 0.402632 -0.126671 13.26988 10.26237 13.62310 -0.110482 0.610598 -0.697353 3.88478 17.64219 3.24805 -0.474030 -0.209559 0.359079 4.88211 15.85426 2.62039 -0.385036 -0.084808 0.809313 3.63960 15.85586 4.38547 -0.895872 -0.126375 0.848638 7.07882 16.96499 2.56713 -0.305069 -0.339584 1.621917 5.82941 0.23625 3.36935 1.450620 0.334083 0.985864 7.46173 17.93401 4.72061 1.026781 0.550210 -1.114346 4.20882 8.31787 18.28316 0.096272 0.106806 0.123330 5.52482 7.18149 1.30027 -0.538414 -0.659063 -0.430026 6.43296 8.35872 -0.08036 -0.194758 0.364712 -1.130717 4.31491 8.35397 15.55562 -0.199900 0.017330 0.012928 6.44710 8.44685 15.81518 0.316133 0.269855 -0.196988 5.59013 6.89528 14.55680 0.025116 -0.305437 -0.031104 13.67877 4.16880 6.56918 0.805425 -0.432333 0.609173 12.33505 2.74132 6.11036 -0.321243 1.215913 2.816122 11.98018 4.40898 7.77587 0.640387 0.063438 0.587328 11.31776 0.57968 7.81098 0.666249 0.203910 0.169839 12.39082 0.36831 9.60666 1.546058 -0.333220 0.081003 10.81446 1.66516 9.67033 0.082510 0.286410 -0.145689 6.56904 1.78380 5.01151 -1.292394 -0.599775 -1.978949 7.09345 3.65365 4.12720 -0.068318 -0.235528 0.649384 7.64807 2.06202 2.84320 -2.134066 -1.839181 0.407547 8.95696 3.54555 2.19951 0.723382 0.114970 1.762723 9.18341 4.56896 4.12559 -0.495023 -0.107930 0.412414 11.34575 1.72397 4.77563 -2.442169 -0.865067 0.115910 2.52852 3.93543 18.01298 -3.044201 -3.458482 0.672030 1.27843 3.03046 1.54125 1.884195 -0.090629 -1.158908 2.78473 1.92703 0.65264 -1.908041 0.216352 -2.028145 18.13794 1.69382 2.10945 -0.747301 -0.427467 1.056446 17.14652 0.40842 0.74677 1.655862 0.279904 -0.408692 1.40443 0.38217 1.40950 -1.059778 0.434299 0.906187 ----------------------------------------------------------------------------------- total drift: 0.044000 -0.055177 0.110489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3458.0700054052 eV energy without entropy= -3458.1169209731 energy(sigma->0) = -3458.08564393 d Force = 0.1022759E+02[-0.186E+00, 0.206E+02] d Energy = 0.9783840E+01 0.444E+00 d Force =-0.1189971E+04[-0.124E+04,-0.114E+04] d Ewald =-0.1190517E+04 0.546E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.1123148E+02 (-0.5542278E+03) number of electron 1801.9999902 magnetization augmentation part 101.7947088 magnetization free energy = -0.344683851371E+04 energy without entropy= -0.344688757865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1752200E+02 (-0.2140390E+02) number of electron 1801.9999903 magnetization augmentation part 102.2710818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 0.7960 free energy = -0.346436051043E+04 energy without entropy= -0.346440434533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1509851E+01 (-0.7657432E+00) number of electron 1801.9999903 magnetization augmentation part 101.9343026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 1.1434 1.1434 free energy = -0.346285065959E+04 energy without entropy= -0.346291656163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.1878649E+00 (-0.6388799E+00) number of electron 1801.9999903 magnetization augmentation part 101.7269297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 1.5474 1.1719 0.4677 free energy = -0.346266279474E+04 energy without entropy= -0.346272750572E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.3728820E+00 (-0.4996653E+00) number of electron 1801.9999902 magnetization augmentation part 101.7236657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 2.0696 0.9164 0.9164 0.3982 free energy = -0.346228991273E+04 energy without entropy= -0.346235479763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.3941883E-01 (-0.3823590E-01) number of electron 1801.9999903 magnetization augmentation part 101.6863831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.2110 1.0788 1.0788 0.9127 0.4036 free energy = -0.346225049391E+04 energy without entropy= -0.346230383778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 7) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2717837E-02 (-0.1581706E-01) number of electron 1801.9999902 magnetization augmentation part 101.7025253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 2.3066 1.1081 1.1081 0.9068 0.9068 0.4054 free energy = -0.346224777607E+04 energy without entropy= -0.346228698626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 8) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1169876E-02 (-0.2316438E-02) number of electron 1801.9999902 magnetization augmentation part 101.7045223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 2.3492 1.3549 0.4057 1.0315 1.0315 1.0055 1.0055 free energy = -0.346224660619E+04 energy without entropy= -0.346228988509E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 9) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.8098329E-04 (-0.7474328E-03) number of electron 1801.9999902 magnetization augmentation part 101.7024721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 2.4714 1.8112 0.4057 0.9420 0.9420 1.0453 1.0453 0.9315 free energy = -0.346224668718E+04 energy without entropy= -0.346228932179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 10) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.1371488E-03 (-0.1008678E-03) number of electron 1801.9999902 magnetization augmentation part 101.7036299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 2.5469 1.9926 0.4057 1.0323 1.0323 1.0701 1.0701 0.8858 0.8858 free energy = -0.346224682432E+04 energy without entropy= -0.346228937883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 11) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.2219866E-03 (-0.6379489E-04) number of electron 1801.9999902 magnetization augmentation part 101.7038802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 2.6425 2.0030 0.4057 1.2491 0.9750 0.9750 1.0702 0.8329 0.9116 0.9116 free energy = -0.346224704631E+04 energy without entropy= -0.346228831670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 12) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1721202E-03 (-0.1318162E-04) number of electron 1801.9999902 magnetization augmentation part 101.7041974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 2.7199 2.0829 1.6283 0.9836 0.9836 0.4057 0.9281 0.9281 1.0825 1.0048 0.5833 free energy = -0.346224721843E+04 energy without entropy= -0.346228938889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 13) --------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.1915360E-03 (-0.8093837E-05) number of electron 1801.9999902 magnetization augmentation part 101.7041980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 2.8172 2.4163 1.7529 1.2631 1.0175 1.0175 0.8967 0.8967 0.9776 0.8363 0.4057 0.5364 free energy = -0.346224740997E+04 energy without entropy= -0.346228924269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 14) --------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) :-0.1664029E-03 (-0.7035148E-05) number of electron 1801.9999902 magnetization augmentation part 101.7039904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 3.3587 2.4760 1.6636 1.5631 0.9856 0.9856 0.9429 0.9429 0.9927 0.9927 0.9041 0.4057 0.5170 free energy = -0.346224757637E+04 energy without entropy= -0.346228960605E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 15) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.1072198E-03 (-0.3832883E-05) number of electron 1801.9999902 magnetization augmentation part 101.7037462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 3.9276 2.5333 1.8577 1.5431 1.0171 1.0171 1.1009 0.9060 0.9060 0.9372 0.9372 0.9074 0.4057 0.5144 free energy = -0.346224768359E+04 energy without entropy= -0.346228954043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4514646E-04 (-0.1853610E-05) number of electron 1801.9999902 magnetization augmentation part 101.7038041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 4.4731 2.5525 1.9274 1.5549 1.0164 1.0164 0.9906 0.9906 1.1118 0.9036 0.9036 0.9630 0.9036 0.4057 0.5148 free energy = -0.346224772874E+04 energy without entropy= -0.346228955034E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 17) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2250576E-04 (-0.3941536E-06) number of electron 1801.9999902 magnetization augmentation part 101.7038371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 4.9557 2.6477 2.2334 1.5599 1.5599 1.0379 1.0379 0.9402 0.9402 0.9339 0.9339 1.0658 0.9987 0.8865 0.4057 0.5153 free energy = -0.346224775124E+04 energy without entropy= -0.346228958114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 18) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2062711E-04 (-0.3145292E-06) number of electron 1801.9999902 magnetization augmentation part 101.7038650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 5.3226 2.6915 2.3798 1.6681 1.6681 1.0262 1.0262 0.4057 1.0060 1.0060 0.9167 0.9167 1.0473 1.0473 0.8585 0.8585 0.5152 free energy = -0.346224777187E+04 energy without entropy= -0.346228961122E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 19) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.6035189E-05 (-0.1406660E-06) number of electron 1801.9999902 magnetization augmentation part 101.7038650 magnetization free energy = -0.346224777790E+04 energy without entropy= -0.346228962824E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.1676 2 -54.1497 3 -54.2818 4 -53.8938 5 -55.5522 6 -54.1359 7 -56.5274 8 -56.3050 9 -55.6412 10 -53.6925 11 -53.8846 12 -53.8136 13 -53.8468 14 -53.9318 15 -54.2502 16 -54.0745 17 -53.7441 18 -53.7574 19 -54.0446 20 -53.8441 21 -55.2816 22 -56.1408 23 -54.7161 24 -54.7409 25 -54.7159 26 -54.8757 27 -54.8156 28 -53.2361 29 -53.1710 30 -57.2017 31 -57.3798 32 -55.5908 33 -54.1868 34 -54.2799 35 -54.0385 36 -54.1621 37 -54.8409 38 -56.4598 39 -54.9800 40 -54.5093 41 -54.3551 42 -54.4410 43 -54.3304 44 -55.7013 45 -60.6794 46 -60.5948 47 -54.7177 48 -54.6790 49 -54.4194 50 -54.4919 51 -55.8012 52 -54.2249 53 -57.3916 54 -57.2855 55 -55.2246 56 -53.3064 57 -53.5862 58 -53.4233 59 -53.1441 60 -53.8943 61 -55.3685 62 -54.7202 63 -54.5586 64 -54.1320 65 -54.4801 66 -54.5609 67 -55.7747 68 -56.0670 69 -54.6151 70 -54.6317 71 -54.6409 72 -54.8664 73 -54.7032 74 -55.2973 75 -53.9754 76 -57.2694 77 -57.0900 78 -55.5528 79 -54.2600 80 -54.1663 81 -54.0355 82 -54.0920 83 -54.6514 84 -55.7206 85 -54.6476 86 -54.2339 87 -54.1582 88 -54.2416 89 -54.1969 90 -55.4871 91 -60.3735 92 -60.2315 93 -54.7541 94 -54.6105 95 -54.6175 96 -54.4612 97 -56.1688 98 -54.6652 99 -57.1543 100 -57.1676 101 -55.6373 102 -54.0932 103 -54.1728 104 -54.2531 105 -54.2524 106 -54.4377 107 -54.6759 108 -54.5027 109 -54.1419 110 -54.3837 111 -54.4567 112 -54.5124 113 -55.9661 114 -56.0108 115 -54.5203 116 -54.6022 117 -54.3464 118 -54.9067 119 -55.2862 120 -53.6959 121 -53.4563 122 -57.1662 123 -56.9632 124 -55.9974 125 -54.5045 126 -54.4080 127 -55.0033 128 -54.7438 129 -55.3401 130 -56.6343 131 -54.9768 132 -54.3654 133 -54.3502 134 -54.3654 135 -54.3010 136 -55.7377 137 -60.3442 138 -60.5404 139 -55.1006 140 -54.9850 141 -54.6966 142 -54.9649 143 -56.2834 144 -54.4762 145 -57.6159 146 -57.7737 147 -55.8539 148 -54.1587 149 -54.1520 150 -54.4827 151 -54.2342 152 -54.4070 153 -54.4780 154 -54.2476 155 -54.0303 156 -54.2919 157 -54.0523 158 -54.1283 159 -55.6502 160 -56.0771 161 -54.5809 162 -54.5298 163 -54.7182 164 -54.7086 165 -54.5510 166 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10.93540 14.71061 3.78270 -0.298512 1.538727 -0.344162 17.11210 16.91485 6.17097 1.506612 0.100293 0.921743 2.25803 17.59412 13.12689 0.133405 1.447888 -0.171169 9.46676 4.09349 9.88991 0.160753 -0.203083 -0.476381 12.14426 12.46291 14.45330 0.340041 0.201614 0.060606 13.40695 12.57497 16.23400 0.172372 0.135585 -0.394342 13.27724 14.28099 14.87840 0.067256 0.072601 0.105719 15.45132 10.29775 13.45507 -0.402998 0.003622 0.238624 14.36287 10.34485 15.39579 -0.362805 0.068148 -0.583539 13.24811 10.26733 13.58001 0.267831 0.315088 -0.036615 3.83613 17.63225 3.25103 -0.312963 -0.538996 -0.036628 4.86312 15.82764 2.62215 -1.040942 -0.465052 0.361128 3.57430 15.85094 4.43073 -1.177021 -0.450789 0.076853 7.06274 16.93337 2.61660 -0.510364 0.025724 1.113727 5.85828 0.26586 3.43263 -0.391499 0.137358 -0.506459 7.45386 17.95889 4.66142 1.127568 0.030103 0.071784 4.21602 8.33141 18.29521 0.495559 0.336066 -0.003204 5.50517 7.19318 1.29034 0.584135 0.082631 -0.449481 6.46364 8.42384 -0.15336 -0.625425 -0.136187 0.165253 4.29997 8.36930 15.54331 0.370622 -0.111826 -0.007099 6.45928 8.47144 15.79381 0.023053 0.229995 -0.519016 5.59370 6.88828 14.53952 -0.033544 0.282402 0.506461 13.74757 4.19220 6.57117 0.017741 -0.931098 0.189883 12.30120 2.76870 6.19470 -0.135440 0.451702 0.733415 12.05470 4.42847 7.81584 0.050237 0.425508 -0.305302 11.34641 0.54345 7.80272 0.926053 0.176281 1.146015 12.48811 0.31381 9.63744 -0.011628 0.066319 -0.201204 10.80890 1.62203 9.67962 0.746238 -0.611119 0.055665 6.48293 1.75835 4.92872 -0.077393 0.859152 -0.754714 7.07606 3.69077 4.14349 -0.101458 -1.172256 0.546913 7.53509 1.97170 2.88200 0.384661 -0.120690 1.361199 8.94413 3.62696 2.27906 -0.090088 -0.943384 1.052700 9.11271 4.58830 4.13424 -0.281473 -0.323222 0.238532 11.18723 1.69034 4.85135 0.786053 -1.065350 -0.379991 2.45094 3.82509 18.03992 0.457005 1.277742 -1.465665 1.33840 3.04344 1.54616 1.521112 -1.359443 -1.437057 2.75725 1.84748 0.58784 -0.730205 -0.340853 -1.119247 18.09736 1.63134 2.16248 -0.523075 0.878018 1.677423 17.18497 0.41416 0.79176 2.330573 -0.433248 -1.515848 1.38894 0.39576 1.53237 -1.507884 -0.444523 -0.459513 ----------------------------------------------------------------------------------- total drift: 0.031256 0.061164 -0.034925 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3462.2477779048 eV energy without entropy= -3462.2896282379 energy(sigma->0) = -3462.26172802 d Force = 0.1268707E+01[-0.363E+02, 0.388E+02] d Energy = 0.4177772E+01-0.291E+01 d Force = 0.1786928E+04[ 0.161E+04, 0.196E+04] d Ewald = 0.1790668E+04-0.374E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.177772 1 .order -1.268707 -38.797681 36.260267 (g-gl).g = 0.528E+02 g.g = 0.646E+02 gl.gl = 0.118E+03 g(Force) = 0.646E+02 g(Stress)= 0.000E+00 ortho = 0.753E+00 gamma = 0.44785 trial = 0.59782 opt step = 0.34301 (harmonic = 0.30901) maximal distance =0.08251967 next E = -3469.750061 (d E = -11.68006) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.5279425E+01 (-0.1022513E+03) number of electron 1801.9999883 magnetization augmentation part 101.2911089 magnetization free energy = -0.346752719656E+04 energy without entropy= -0.346757604103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.2486892E+01 (-0.3353695E+01) number of electron 1801.9999883 magnetization augmentation part 101.2737432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 0.8510 free energy = -0.347001408845E+04 energy without entropy= -0.347006760459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2555571E+00 (-0.1189524E+00) number of electron 1801.9999883 magnetization augmentation part 101.2298069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 free energy = -0.346975853135E+04 energy without entropy= -0.346981646175E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.7768282E-01 (-0.4701768E-01) number of electron 1801.9999883 magnetization augmentation part 101.1800739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.1308 0.9328 0.9328 free energy = -0.346968084852E+04 energy without entropy= -0.346973943840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.2421655E-02 (-0.1155827E-01) number of electron 1801.9999883 magnetization augmentation part 101.2095549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.3228 1.0083 1.0083 0.8840 free energy = -0.346967842687E+04 energy without entropy= -0.346974160705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 6) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.1043078E-03 (-0.6293184E-02) number of electron 1801.9999884 magnetization augmentation part 101.2102975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 2.3554 1.1098 1.1098 0.8318 0.5478 free energy = -0.346967853118E+04 energy without entropy= -0.346973506611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 7) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1514508E-02 (-0.3033410E-02) number of electron 1801.9999883 magnetization augmentation part 101.2171018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 2.4062 1.1969 1.1969 0.8848 0.8848 0.4156 free energy = -0.346967701667E+04 energy without entropy= -0.346973957324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4437520E-03 (-0.2793606E-03) number of electron 1801.9999883 magnetization augmentation part 101.2184224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 2.4375 1.3266 1.3266 1.0429 1.0429 0.9166 0.4168 free energy = -0.346967657292E+04 energy without entropy= -0.346973750590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1251069E-03 (-0.1740728E-03) number of electron 1801.9999883 magnetization augmentation part 101.2167918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.4975 1.4643 1.4193 0.9786 0.9786 0.9026 0.9026 0.4188 free energy = -0.346967669802E+04 energy without entropy= -0.346973753029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 10) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.7122342E-04 (-0.3231994E-04) number of electron 1801.9999883 magnetization augmentation part 101.2160390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 2.5620 1.8218 1.3123 1.0434 1.0434 0.9138 0.8830 0.8830 0.4189 free energy = -0.346967676925E+04 energy without entropy= -0.346973747216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 11) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.9061296E-04 (-0.1575481E-04) number of electron 1801.9999883 magnetization augmentation part 101.2165005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.6450 1.9852 1.4519 1.0066 1.0066 1.0343 0.9034 0.9034 0.8161 0.4190 free energy = -0.346967685986E+04 energy without entropy= -0.346973783469E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 12) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.8503397E-04 (-0.3050606E-05) number of electron 1801.9999883 magnetization augmentation part 101.2165758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 2.6775 2.2570 1.4096 1.4096 1.0002 1.0002 0.4190 0.8891 0.8891 0.8723 0.7488 free energy = -0.346967694489E+04 energy without entropy= -0.346973777765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.6595768E-04 (-0.2277709E-05) number of electron 1801.9999883 magnetization augmentation part 101.2166377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 2.9599 2.4462 1.5305 1.5305 1.0278 1.0278 0.8959 0.8959 0.9031 0.9031 0.4190 0.6768 free energy = -0.346967701085E+04 energy without entropy= -0.346973792933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5502833E-04 (-0.1472568E-05) number of electron 1801.9999883 magnetization augmentation part 101.2165578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 3.5628 2.5474 1.6590 1.6590 1.0213 1.0213 0.4190 1.0589 1.0589 0.9121 0.9121 0.9007 0.6722 free energy = -0.346967706588E+04 energy without entropy= -0.346973796412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3114624E-04 (-0.9931217E-06) number of electron 1801.9999883 magnetization augmentation part 101.2165331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 4.1560 2.5621 1.9239 1.0348 1.0348 1.2608 1.2608 1.1335 0.9192 0.9192 0.4190 0.8834 0.7466 0.6836 free energy = -0.346967709703E+04 energy without entropy= -0.346973801940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 16) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1029886E-04 (-0.3602127E-06) number of electron 1801.9999883 magnetization augmentation part 101.2165554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 4.4041 2.5642 2.1203 1.4448 1.4448 1.0554 1.0554 0.4190 1.0150 1.0150 0.8934 0.8934 0.9554 0.9554 0.6677 free energy = -0.346967710732E+04 energy without entropy= -0.346973803385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 17) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7844108E-05 (-0.1537165E-06) number of electron 1801.9999883 magnetization augmentation part 101.2165554 magnetization free energy = -0.346967711517E+04 energy without entropy= -0.346973803967E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2578 2 -54.2597 3 -54.3659 4 -53.9855 5 -55.5899 6 -54.1877 7 -56.4239 8 -56.3559 9 -55.6164 10 -53.8527 11 -53.9983 12 -53.9046 13 -53.9524 14 -53.9610 15 -54.2509 16 -54.0804 17 -53.8058 18 -53.8023 19 -54.0491 20 -53.8414 21 -55.3085 22 -56.1379 23 -54.6989 24 -54.7470 25 -54.7019 26 -54.8790 27 -54.8266 28 -53.2304 29 -53.1357 30 -57.1788 31 -57.3702 32 -55.6393 33 -54.2060 34 -54.3099 35 -54.0788 36 -54.1885 37 -54.8932 38 -56.5157 39 -55.0347 40 -54.5459 41 -54.3950 42 -54.4693 43 -54.3581 44 -55.7532 45 -60.6796 46 -60.6159 47 -54.7882 48 -54.7568 49 -54.4684 50 -54.5548 51 -55.8593 52 -54.2790 53 -57.3120 54 -57.2589 55 -55.2441 56 -53.3162 57 -53.6115 58 -53.4154 59 -53.1176 60 -53.9186 61 -55.5008 62 -54.9012 63 -54.8863 64 -54.2810 65 -54.5775 66 -54.6367 67 -55.9164 68 -56.1825 69 -54.6757 70 -54.7129 71 -54.7231 72 -54.9531 73 -54.8024 74 -55.4933 75 -54.0194 76 -57.2662 77 -57.1747 78 -55.6547 79 -54.3406 80 -54.2617 81 -54.1428 82 -54.1890 83 -54.7776 84 -55.8857 85 -54.7542 86 -54.3095 87 -54.2343 88 -54.3130 89 -54.2446 90 -55.5557 91 -60.5439 92 -60.2560 93 -54.7855 94 -54.6095 95 -54.6249 96 -54.4345 97 -56.1780 98 -54.6467 99 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14.54688 -0.008789 0.037222 0.289199 13.71824 4.18223 6.57032 0.352939 -0.729131 0.361941 12.31562 2.75703 6.15875 -0.179739 0.772213 1.626251 12.02294 4.42016 7.79880 0.272989 0.277260 0.041731 11.33420 0.55889 7.80624 0.812148 0.181785 0.734702 12.44664 0.33704 9.62432 0.625149 -0.077235 -0.096303 10.81127 1.64042 9.67566 0.481815 -0.251809 -0.035856 6.51963 1.76920 4.96400 -0.559864 0.206500 -1.326526 7.08347 3.67495 4.13655 -0.055195 -0.783172 0.593441 7.58324 2.01020 2.86546 -0.664028 -0.842870 0.924282 8.94960 3.59226 2.24515 0.310526 -0.615312 1.658736 9.14285 4.58006 4.13056 -0.387142 -0.285934 0.274469 11.25480 1.70467 4.81908 -0.612225 -1.019846 -0.112965 2.48401 3.87212 18.02844 -1.264672 -1.201675 -0.301792 1.31284 3.03791 1.54407 1.624531 -0.971115 -1.596448 2.76896 1.88139 0.61546 -1.235358 -0.106134 -1.537959 18.11466 1.65797 2.13987 -0.571984 0.338283 1.404745 17.16858 0.41171 0.77259 2.125793 -0.024631 -1.030379 1.39554 0.38997 1.48000 -1.348292 -0.050472 0.137212 ----------------------------------------------------------------------------------- total drift: 0.096821 0.045405 -0.008125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3469.6771151687 eV energy without entropy= -3469.7380396733 energy(sigma->0) = -3469.69742334 d Force = 0.7714660E+01[-0.258E-01, 0.155E+02] d Energy = 0.7429337E+01 0.285E+00 d Force =-0.7206423E+03[-0.753E+03,-0.688E+03] d Ewald =-0.7209787E+03 0.336E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5589657E+01 (-0.3713151E+03) number of electron 1802.0000146 magnetization augmentation part 100.9587588 magnetization free energy = -0.346408744994E+04 energy without entropy= -0.346415000653E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1173392E+02 (-0.1438650E+02) number of electron 1802.0000142 magnetization augmentation part 101.1665619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 0.7466 free energy = -0.347582137131E+04 energy without entropy= -0.347588091013E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.7556390E+00 (-0.5268120E+00) number of electron 1802.0000141 magnetization augmentation part 101.0487391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.0479 1.0479 free energy = -0.347506573235E+04 energy without entropy= -0.347512518326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.6317576E-01 (-0.4751253E+00) number of electron 1802.0000137 magnetization augmentation part 100.8626955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 1.5403 1.2387 0.4298 free energy = -0.347500255658E+04 energy without entropy= -0.347506437233E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.3482737E+00 (-0.3556663E+00) number of electron 1802.0000137 magnetization augmentation part 100.8318545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 2.0830 0.9617 0.8571 0.3986 free energy = -0.347465428289E+04 energy without entropy= -0.347471046432E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 6) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1660166E-01 (-0.2902403E-01) number of electron 1802.0000137 magnetization augmentation part 100.8494042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 2.1679 1.0890 1.0890 0.9717 0.3997 free energy = -0.347463768123E+04 energy without entropy= -0.347470069677E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 7) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.4928531E-02 (-0.1533336E-01) number of electron 1802.0000138 magnetization augmentation part 100.8785895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 2.3302 0.4014 1.0460 1.0460 0.9856 0.9856 free energy = -0.347463275270E+04 energy without entropy= -0.347469182947E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 8) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6697355E-04 (-0.2195574E-02) number of electron 1802.0000138 magnetization augmentation part 100.8770968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.3550 0.4013 1.0927 1.0927 1.1712 1.1712 0.9245 free energy = -0.347463281968E+04 energy without entropy= -0.347469179498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 9) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.3227423E-03 (-0.7299514E-03) number of electron 1802.0000138 magnetization augmentation part 100.8761177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 2.4239 1.6059 0.4013 0.9638 0.9638 1.0542 1.0081 0.9200 free energy = -0.347463314242E+04 energy without entropy= -0.347469369257E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 10) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.2149618E-03 (-0.1328357E-03) number of electron 1802.0000138 magnetization augmentation part 100.8746441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 2.5242 1.8395 0.9932 0.9932 0.4013 1.1811 0.9118 0.9118 0.8358 free energy = -0.347463335738E+04 energy without entropy= -0.347469279449E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 11) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.1969693E-03 (-0.6200349E-04) number of electron 1802.0000138 magnetization augmentation part 100.8755877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 2.5589 1.9734 0.4013 1.0280 1.0280 1.2134 1.0543 0.9276 0.9276 0.6844 free energy = -0.347463355435E+04 energy without entropy= -0.347469324712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 12) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.2490417E-03 (-0.2428041E-04) number of electron 1802.0000138 magnetization augmentation part 100.8762637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2033 2.5778 2.1340 1.5807 0.9740 0.9740 0.4013 1.1212 0.9345 0.9345 0.9513 0.6533 free energy = -0.347463380339E+04 energy without entropy= -0.347469329682E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 13) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.1999131E-03 (-0.6207407E-05) number of electron 1802.0000138 magnetization augmentation part 100.8763941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 2.9158 2.4953 1.7696 1.0287 1.0287 1.2611 0.4013 0.9153 0.9153 0.9440 0.8958 0.6609 free energy = -0.347463400330E+04 energy without entropy= -0.347469365573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 14) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1609032E-03 (-0.9637715E-05) number of electron 1802.0000138 magnetization augmentation part 100.8759840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 3.2708 2.5230 1.6546 1.5449 0.9921 0.9921 0.4013 0.9700 0.9700 0.9462 0.9132 0.9132 0.6654 free energy = -0.347463416421E+04 energy without entropy= -0.347469395159E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 15) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.6493473E-04 (-0.6106686E-05) number of electron 1802.0000138 magnetization augmentation part 100.8759470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 3.5211 2.5059 1.7365 1.4559 0.9818 0.9818 0.4013 0.9828 0.9828 0.8955 0.8955 0.9504 0.6487 0.5594 free energy = -0.347463422914E+04 energy without entropy= -0.347469398445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 16) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1728811E-04 (-0.6907390E-06) number of electron 1802.0000138 magnetization augmentation part 100.8759763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 4.0827 2.5450 1.7780 1.7780 0.4013 1.0080 1.0080 0.9894 0.9894 0.9086 0.9086 1.0428 1.0428 0.9765 0.6697 free energy = -0.347463424643E+04 energy without entropy= -0.347469400133E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 17) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3019616E-04 (-0.6847716E-06) number of electron 1802.0000138 magnetization augmentation part 100.8760037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 4.6556 2.5693 2.0983 1.7576 1.0127 1.0127 0.4013 1.1806 1.1806 0.9202 0.9202 0.8845 0.8845 0.9254 0.9254 0.6691 free energy = -0.347463427663E+04 energy without entropy= -0.347469402073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 18) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1384167E-04 (-0.4061796E-06) number of electron 1802.0000138 magnetization augmentation part 100.8760302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 5.1152 2.6060 2.3352 1.6383 1.4201 1.0237 1.0237 0.4013 0.8878 0.8878 1.0644 1.0644 0.9251 0.9251 0.8274 0.8274 0.6707 free energy = -0.347463429047E+04 energy without entropy= -0.347469404355E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 19) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6124857E-05 (-0.1091037E-06) number of electron 1802.0000138 magnetization augmentation part 100.8760302 magnetization free energy = -0.347463429659E+04 energy without entropy= -0.347469405396E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.3354 2 -54.3441 3 -54.4334 4 -53.9535 5 -55.6736 6 -54.2257 7 -56.2462 8 -56.3726 9 -55.6073 10 -53.5385 11 -53.7559 12 -53.6959 13 -53.7777 14 -53.8535 15 -54.3167 16 -54.2412 17 -53.9236 18 -53.9310 19 -54.2132 20 -54.0228 21 -55.5140 22 -56.4938 23 -55.0380 24 -55.0865 25 -55.0545 26 -55.2935 27 -55.2295 28 -53.3307 29 -53.2241 30 -57.1688 31 -57.3954 32 -55.7209 33 -54.2011 34 -54.2628 35 -54.1027 36 -54.1741 37 -54.8450 38 -56.2939 39 -54.9226 40 -54.4285 41 -54.2798 42 -54.3485 43 -54.2611 44 -55.7281 45 -60.6609 46 -60.6121 47 -55.0544 48 -54.9938 49 -54.7097 50 -54.7379 51 -56.0032 52 -54.4382 53 -57.2421 54 -57.1520 55 -55.3734 56 -53.5565 57 -53.7884 58 -53.6519 59 -53.3379 60 -54.0664 61 -55.4144 62 -54.8013 63 -54.5959 64 -54.2152 65 -54.5002 66 -54.6376 67 -55.8357 68 -56.2564 69 -54.8245 70 -54.8693 71 -54.8618 72 -55.1687 73 -55.0201 74 -55.1400 75 -54.0383 76 -57.2168 77 -57.0656 78 -55.7025 79 -54.3132 80 -54.1911 81 -54.1023 82 -54.1572 83 -54.7279 84 -55.7209 85 -54.6821 86 -54.2442 87 -54.1598 88 -54.2615 89 -54.2211 90 -55.6054 91 -60.4035 92 -60.4119 93 -54.8667 94 -54.7121 95 -54.7210 96 -54.5647 97 -56.3364 98 -54.6943 99 -56.9663 100 -57.0128 101 -55.8238 102 -54.2520 103 -54.3643 104 -54.4222 105 -54.4258 106 -54.5955 107 -54.7790 108 -54.6332 109 -54.2898 110 -54.4987 111 -54.5690 112 -54.6421 113 -56.0791 114 -56.0024 115 -54.5699 116 -54.6330 117 -54.3294 118 -54.8936 119 -55.4009 120 -53.7907 121 -53.5305 122 -56.8885 123 -56.9423 124 -56.0565 125 -54.5628 126 -54.4498 127 -55.0085 128 -54.7260 129 -55.3815 130 -56.6028 131 -55.0974 132 -54.4859 133 -54.4743 134 -54.4519 135 -54.4533 136 -55.9660 137 -60.4272 138 -60.6161 139 -55.4721 140 -55.2971 141 -54.9611 142 -55.2390 143 -56.5155 144 -54.7454 145 -57.7037 146 -57.6467 147 -56.0124 148 -54.3161 149 -54.2876 150 -54.6133 151 -54.3637 152 -54.5300 153 -54.5851 154 -54.2976 155 -54.0640 156 -54.3059 157 -54.0995 158 -54.1705 159 -55.6992 160 -56.1350 161 -54.6223 162 -54.5840 163 -54.7699 164 -54.8145 165 -54.6539 166 -53.6164 167 -53.5604 168 -56.8165 169 -56.8926 170 -54.9748 171 -53.5233 172 -53.5800 173 -53.5784 174 -53.6384 175 -54.0150 176 -55.8930 177 -54.6471 178 -54.1968 179 -54.2639 180 -54.3418 181 -54.4936 182 -55.7976 183 -60.3371 184 -60.2943 185 -54.9857 186 -54.8305 187 -54.7589 188 -54.7488 189 -56.1131 190 -54.7260 191 -56.7876 192 -57.0851 193 -55.4828 194 -54.0278 195 -53.8961 196 -54.0326 197 -53.8489 198 -54.0042 199 -54.2747 200 -54.3642 201 -54.2759 202 -54.4942 203 -54.1983 204 -54.3937 205 -55.9012 206 -56.3537 207 -54.5643 208 -54.5581 209 -54.9177 210 -55.1406 211 -54.9475 212 -52.9387 213 -53.4105 214 -57.2277 215 -57.0599 216 -55.5139 217 -54.4179 218 -54.2904 219 -54.4892 220 -54.8101 221 -55.9408 222 -56.0517 223 -54.4728 224 -54.1520 225 -54.1479 226 -53.5119 227 -54.0093 228 -55.6980 229 -58.7733 230 -60.1198 231 -55.1637 232 -54.9829 233 -54.7248 234 -54.9149 235 -56.2871 236 -54.7565 237 -56.9644 238 -57.1232 239 -55.6452 240 -54.0808 241 -54.0142 242 -54.2155 243 -54.0563 244 -54.1900 245 -54.4418 246 -54.2578 247 -54.1355 248 -54.1977 249 -54.0279 250 -54.1394 251 -55.5328 252 -56.1420 253 -54.6170 254 -54.6370 255 -54.8705 256 -55.1144 257 -54.9641 258 -53.5117 259 -53.5777 260 -56.9834 261 -57.1035 262 -55.6870 263 -54.9759 264 -55.0529 265 -54.6853 266 -55.4242 267 -56.8002 268 -56.6973 269 -54.9368 270 -54.1856 271 -54.1898 272 -54.1288 273 -54.0393 274 -54.4410 275 -58.8820 276 -60.8673 277 -37.8415 278 -37.0350 279 -37.7482 280 -37.5915 281 -37.5344 282 -38.4844 283 -38.5260 284 -38.4991 285 -38.0393 286 -38.2074 287 -38.2906 288 -38.5374 289 -38.1382 290 -38.6230 291 -36.7272 292 -36.5565 293 -36.8371 294 -37.9856 295 -37.5044 296 -37.2494 297 -37.6818 298 -37.3263 299 -37.5117 300 -38.0112 301 -37.3567 302 -37.9161 303 -37.7320 304 -37.3425 305 -38.4783 306 -38.9783 307 -38.5302 308 -37.7892 309 -38.0757 310 -37.7129 311 -38.4900 312 -38.4287 313 -38.3093 314 -38.0624 315 -37.1530 316 -38.0287 317 -38.1733 318 -38.2792 319 -37.3570 320 -39.9260 321 -38.6813 322 -37.8473 323 -37.5396 324 -38.0002 325 -37.7440 326 -37.5987 327 -37.3204 328 -37.8053 329 -37.1818 330 -37.5662 331 -37.7662 332 -37.4832 333 -37.7546 334 -38.4129 335 -37.9906 336 -38.1654 337 -38.0506 338 -38.0408 339 -37.9085 340 -37.9065 341 -38.0203 342 -37.9922 343 -38.3688 344 -38.0574 345 -38.2759 346 -37.8231 347 -37.2099 348 -37.1769 349 -37.0302 350 -36.7789 351 -37.4289 352 -37.0736 353 -38.1336 354 -38.2365 355 -38.6984 356 -37.8724 357 -37.5813 358 -37.7183 359 -38.1798 360 -37.5214 361 -38.4570 362 -38.1750 363 -38.4326 364 -38.0654 365 -38.1698 366 -37.7587 367 -37.6045 368 -37.7275 369 -37.4921 370 -37.8007 371 -38.2748 372 -38.1342 373 -38.2979 374 -37.9734 375 -37.5870 376 -37.4502 377 -37.3589 378 -37.2712 379 -37.1071 380 -37.4039 381 -37.5851 382 -36.8451 383 -37.4870 384 -37.2525 385 -37.3435 386 -37.4632 387 -37.6340 388 -37.6115 389 -37.8518 390 -37.9900 391 -38.3069 392 -37.2840 393 -37.3731 394 -37.8404 395 -37.4920 396 -38.1569 397 -37.7157 398 -37.8225 399 -37.9806 400 -37.9157 401 -38.2549 402 -38.0874 403 -36.5033 404 -37.2424 405 -36.8788 406 -37.2661 407 -37.3530 408 -37.0317 409 -37.8153 410 -37.3625 411 -37.5756 412 -38.6901 413 -37.2134 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occupancy for first ion, spin component: 1 8.568 -3.879 0.098 -0.015 0.100 0.011 0.004 0.016 -3.879 1.842 -0.067 0.002 -0.067 -0.005 -0.005 -0.009 0.098 -0.067 1.697 -0.010 -0.206 0.150 -0.002 -0.031 -0.015 0.002 -0.010 1.929 -0.033 -0.002 0.185 -0.003 0.100 -0.067 -0.206 -0.033 1.299 -0.031 -0.003 0.093 0.011 -0.005 0.150 -0.002 -0.031 0.015 -0.000 -0.004 0.004 -0.005 -0.002 0.185 -0.003 -0.000 0.020 -0.000 0.016 -0.009 -0.031 -0.003 0.093 -0.004 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 40535.77117 -2571.24087 7575.32719 -481.32521 -2823.04550 -521.09737 Hartree 68303.54602 22904.10764 35364.72424 760.34656 -2175.32893 -885.45416 E(xc) -7485.47316 -7468.26489 -7479.68235 -7.06949 -3.94377 3.37523 Local ************-42728.55617-65560.62042 -417.46232 4871.01916 1449.32355 n-local -3916.93014 -3934.11105 -3937.28021 -0.86497 15.35783 1.17639 augment 804.54330 802.86591 805.59430 3.41888 1.58000 2.07077 Kinetic 31117.60654 30802.90321 31076.73275 170.28402 123.05891 -72.75280 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 206.1607518 180.0751634 217.1668809 27.3274724 8.6977139 -23.3584007 in kB 53.8331033 47.0215829 56.7070455 7.1358036 2.2711643 -6.0993918 external PRESSURE = 52.5205772 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 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14.54272 0.030914 0.391461 0.183689 13.76912 4.18015 6.57982 0.392168 -0.539572 -0.363277 12.29045 2.79170 6.24837 -1.140809 -0.698050 -1.664537 12.07555 4.43863 7.82463 0.061584 0.426776 -0.778854 11.37057 0.54049 7.81788 0.548724 -0.503364 0.595778 12.52148 0.30135 9.64128 -0.055915 -0.548603 0.200839 10.81880 1.60782 9.68062 0.817700 -1.042905 0.131545 6.45325 1.75807 4.88219 -0.305490 0.945841 0.177163 7.07138 3.68018 4.16023 -0.386095 -0.437744 0.249055 7.49775 1.93474 2.91072 1.043565 0.218317 0.865436 8.94871 3.62889 2.33254 -1.085996 -0.334403 -0.982551 9.09000 4.58557 4.14221 -0.293613 -0.263132 0.220468 11.14215 1.66046 4.86363 1.554479 -0.716273 0.192917 2.40684 3.77601 18.03832 1.189604 2.451435 -2.197290 1.38725 3.02382 1.51068 0.843922 -0.591420 1.838612 2.72365 1.82944 0.54002 1.037667 -2.184143 -0.522733 18.07633 1.62680 2.20495 -0.606244 1.137560 1.660388 17.24104 0.41473 0.77707 1.797738 -0.873240 -1.335026 1.35512 0.39728 1.55962 -1.431880 -0.786413 -0.334892 ----------------------------------------------------------------------------------- total drift: -0.007024 0.034918 -0.108495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3474.6342965926 eV energy without entropy= -3474.6940539627 energy(sigma->0) = -3474.65421572 d Force = 0.5499705E+01[-0.144E+02, 0.254E+02] d Energy = 0.4957181E+01 0.543E+00 d Force = 0.2130626E+04[ 0.203E+04, 0.223E+04] d Ewald = 0.2129173E+04 0.145E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.957181 1 .order -5.499705 -25.421654 14.422243 (g-gl).g = 0.508E+02 g.g = 0.536E+02 gl.gl = 0.646E+02 g(Force) = 0.536E+02 g(Stress)= 0.000E+00 ortho = 0.101E+00 gamma = 0.78643 trial = 0.47318 opt step = 0.29278 (harmonic = 0.30190) maximal distance =0.09969467 next E = -3477.413532 (d E = -7.73642) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1539506E+01 (-0.5460009E+02) number of electron 1801.9999886 magnetization augmentation part 101.0299962 magnetization free energy = -0.347617379650E+04 energy without entropy= -0.347623019399E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.1343497E+01 (-0.1702475E+01) number of electron 1801.9999884 magnetization augmentation part 101.0276505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8401 0.8401 free energy = -0.347751729365E+04 energy without entropy= -0.347757327131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.9234025E-01 (-0.6254416E-01) number of electron 1801.9999885 magnetization augmentation part 100.9786935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 1.1741 free energy = -0.347742495340E+04 energy without entropy= -0.347748115627E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 4) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.1116670E-01 (-0.5522500E-01) number of electron 1801.9999884 magnetization augmentation part 101.0013455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 1.8505 1.0895 0.4997 free energy = -0.347741378670E+04 energy without entropy= -0.347747702066E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 5) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.2828438E-01 (-0.3182683E-01) number of electron 1801.9999885 magnetization augmentation part 100.9841313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.2470 0.8501 0.8501 0.4524 free energy = -0.347738550232E+04 energy without entropy= -0.347743941278E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.2163034E-02 (-0.3461892E-02) number of electron 1801.9999885 magnetization augmentation part 100.9752899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 2.2918 1.1020 1.1020 0.8398 0.4343 free energy = -0.347738333929E+04 energy without entropy= -0.347744162155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.8048150E-03 (-0.1834382E-02) number of electron 1801.9999885 magnetization augmentation part 100.9740724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 2.3585 1.1552 1.1552 0.7862 0.7862 0.4357 free energy = -0.347738253447E+04 energy without entropy= -0.347743791229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.3607591E-04 (-0.2824592E-03) number of electron 1801.9999885 magnetization augmentation part 100.9762909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 2.4044 1.1686 1.1686 1.0156 1.0156 0.7064 0.4356 free energy = -0.347738249839E+04 energy without entropy= -0.347743954337E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 9) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.9811782E-04 (-0.8789157E-04) number of electron 1801.9999885 magnetization augmentation part 100.9763396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 2.4451 1.6144 1.0540 1.0540 1.0580 0.4355 0.7664 0.7260 free energy = -0.347738240028E+04 energy without entropy= -0.347743869339E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 10) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.5463183E-04 (-0.4158249E-04) number of electron 1801.9999885 magnetization augmentation part 100.9769620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 2.5458 1.8640 1.0031 1.0031 1.1387 0.8834 0.8834 0.4354 0.6535 free energy = -0.347738245491E+04 energy without entropy= -0.347743899999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 11) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1984733E-04 (-0.6618920E-05) number of electron 1801.9999885 magnetization augmentation part 100.9770794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 2.6067 1.9695 1.0785 1.0785 1.1307 1.1307 0.4354 0.8381 0.8381 0.6495 free energy = -0.347738247476E+04 energy without entropy= -0.347743893300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 12) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.3473050E-04 (-0.6462947E-05) number of electron 1801.9999885 magnetization augmentation part 100.9770534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 2.5998 2.2124 1.3628 1.3628 1.0100 1.0100 0.4354 0.8708 0.8708 0.8537 0.6574 free energy = -0.347738250949E+04 energy without entropy= -0.347743892319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 13) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2554450E-04 (-0.7914133E-06) number of electron 1801.9999885 magnetization augmentation part 100.9770181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 2.9407 2.5250 1.6229 1.3971 1.0476 1.0476 0.4354 0.8675 0.8675 0.8752 0.8752 0.6600 free energy = -0.347738253503E+04 energy without entropy= -0.347743896558E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 14) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2038047E-04 (-0.1680190E-05) number of electron 1801.9999885 magnetization augmentation part 100.9769462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 3.2968 2.5383 1.6105 1.6105 1.0260 1.0260 0.4354 0.9929 0.9929 0.8886 0.8886 0.8930 0.6604 free energy = -0.347738255541E+04 energy without entropy= -0.347743896534E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 15) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.8795090E-05 (-0.8152821E-06) number of electron 1801.9999885 magnetization augmentation part 100.9769462 magnetization free energy = -0.347738256421E+04 energy without entropy= -0.347743896984E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2941 2 -54.3016 3 -54.3957 4 -53.9528 5 -55.6268 6 -54.1978 7 -56.3033 8 -56.3558 9 -55.5682 10 -53.6199 11 -53.8274 12 -53.7552 13 -53.8244 14 -53.8792 15 -54.2851 16 -54.1783 17 -53.8783 18 -53.8827 19 -54.1554 20 -53.9617 21 -55.4401 22 -56.3723 23 -54.9216 24 -54.9693 25 -54.9356 26 -55.1601 27 -55.0957 28 -53.2837 29 -53.1861 30 -57.1759 31 -57.3935 32 -55.6978 33 -54.2077 34 -54.2849 35 -54.0995 36 -54.1838 37 -54.8668 38 -56.3815 39 -54.9650 40 -54.4735 41 -54.3234 42 -54.3949 43 -54.2983 44 -55.7392 45 -60.6679 46 -60.6147 47 -54.9557 48 -54.9048 49 -54.6165 50 -54.6620 51 -55.9458 52 -54.3759 53 -57.2626 54 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0.192038 -0.349903 0.079564 10.81593 1.62025 9.67873 0.693037 -0.750006 0.066903 6.47856 1.76231 4.91338 -0.394797 0.633489 -0.432511 7.07599 3.67819 4.15120 -0.253673 -0.569130 0.377032 7.53035 1.96351 2.89346 0.371279 -0.176563 0.895165 8.94905 3.61493 2.29922 -0.398655 -0.623004 0.569111 9.11015 4.58347 4.13777 -0.337273 -0.370161 0.188408 11.18510 1.67731 4.84664 0.815106 -0.839126 0.106322 2.43626 3.81265 18.03455 0.245579 0.987051 -1.370106 1.35888 3.02919 1.52341 1.216239 -0.887543 -0.018184 2.74093 1.84925 0.56878 0.158243 -1.353400 -0.896029 18.09094 1.63869 2.18014 -0.553838 0.856233 1.561743 17.21341 0.41358 0.77536 2.193098 -0.392363 -1.257005 1.37053 0.39449 1.52927 -1.404171 -0.502545 -0.144341 ----------------------------------------------------------------------------------- total drift: 0.033856 0.084030 -0.045070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3477.3825642064 eV energy without entropy= -3477.4389698377 energy(sigma->0) = -3477.40136608 d Force = 0.2737017E+01[-0.243E-01, 0.550E+01] d Energy = 0.2748268E+01-0.113E-01 d Force =-0.7875613E+03[-0.802E+03,-0.773E+03] d Ewald =-0.7874944E+03-0.668E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2651914E+01 (-0.2277298E+03) number of electron 1802.0000148 magnetization augmentation part 101.0606633 magnetization free energy = -0.348003446989E+04 energy without entropy= -0.348008334302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.6356623E+01 (-0.7931992E+01) number of electron 1802.0000150 magnetization augmentation part 101.3141976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 0.7287 free energy = -0.348639109265E+04 energy without entropy= -0.348641892625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.2814482E+00 (-0.9349352E+00) number of electron 1802.0000152 magnetization augmentation part 101.2298467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7267 0.7267 0.7267 free energy = -0.348610964446E+04 energy without entropy= -0.348612769826E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.3585810E+00 (-0.1812385E+00) number of electron 1802.0000151 magnetization augmentation part 101.1378706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 1.6979 1.0895 0.4567 free energy = -0.348575106346E+04 energy without entropy= -0.348577251602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.6364437E-01 (-0.6424205E-01) number of electron 1802.0000151 magnetization augmentation part 101.0752986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.0974 0.9086 0.9086 0.4846 free energy = -0.348568741909E+04 energy without entropy= -0.348571319254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.4758819E-02 (-0.1730368E-01) number of electron 1802.0000151 magnetization augmentation part 101.0833541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 2.2508 1.1572 1.1572 0.4843 0.8132 free energy = -0.348568266028E+04 energy without entropy= -0.348572599392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2026267E-04 (-0.8547299E-02) number of electron 1802.0000151 magnetization augmentation part 101.0960159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.3188 0.4874 0.9745 0.9745 0.9980 0.9980 free energy = -0.348568264001E+04 energy without entropy= -0.348572451736E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 8) --------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) : 0.1082738E-02 (-0.2844885E-02) number of electron 1802.0000151 magnetization augmentation part 101.0961690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 2.4044 1.1023 1.1023 1.2924 0.4911 1.1000 0.7244 free energy = -0.348568155728E+04 energy without entropy= -0.348573140683E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 9) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.6179921E-03 (-0.1189209E-02) number of electron 1802.0000151 magnetization augmentation part 101.0942103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 2.5131 1.6700 0.9706 0.9706 1.1772 0.4929 0.9895 0.6842 free energy = -0.348568093928E+04 energy without entropy= -0.348572757778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 10) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.3516724E-03 (-0.3637268E-03) number of electron 1802.0000151 magnetization augmentation part 101.0935049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 2.6124 1.8511 0.9837 0.9837 1.2578 0.9516 0.9516 0.4938 0.6381 free energy = -0.348568058761E+04 energy without entropy= -0.348573112215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 11) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1298977E-03 (-0.1315973E-03) number of electron 1802.0000151 magnetization augmentation part 101.0943325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 2.6258 1.8947 1.3247 1.0198 1.0198 0.9852 0.4937 0.7169 0.7405 0.7405 free energy = -0.348568045771E+04 energy without entropy= -0.348573037719E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 12) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1171313E-04 (-0.4146292E-04) number of electron 1802.0000151 magnetization augmentation part 101.0946766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.6639 2.1969 1.4220 0.9385 0.9385 1.1968 0.9653 0.9653 0.4939 0.9424 0.6386 free energy = -0.348568046943E+04 energy without entropy= -0.348573075136E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 13) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7971714E-05 (-0.5487672E-05) number of electron 1802.0000151 magnetization augmentation part 101.0946766 magnetization free energy = -0.348568046145E+04 energy without entropy= -0.348573043208E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4451 2 -54.4506 3 -54.5400 4 -53.9705 5 -55.6896 6 -54.2517 7 -56.3577 8 -56.4392 9 -55.5066 10 -53.6040 11 -53.8362 12 -53.7782 13 -53.8525 14 -53.8888 15 -54.2931 16 -54.1558 17 -53.8896 18 -53.8883 19 -54.1370 20 -53.9726 21 -55.4643 22 -56.3595 23 -54.8312 24 -54.9562 25 -54.8858 26 -55.0708 27 -55.0258 28 -53.3368 29 -53.1266 30 -57.2486 31 -57.4087 32 -55.6639 33 -54.2473 34 -54.3170 35 -54.1060 36 -54.1949 37 -54.8691 38 -56.3048 39 -54.9092 40 -54.4219 41 -54.2661 42 -54.3254 43 -54.2177 44 -55.6521 45 -60.6678 46 -60.6190 47 -54.9376 48 -54.8824 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 9.994 13.285 -0.000 0.001 0.001 0.000 -0.004 -0.002 13.285 17.659 -0.000 0.002 0.001 0.000 -0.005 -0.003 -0.000 -0.000 -4.143 0.001 0.002 8.102 -0.001 -0.003 0.001 0.002 0.001 -4.150 0.000 -0.001 8.113 0.000 0.001 0.001 0.002 0.000 -4.140 -0.003 0.000 8.099 0.000 0.000 8.102 -0.001 -0.003 -17.970 0.002 0.002 -0.004 -0.005 -0.001 8.113 0.000 0.002 -17.984 -0.001 -0.002 -0.003 -0.003 0.000 8.099 0.002 -0.001 -17.968 total augmentation occupancy for first ion, spin component: 1 8.781 -4.001 0.163 -0.010 0.105 0.022 0.005 0.017 -4.001 1.904 -0.094 -0.010 -0.079 -0.010 -0.006 -0.010 0.163 -0.094 1.702 0.018 -0.204 0.151 0.001 -0.032 -0.010 -0.010 0.018 1.972 -0.035 0.001 0.192 -0.002 0.105 -0.079 -0.204 -0.035 1.325 -0.032 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 188.6833315 173.9822810 231.9681671 25.9992816 8.2726550 -13.7468853 in kB 49.2693648 45.4305974 60.5719866 6.7889838 2.1601720 -3.5896139 external PRESSURE = 51.7573163 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.014584 -0.438563 0.035216 14.34328 10.34527 15.38533 -0.403408 -0.345298 -0.100302 13.24388 10.28358 13.55348 -0.066512 -0.079687 -0.026681 3.80107 17.60757 3.25395 -0.291604 -0.628390 0.003339 4.81411 15.79400 2.63803 -1.134651 -0.824919 0.074773 3.49822 15.83050 4.45911 -0.508483 -0.194197 -0.220202 7.03644 16.91728 2.68687 -0.461704 -0.217699 0.027132 5.86497 0.29231 3.44677 -1.355672 -0.164863 -0.890197 7.49272 17.97096 4.62581 -0.649760 -0.721936 0.196472 4.23442 8.35422 18.30001 0.053284 0.919316 -0.159281 5.51473 7.19714 1.26130 0.961287 0.746502 -0.645072 6.45884 8.45567 -0.18723 0.400242 0.858036 0.209785 4.30307 8.37503 15.53668 0.181539 0.322653 -0.238169 6.47122 8.49560 15.76399 0.062459 0.401949 -0.636185 5.59500 6.89229 14.54645 0.064245 0.288033 -0.079432 13.78892 4.16659 6.58057 0.376221 -0.543988 -0.268584 12.26981 2.79808 6.26239 -0.447332 -0.061754 -0.715123 12.09088 4.45067 7.82075 0.225885 0.314813 -0.602997 11.39299 0.53114 7.83467 0.365007 -0.770105 0.181035 12.54331 0.28550 9.64699 0.106086 -0.776085 0.427870 10.83521 1.58426 9.68321 0.828766 -0.973612 0.305680 6.42915 1.76878 4.85363 -0.755459 0.591224 0.937067 7.06316 3.66942 4.17381 -0.578185 0.111986 0.028083 7.48527 1.91309 2.94034 0.856826 0.098861 -0.350353 8.94009 3.62446 2.36530 -1.788207 0.334271 -3.119853 9.07033 4.57908 4.14895 -0.469309 0.264794 0.365443 11.13258 1.63226 4.87645 1.588160 -0.430157 0.778133 2.39369 3.77399 18.01178 -0.900294 -0.595363 -0.445489 1.43058 3.00176 1.50236 0.076012 0.245355 5.900637 2.71623 1.78856 0.50320 0.127052 -1.416507 -0.633505 18.05555 1.63745 2.25334 -0.674785 1.115126 1.229955 17.30450 0.40717 0.75163 0.291929 -1.229880 -0.797398 1.31591 0.38842 1.57549 -1.441975 -0.743999 -0.143368 ----------------------------------------------------------------------------------- total drift: -0.008579 -0.018401 -0.097600 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3485.6804614545 eV energy without entropy= -3485.7304320752 energy(sigma->0) = -3485.69711833 d Force = 0.8143162E+01[-0.120E+00, 0.164E+02] d Energy = 0.8297897E+01-0.155E+00 d Force = 0.1644519E+04[ 0.160E+04, 0.169E+04] d Ewald = 0.1644873E+04-0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -8.297897 1 .order -8.143162 -16.406518 0.120194 (g-gl).g = 0.359E+02 g.g = 0.374E+02 gl.gl = 0.536E+02 g(Force) = 0.374E+02 g(Stress)= 0.000E+00 ortho = 0.135E+00 gamma = 0.66990 trial = 0.43710 opt step = 0.43409 (harmonic = 0.43392) maximal distance =0.16534022 next E = -3485.680875 (d E = -8.29831) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1838435E-03 (-0.1097416E-01) number of electron 1802.0000151 magnetization augmentation part 101.0945379 magnetization free energy = -0.348568065327E+04 energy without entropy= -0.348573057416E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.2720455E-03 (-0.3487618E-03) number of electron 1802.0000151 magnetization augmentation part 101.0933433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6744 0.6744 free energy = -0.348568092532E+04 energy without entropy= -0.348573153708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.8032890E-05 (-0.5217483E-04) number of electron 1802.0000151 magnetization augmentation part 101.0932067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6247 0.8302 0.4192 free energy = -0.348568091728E+04 energy without entropy= -0.348573050467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) : 0.1894454E-04 (-0.2413616E-04) number of electron 1802.0000151 magnetization augmentation part 101.0934858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 1.8956 1.0289 0.3059 free energy = -0.348568089834E+04 energy without entropy= -0.348573123870E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.1862820E-05 (-0.5450818E-05) number of electron 1802.0000151 magnetization augmentation part 101.0934858 magnetization free energy = -0.348568090020E+04 energy without entropy= -0.348573106002E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4444 2 -54.4499 3 -54.5393 4 -53.9709 5 -55.6897 6 -54.2517 7 -56.3571 8 -56.4382 9 -55.5089 10 -53.6059 11 -53.8379 12 -53.7799 13 -53.8540 14 -53.8907 15 -54.2946 16 -54.1567 17 -53.8900 18 -53.8885 19 -54.1376 20 -53.9730 21 -55.4645 22 -56.3600 23 -54.8321 24 -54.9567 25 -54.8867 26 -55.0720 27 -55.0268 28 -53.3384 29 -53.1284 30 -57.2490 31 -57.4092 32 -55.6644 33 -54.2474 34 -54.3170 35 -54.1061 36 -54.1950 37 -54.8693 38 -56.3054 39 -54.9094 40 -54.4223 41 -54.2664 42 -54.3257 43 -54.2179 44 -55.6524 45 -60.6681 46 -60.6192 47 -54.9367 48 -54.8815 49 -54.6157 50 -54.6075 51 -55.9287 52 -54.3132 53 -57.1992 54 -57.1657 55 -55.3709 56 -53.6181 57 -53.8080 58 -53.6600 59 -53.3813 60 -54.0444 61 -55.2081 62 -54.7627 63 -54.4689 64 -54.1370 65 -54.4462 66 -54.5367 67 -55.8126 68 -56.1835 69 -54.6696 70 -54.7639 71 -54.7377 72 -55.0010 73 -54.8446 74 -54.6609 75 -53.9154 76 -57.1263 77 -57.0476 78 -55.5527 79 -54.1945 80 -54.0907 81 -54.0295 82 -54.0989 83 -54.6702 84 -55.7524 85 -54.6519 86 -54.1994 87 -54.1175 88 -54.2190 89 -54.1638 90 -55.5420 91 -60.2873 92 -60.3444 93 -54.7059 94 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3.06401 -1.058603 1.275142 0.535063 12.21721 7.17477 5.85442 -0.364267 -0.323675 -0.762570 6.51796 10.38162 6.29569 0.118564 -0.234912 0.005629 10.61956 12.31064 5.89151 -0.176835 -0.094063 0.656212 3.19675 3.11923 8.62669 -0.004708 -0.012967 -0.103170 6.29148 0.38764 10.78846 -0.998691 1.285070 -0.728356 4.57638 2.78073 14.86555 0.038879 -0.403577 0.215768 13.23789 1.44257 13.53539 0.104737 0.061477 0.030983 0.84645 0.36857 17.82662 0.644043 -0.487092 -0.525746 17.38112 5.05859 14.31757 0.040549 -1.171023 -0.168171 8.89728 1.25567 18.04309 2.835435 1.003506 -0.688685 11.84734 4.50142 17.16723 -0.295703 -1.812689 -0.881554 15.22333 -0.10621 17.73280 -0.080054 -0.398227 -0.057678 17.97850 9.47993 16.06420 0.371283 -0.116129 0.245717 13.85390 4.84485 14.37889 0.607597 1.274080 -0.498671 16.16441 7.36679 11.24552 -0.006706 -0.249112 0.487751 17.44438 17.56627 3.89973 -0.264971 0.414436 0.241510 17.89208 15.88369 8.19144 -0.344797 0.255260 -1.407388 2.72917 12.39131 5.43969 0.125024 -0.157346 0.191090 13.16327 9.40791 1.94976 0.084691 0.021587 0.028562 11.99683 14.57410 5.84632 0.002123 -0.776238 -1.565572 10.07058 14.02783 1.68315 0.679380 -0.267559 0.762593 11.74890 3.87896 10.22365 -0.042608 0.150472 -0.360203 7.35093 5.05421 10.31843 0.422264 0.044150 0.426438 9.31889 7.23577 14.96160 0.079309 0.551780 0.344959 4.33130 13.43211 9.45932 0.248991 -0.702919 -0.295118 3.01732 1.04421 11.92218 -0.167772 1.538909 -0.724255 1.18546 15.48749 13.35603 0.219956 0.001433 -0.485678 1.29023 14.30286 16.50236 -0.089411 0.182570 -0.110421 17.01898 2.04434 7.73721 0.815847 1.140897 -1.181730 8.39147 11.70396 5.78251 0.001434 -0.021342 0.042759 14.42961 13.90700 8.43383 -0.015323 -0.129827 -0.269991 0.34201 3.41927 15.34072 0.300744 -0.311579 0.433096 4.85657 1.57238 9.26436 0.562460 0.043309 0.416539 14.94504 5.74272 12.47477 0.254159 0.726715 0.589644 10.00693 3.04905 17.06236 0.731689 -0.400455 0.131387 10.95572 14.73259 3.75190 0.560118 -0.279945 -0.057915 17.20463 16.95227 6.18374 -0.424766 0.833899 0.883982 2.26855 17.60434 13.12471 0.028233 -0.223365 -0.341177 9.45386 4.11026 9.91797 -0.671784 0.426711 0.167440 12.15044 12.46791 14.44867 -0.134437 0.383502 0.192973 13.41939 12.57884 16.23047 -0.118525 0.284591 -0.042941 13.28525 14.30335 14.88434 -0.221092 0.160866 0.222572 15.43809 10.30134 13.45852 -0.015980 -0.437679 0.036443 14.34340 10.34529 15.38536 -0.403030 -0.344483 -0.101379 13.24393 10.28351 13.55364 -0.065852 -0.078797 -0.027762 3.80129 17.60771 3.25394 -0.293992 -0.626433 0.000996 4.81438 15.79421 2.63797 -1.134761 -0.825189 0.071863 3.49866 15.83061 4.45894 -0.516935 -0.198046 -0.216044 7.03658 16.91739 2.68650 -0.464174 -0.215862 0.033196 5.86496 0.29214 3.44667 -1.353234 -0.156163 -0.889394 7.49256 17.97089 4.62603 -0.644492 -0.718093 0.193331 4.23432 8.35408 18.29998 0.056341 0.917294 -0.157850 5.51469 7.19709 1.26146 0.959651 0.744571 -0.645189 6.45882 8.45544 -0.18701 0.397330 0.856396 0.209094 4.30306 8.37498 15.53673 0.181183 0.321958 -0.237035 6.47115 8.49545 15.76417 0.063033 0.403811 -0.635153 5.59499 6.89227 14.54643 0.062818 0.288807 -0.076066 13.78865 4.16669 6.58054 0.379630 -0.544156 -0.267188 12.27002 2.79794 6.26206 -0.448037 -0.060591 -0.709787 12.09064 4.45054 7.82071 0.227147 0.314966 -0.601360 11.39274 0.53125 7.83452 0.369289 -0.765274 0.187996 12.54296 0.28570 9.64690 0.109030 -0.775777 0.428375 10.83507 1.58451 9.68318 0.829292 -0.973876 0.304618 6.42949 1.76873 4.85404 -0.755485 0.591078 0.926455 7.06325 3.66948 4.17365 -0.577630 0.110589 0.029688 7.48558 1.91344 2.94002 0.851316 0.096565 -0.341418 8.94015 3.62439 2.36484 -1.775333 0.327194 -3.081779 9.07061 4.57911 4.14887 -0.467465 0.254889 0.361467 11.13294 1.63257 4.87625 1.583076 -0.431954 0.775000 2.39398 3.77425 18.01194 -0.898076 -0.593166 -0.448622 1.43008 3.00195 1.50251 0.088895 0.227875 5.832771 2.71640 1.78898 0.50365 0.125311 -1.419153 -0.636967 18.05579 1.63746 2.25284 -0.673525 1.114417 1.232897 17.30387 0.40721 0.75180 0.323376 -1.215795 -0.801311 1.31628 0.38846 1.57517 -1.443150 -0.741328 -0.143711 ----------------------------------------------------------------------------------- total drift: -0.014464 -0.014861 -0.098660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3485.6809002006 eV energy without entropy= -3485.7310600222 energy(sigma->0) = -3485.69762014 d Force = 0.3959308E-03[-0.361E-04, 0.828E-03] d Energy = 0.4387461E-03-0.428E-04 d Force =-0.1101737E+02[-0.110E+02,-0.110E+02] d Ewald =-0.1101737E+02-0.323E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2356721E+01 (-0.1875094E+03) number of electron 1802.0000439 magnetization augmentation part 101.3063119 magnetization free energy = -0.348803761898E+04 energy without entropy= -0.348797751796E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.5280556E+01 (-0.6786070E+01) number of electron 1802.0000441 magnetization augmentation part 101.5587649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6404 0.6404 free energy = -0.349331817497E+04 energy without entropy= -0.349329710585E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1487557E+00 (-0.1435207E+01) number of electron 1802.0000438 magnetization augmentation part 101.4636129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 0.6824 0.5556 free energy = -0.349316941923E+04 energy without entropy= -0.349318209223E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.5638915E+00 (-0.8164244E-01) number of electron 1802.0000439 magnetization augmentation part 101.3675320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 1.6612 1.0127 0.4719 free energy = -0.349260552770E+04 energy without entropy= -0.349260126983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 5) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.3749109E+00 (-0.5780810E+00) number of electron 1802.0000442 magnetization augmentation part 101.3331610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 1.8868 0.9565 0.4449 0.4449 free energy = -0.349298043862E+04 energy without entropy= -0.349291770406E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3944182E+00 (-0.1590168E+00) number of electron 1802.0000441 magnetization augmentation part 101.3098515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 2.1336 0.9785 0.5338 0.5338 0.3994 free energy = -0.349258602045E+04 energy without entropy= -0.349251587577E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1844595E-01 (-0.1367584E+00) number of electron 1802.0000440 magnetization augmentation part 101.3105460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 2.1826 0.8203 0.8203 0.5394 0.5394 0.2872 free energy = -0.349256757450E+04 energy without entropy= -0.349251647464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 8) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.2519574E-01 (-0.3567195E-01) number of electron 1802.0000440 magnetization augmentation part 101.3071089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 2.3000 1.0145 1.0145 0.8495 0.5322 0.5322 0.2791 free energy = -0.349254237876E+04 energy without entropy= -0.349248395773E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 9) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.6345502E-02 (-0.5851620E-02) number of electron 1802.0000440 magnetization augmentation part 101.3172342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 2.3592 1.2654 1.0500 0.8643 0.8643 0.5206 0.5206 0.2780 free energy = -0.349254872426E+04 energy without entropy= -0.349251405153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 10) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.4948329E-02 (-0.4418379E-02) number of electron 1802.0000440 magnetization augmentation part 101.3190533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 2.4345 1.6521 0.9611 0.9611 0.9245 0.9075 0.5225 0.5225 0.2772 free energy = -0.349254377594E+04 energy without entropy= -0.349248423370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 11) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.3681624E-03 (-0.7535129E-03) number of electron 1802.0000440 magnetization augmentation part 101.3183559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 2.5250 1.6974 0.9254 0.9254 1.0345 1.0345 0.8500 0.5239 0.5239 0.2773 free energy = -0.349254340777E+04 energy without entropy= -0.349248986924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 12) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.3083290E-04 (-0.9948856E-04) number of electron 1802.0000440 magnetization augmentation part 101.3176414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 2.6124 1.8767 1.0515 1.0515 0.9883 0.9883 0.8603 0.8603 0.5242 0.5242 0.2773 free energy = -0.349254343861E+04 energy without entropy= -0.349248591757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 13) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.5704943E-04 (-0.1692511E-04) number of electron 1802.0000440 magnetization augmentation part 101.3180759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 2.7456 2.1444 1.1914 1.1914 1.1148 1.1148 0.8744 0.8744 0.5243 0.5243 0.7472 0.2773 free energy = -0.349254349566E+04 energy without entropy= -0.349248694195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 14) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.5810433E-04 (-0.1206711E-04) number of electron 1802.0000440 magnetization augmentation part 101.3183091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 2.8120 2.2701 1.3378 1.3378 1.0745 1.0745 0.8756 0.8756 0.5243 0.5243 0.8247 0.8247 0.2773 free energy = -0.349254355376E+04 energy without entropy= -0.349248625916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2933609E-04 (-0.3468482E-05) number of electron 1802.0000440 magnetization augmentation part 101.3180927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 2.8575 2.3276 1.4682 1.4682 1.1846 1.1846 0.2773 0.5243 0.5243 0.8889 0.8889 0.8624 0.8624 0.7222 free energy = -0.349254358310E+04 energy without entropy= -0.349248701284E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 16) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.2474591E-04 (-0.3334390E-05) number of electron 1802.0000440 magnetization augmentation part 101.3178519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.9850 2.3786 1.5563 1.5563 1.0732 1.0732 0.2773 0.5243 0.5243 0.9901 0.9901 0.9769 0.8935 0.8935 0.7287 free energy = -0.349254360784E+04 energy without entropy= -0.349248682488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 17) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1381617E-04 (-0.1092668E-05) number of electron 1802.0000440 magnetization augmentation part 101.3179679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 3.5123 2.4903 1.7983 1.1464 1.1464 1.2518 1.2518 0.2773 0.5243 0.5243 0.9889 0.9889 0.9047 0.9047 0.8052 0.7387 free energy = -0.349254362166E+04 energy without entropy= -0.349248653919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 18) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1231188E-04 (-0.6516911E-06) number of electron 1802.0000440 magnetization augmentation part 101.3180319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 3.9392 2.5923 1.9716 1.4510 1.0620 1.0620 1.1715 1.1715 0.2773 0.5243 0.5243 0.9091 0.9091 1.0073 1.0073 0.8922 0.7350 free energy = -0.349254363397E+04 energy without entropy= -0.349248657922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 19) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.5163354E-05 (-0.2682424E-06) number of electron 1802.0000440 magnetization augmentation part 101.3180319 magnetization free energy = -0.349254363913E+04 energy without entropy= -0.349248666793E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.1834 2 -54.1984 3 -54.3390 4 -53.6452 5 -55.4256 6 -54.0219 7 -56.3397 8 -56.4030 9 -55.2035 10 -53.4397 11 -53.7154 12 -53.5819 13 -53.6405 14 -53.7024 15 -54.1956 16 -54.0700 17 -53.8172 18 -53.8645 19 -54.0630 20 -53.9309 21 -55.4239 22 -56.3107 23 -54.7431 24 -54.9228 25 -54.8195 26 -55.0010 27 -54.9466 28 -53.2978 29 -53.0296 30 -57.2315 31 -57.4866 32 -55.6655 33 -54.2899 34 -54.3713 35 -54.1329 36 -54.2279 37 -54.9298 38 -56.4064 39 -54.9376 40 -54.4350 41 -54.2609 42 -54.3405 43 -54.2154 44 -55.6028 45 -60.6722 46 -60.6400 47 -54.8375 48 -54.7927 49 -54.5674 50 -54.4992 51 -55.8745 52 -54.2390 53 -57.2779 54 -57.2167 55 -55.3692 56 -53.5989 57 -53.7229 58 -53.5712 59 -53.3846 60 -54.0156 61 -54.9585 62 -54.8703 63 -54.4769 64 -54.1555 65 -54.5271 66 -54.5434 67 -55.9582 68 -56.2688 69 -54.6893 70 -54.8079 71 -54.7702 72 -54.9956 73 -54.8513 74 -54.3189 75 -53.7072 76 -57.1703 77 -57.1661 78 -55.5286 79 -54.2059 80 -54.1209 81 -54.0593 82 -54.1369 83 -54.7161 84 -55.8568 85 -54.6678 86 -54.2063 87 -54.1020 88 -54.2501 89 -54.1668 90 -55.4977 91 -60.2712 92 -60.3093 93 -54.5530 94 -54.4764 95 -54.5388 96 -54.3311 97 -56.1289 98 -54.4243 99 -56.9908 100 -56.9800 101 -55.8069 102 -54.1930 103 -54.2922 104 -54.3461 105 -54.3458 106 -54.4945 107 -54.7169 108 -54.5832 109 -54.2572 110 -54.4264 111 -54.5006 112 -54.5989 113 -56.0583 114 -56.1063 115 -54.5793 116 -54.6547 117 -54.3828 118 -54.8416 119 -55.2866 120 -53.7142 121 -53.4924 122 -56.9771 123 -57.0551 124 -55.9876 125 -54.5288 126 -54.3922 127 -55.0018 128 -54.6636 129 -55.3387 130 -56.5743 131 -55.0186 132 -54.3831 133 -54.3631 134 -54.3027 135 -54.3169 136 -55.7792 137 -60.4025 138 -60.5533 139 -55.3207 140 -55.1281 141 -54.8194 142 -55.0914 143 -56.4432 144 -54.6186 145 -57.4342 146 -57.6601 147 -56.0614 148 -54.3193 149 -54.2931 150 -54.6164 151 -54.3629 152 -54.5387 153 -54.5689 154 -54.2952 155 -54.0913 156 -54.3352 157 -54.1057 158 -54.1595 159 -55.7522 160 -56.1063 161 -54.5390 162 -54.5359 163 -54.7324 164 -54.7286 165 -54.5434 166 -53.5764 167 -53.5174 168 -57.0424 169 -56.9671 170 -55.0731 171 -53.6722 172 -53.6979 173 -53.7515 174 -53.7807 175 -54.1938 176 -56.0271 177 -54.6715 178 -54.2007 179 -54.2007 180 -54.2198 181 -54.3410 182 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6.29654 -1.996082 -0.461724 0.327009 10.60011 12.31733 5.93765 1.566223 1.678987 0.756497 3.20449 3.10763 8.62699 -1.596767 0.883306 -1.901113 6.27875 0.41423 10.76708 1.101985 -0.993848 0.190696 4.57921 2.77730 14.83319 -0.166355 -0.517607 0.951273 13.23600 1.45176 13.53969 0.498225 0.169053 0.027312 0.91304 0.29679 17.83028 0.420468 -0.020718 -1.382594 17.36727 5.04156 14.28413 0.174374 1.016173 -0.899184 8.95593 1.28798 18.10303 -0.101263 -0.329540 0.741514 11.84935 4.47807 17.12783 1.336144 2.563462 -0.429614 15.21687 -0.12561 17.69690 0.035573 -0.344928 0.119216 17.97895 9.45738 16.07853 0.637387 0.081703 0.172515 13.84901 4.88228 14.36865 -1.203217 -0.777504 0.663832 16.16429 7.35496 11.25068 0.904444 0.836507 -2.240637 17.44690 17.57500 3.92427 -0.677706 1.881221 -1.672832 17.88647 15.88360 8.16769 -0.305278 -0.202212 1.810269 2.71925 12.39283 5.44874 0.247112 -0.029001 0.245757 13.16117 9.42204 1.94932 0.096370 -0.189693 -0.065568 11.99530 14.56929 5.80933 0.748559 0.764734 2.029972 10.07605 14.03840 1.69963 -1.441792 0.372547 -2.186402 11.73174 3.89689 10.17766 2.163417 -0.441189 -1.167984 7.34339 5.05912 10.32055 -2.860649 0.796655 -0.496244 9.33939 7.24613 14.96171 0.009101 0.305861 0.264980 4.33082 13.42004 9.45734 0.139244 -0.687341 -0.423826 2.98743 1.06462 11.89118 -0.331936 -1.080624 -0.281380 1.17907 15.47567 13.33583 -1.413346 -1.345872 0.769427 1.29673 14.31118 16.50751 -0.633703 -0.304631 -0.311448 17.06452 2.07051 7.72640 1.130010 0.432616 -0.389467 8.39678 11.69385 5.78177 -0.798531 0.160510 0.098071 14.42979 13.89998 8.43300 -0.098664 -0.242397 0.453122 0.34250 3.44066 15.34567 0.750109 -0.354926 0.314728 4.87219 1.58593 9.25775 0.541282 -0.119946 -0.136384 14.94634 5.76009 12.48600 -0.109342 0.094385 -0.082187 10.01466 3.04800 17.04917 0.289955 0.247662 0.247159 10.98173 14.73480 3.73232 0.197215 0.408116 0.150015 17.24770 16.99378 6.20471 -0.526694 0.413986 0.563242 2.27687 17.59690 13.11370 -0.955482 -0.763411 0.377130 9.43202 4.13012 9.94182 -0.719025 0.142539 -0.641000 12.14969 12.47778 14.44936 0.048912 0.467315 0.222373 13.42370 12.58649 16.22983 -0.069484 0.309887 -0.194265 13.28526 14.32115 14.89261 -0.112704 -0.191317 0.117349 15.43120 10.29451 13.46012 -0.133681 -0.167679 0.075214 14.32391 10.33714 15.38050 -0.353615 -0.050866 -0.422964 13.23784 10.28970 13.53544 0.058750 0.131559 0.042893 3.77240 17.58219 3.25486 -0.155602 -0.576254 0.225851 4.76567 15.75702 2.64493 -1.080774 -0.498386 0.706869 3.44233 15.81519 4.47342 0.118719 0.115529 -0.212472 7.01266 16.90190 2.72666 -0.362315 -0.260960 -0.374111 5.84229 0.30790 3.44156 -1.045018 -1.234969 -0.515595 7.49841 17.96516 4.60597 -1.108766 -0.658219 0.567279 4.24576 8.38505 18.30058 -0.076080 0.862952 -0.248413 5.53674 7.21562 1.23341 0.919490 0.705175 -0.625327 6.46790 8.49540 -0.20699 0.005580 0.519549 0.167604 4.30666 8.38600 15.52727 0.275169 0.281901 -0.216820 6.47992 8.51861 15.73423 -0.145875 0.136109 -0.540170 5.59726 6.89970 14.54668 0.094292 0.157993 -0.250088 13.82438 4.14650 6.57909 0.016482 -0.798310 0.080555 12.23974 2.81141 6.28534 0.368696 0.366499 0.269139 12.12086 4.47021 7.81459 0.281700 0.179269 -0.405175 11.42613 0.50569 7.85356 0.310882 -0.765454 -0.067395 12.58222 0.25025 9.66344 -0.004864 -0.492552 0.286891 10.86391 1.54075 9.69185 0.770320 -0.800168 0.468415 6.37961 1.78390 4.82598 -0.893031 0.281806 1.641131 7.04361 3.66492 4.19094 -0.609709 0.195313 -0.197499 7.46709 1.87774 2.96880 0.879661 0.208700 -0.965804 8.90237 3.63720 2.35980 -0.794217 0.191529 -1.098748 9.03288 4.58032 4.16351 -1.524404 3.216769 1.489353 11.12175 1.59158 4.91194 1.335337 -0.178030 0.876238 2.34666 3.73518 17.98718 -1.443825 -1.208946 0.016294 1.48481 2.98560 1.58918 1.173977 -1.891008 0.688737 2.70028 1.71910 0.44385 -0.916219 -0.494807 -0.459049 18.01774 1.65609 2.32874 -0.806525 0.808759 0.575843 17.37709 0.38114 0.72015 -2.162637 -2.043126 -0.119365 1.25047 0.37096 1.60693 -1.150196 -0.630309 -0.072886 ----------------------------------------------------------------------------------- total drift: 0.015507 -0.002775 -0.118447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3492.5436391328 eV energy without entropy= -3492.4866679330 energy(sigma->0) = -3492.52464873 d Force = 0.6689732E+01[ 0.179E+00, 0.132E+02] d Energy = 0.6862739E+01-0.173E+00 d Force = 0.1586372E+04[ 0.155E+04, 0.162E+04] d Ewald = 0.1587041E+04-0.669E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -6.862739 1 .order -6.689732 -13.200843 -0.178621 (g-gl).g = 0.334E+02 g.g = 0.363E+02 gl.gl = 0.374E+02 g(Force) = 0.363E+02 g(Stress)= 0.000E+00 ortho = 0.120E-01 gamma = 0.89178 trial = 0.36349 opt step = 0.36810 (harmonic = 0.36847) maximal distance =0.14985306 next E = -3492.544773 (d E = -6.86387) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.5292095E-03 (-0.3051922E-01) number of electron 1802.0000442 magnetization augmentation part 101.3203435 magnetization free energy = -0.349254416318E+04 energy without entropy= -0.349248594853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.8576169E-03 (-0.9398007E-03) number of electron 1802.0000442 magnetization augmentation part 101.3218329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3885 0.3885 free energy = -0.349254502080E+04 energy without entropy= -0.349248717223E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.1491875E-03 (-0.2070073E-03) number of electron 1802.0000442 magnetization augmentation part 101.3221190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5252 0.8349 0.2154 free energy = -0.349254487161E+04 energy without entropy= -0.349248813751E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.8398785E-04 (-0.6033550E-04) number of electron 1802.0000442 magnetization augmentation part 101.3215813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 0.9388 0.9388 0.2056 free energy = -0.349254478762E+04 energy without entropy= -0.349248553064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) :-0.1623307E-04 (-0.2334124E-04) number of electron 1802.0000442 magnetization augmentation part 101.3212348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.0620 1.0115 0.2048 0.2917 free energy = -0.349254480385E+04 energy without entropy= -0.349248922505E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 6) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3507202E-04 (-0.1372630E-04) number of electron 1802.0000442 magnetization augmentation part 101.3212601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 2.3069 0.8833 0.8833 0.2041 0.2921 free energy = -0.349254476878E+04 energy without entropy= -0.349248682596E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1451408E-05 (-0.1970855E-05) number of electron 1802.0000442 magnetization augmentation part 101.3212601 magnetization free energy = -0.349254477023E+04 energy without entropy= -0.349248690585E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.1800 2 -54.1951 3 -54.3364 4 -53.6409 5 -55.4222 6 -54.0190 7 -56.3395 8 -56.4025 9 -55.1997 10 -53.4378 11 -53.7141 12 -53.5796 13 -53.6380 14 -53.7001 15 -54.1948 16 -54.0693 17 -53.8167 18 -53.8647 19 -54.0625 20 -53.9308 21 -55.4237 22 -56.3101 23 -54.7420 24 -54.9224 25 -54.8187 26 -55.0001 27 -54.9456 28 -53.2976 29 -53.0289 30 -57.2312 31 -57.4876 32 -55.6655 33 -54.2904 34 -54.3721 35 -54.1334 36 -54.2285 37 -54.9307 38 -56.4077 39 -54.9379 40 -54.4351 41 -54.2607 42 -54.3405 43 -54.2152 44 -55.6020 45 -60.6724 46 -60.6403 47 -54.8363 48 -54.7916 49 -54.5668 50 -54.4979 51 -55.8739 52 -54.2383 53 -57.2787 54 -57.2171 55 -55.3696 56 -53.5992 57 -53.7222 58 -53.5705 59 -53.3854 60 -54.0159 61 -54.9559 62 -54.8714 63 -54.4770 64 -54.1559 65 -54.5281 66 -54.5431 67 -55.9599 68 -56.2697 69 -54.6895 70 -54.8083 71 -54.7706 72 -54.9954 73 -54.8512 74 -54.3159 75 -53.7046 76 -57.1708 77 -57.1676 78 -55.5285 79 -54.2063 80 -54.1217 81 -54.0599 82 -54.1377 83 -54.7170 84 -55.8584 85 -54.6680 86 -54.2064 87 -54.1017 88 -54.2506 89 -54.1668 90 -55.4970 91 -60.2715 92 -60.3092 93 -54.5508 94 -54.4746 95 -54.5371 96 -54.3294 97 -56.1268 98 -54.4224 99 -56.9906 100 -56.9801 101 -55.8071 102 -54.1930 103 -54.2917 104 -54.3457 105 -54.3456 106 -54.4943 107 -54.7172 108 -54.5828 109 -54.2568 110 -54.4256 111 -54.4999 112 -54.5981 113 -56.0576 114 -56.1054 115 -54.5783 116 -54.6533 117 -54.3819 118 -54.8399 119 -55.2845 120 -53.7140 121 -53.4935 122 -56.9763 123 -57.0537 124 -55.9866 125 -54.5281 126 -54.3919 127 -55.0013 128 -54.6631 129 -55.3384 130 -56.5747 131 -55.0182 132 -54.3824 133 -54.3621 134 -54.3019 135 -54.3162 136 -55.7773 137 -60.4023 138 -60.5528 139 -55.3186 140 -55.1258 141 -54.8174 142 -55.0893 143 -56.4417 144 -54.6168 145 -57.4332 146 -57.6603 147 -56.0611 148 -54.3189 149 -54.2929 150 -54.6158 151 -54.3626 152 -54.5384 153 -54.5687 154 -54.2949 155 -54.0912 156 -54.3350 157 -54.1054 158 -54.1591 159 -55.7521 160 -56.1053 161 -54.5377 162 -54.5346 163 -54.7313 164 -54.7271 165 -54.5416 166 -53.5763 167 -53.5172 168 -57.0431 169 -56.9671 170 -55.0733 171 -53.6732 172 -53.6986 173 -53.7525 174 -53.7817 175 -54.1949 176 -56.0283 177 -54.6709 178 -54.1999 179 -54.1996 180 -54.2183 181 -54.3390 182 -55.6363 183 -60.4058 184 -60.2636 185 -54.7590 186 -54.5959 187 -54.6084 188 -54.6199 189 -55.9845 190 -54.5759 191 -56.7445 192 -56.9501 193 -55.5033 194 -54.0328 195 -53.9001 196 -54.0516 197 -53.8601 198 -54.0000 199 -54.2587 200 -54.3437 201 -54.2587 202 -54.4921 203 -54.1769 204 -54.3720 205 -55.8995 206 -56.2449 207 -54.4168 208 -54.4398 209 -54.7822 210 -54.9645 211 -54.6906 212 -52.9093 213 -53.4413 214 -57.2070 215 -56.9693 216 -55.2560 217 -54.0396 218 -54.0270 219 -54.0421 220 -54.4814 221 -55.7484 222 -56.0240 223 -54.4828 224 -54.1532 225 -54.1219 226 -53.5321 227 -53.9863 228 -55.5282 229 -59.0562 230 -60.1205 231 -54.9505 232 -54.7940 233 -54.5816 234 -54.8215 235 -56.1637 236 -54.5978 237 -57.1187 238 -57.2079 239 -55.6070 240 -54.0474 241 -53.9947 242 -54.1535 243 -54.0268 244 -54.1558 245 -54.4220 246 -54.2545 247 -54.1298 248 -54.1855 249 -54.0295 250 -54.1299 251 -55.5224 252 -56.0034 253 -54.4423 254 -54.4864 255 -54.7258 256 -54.9030 257 -54.7848 258 -53.5091 259 -53.5552 260 -57.4150 261 -57.1419 262 -55.7828 263 -54.7326 264 -54.8691 265 -54.6165 266 -55.2609 267 -56.7800 268 -56.5582 269 -54.9844 270 -54.1859 271 -54.2124 272 -54.1574 273 -54.0810 274 -54.4676 275 -59.2870 276 -60.3303 277 -37.4270 278 -36.4007 279 -37.5086 280 -37.0033 281 -36.9215 282 -37.5938 283 -37.1680 284 -37.4012 285 -37.4220 286 -38.0710 287 -37.9472 288 -37.9016 289 -37.9670 290 -38.2524 291 -36.6253 292 -36.6673 293 -36.7229 294 -37.2067 295 -37.4223 296 -37.5802 297 -37.7527 298 -37.4987 299 -37.5937 300 -38.0273 301 -37.4265 302 -37.9064 303 -37.7146 304 -37.3628 305 -38.0843 306 -38.5389 307 -38.3162 308 -37.4623 309 -37.7589 310 -37.9550 311 -36.8905 312 -38.0577 313 -37.9427 314 -37.8452 315 -38.1696 316 -37.7706 317 -38.1007 318 -37.9842 319 -37.3318 320 -38.0366 321 -38.4992 322 -37.7686 323 -37.6206 324 -37.9369 325 -37.4295 326 -37.4898 327 -37.2282 328 -37.5677 329 -37.2674 330 -37.4445 331 -37.6079 332 -37.3862 333 -37.5102 334 -37.8162 335 -38.0057 336 -38.1114 337 -38.0920 338 -38.3789 339 -37.6675 340 -37.7892 341 -37.8413 342 -37.8934 343 -38.1933 344 -38.2359 345 -38.2972 346 -37.8412 347 -37.1892 348 -37.1595 349 -37.0338 350 -37.0222 351 -37.1251 352 -36.9342 353 -37.9697 354 -38.2846 355 -38.1902 356 -38.2243 357 -37.6290 358 -37.6625 359 -37.9941 360 -37.4270 361 -38.1384 362 -37.9883 363 -38.2658 364 -37.8662 365 -37.8996 366 -37.8440 367 -37.6819 368 -37.7628 369 -37.4613 370 -37.6665 371 -38.1527 372 -37.8838 373 -38.2567 374 -37.7953 375 -37.5141 376 -37.3885 377 -37.2762 378 -37.0996 379 -37.0398 380 -37.3019 381 -37.4067 382 -36.9841 383 -37.5834 384 -37.3312 385 -37.3186 386 -37.5773 387 -37.7549 388 -37.6013 389 -37.5508 390 -37.5878 391 -38.0111 392 -37.2664 393 -37.3593 394 -37.7730 395 -37.4803 396 -38.0500 397 -37.6203 398 -37.7694 399 -37.9177 400 -37.5235 401 -38.1728 402 -37.9570 403 -36.5012 404 -37.1522 405 -36.7739 406 -37.1696 407 -37.2787 408 -37.0500 409 -37.3390 410 -37.1911 411 -37.4737 412 -37.9319 413 -37.2440 414 -37.5861 415 -37.2443 416 -38.1572 417 -37.5225 418 -38.0443 419 -37.8003 420 -37.3509 421 -37.7449 422 -37.5401 423 -37.4196 424 -37.5238 425 -37.4092 426 -37.3625 427 -37.4958 428 -38.0549 429 -37.8092 430 -37.8143 431 -36.8018 432 -36.8956 433 -36.8042 434 -36.8730 435 -36.8884 436 -36.9902 437 -38.7532 438 -38.3587 439 -38.0901 440 -38.2949 441 -37.5147 442 -37.2423 443 -38.6435 444 -37.7157 445 -39.5372 446 -37.8517 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-0.974234 8.90189 3.63736 2.35974 -0.783793 0.193509 -1.074703 9.03240 4.58033 4.16369 -1.547055 3.291600 1.522019 11.12161 1.59106 4.91240 1.332710 -0.175199 0.876915 2.34606 3.73468 17.98686 -1.450051 -1.216773 0.022977 1.48551 2.98539 1.59028 1.179427 -1.915953 0.631442 2.70007 1.71821 0.44309 -0.928062 -0.482744 -0.455173 18.01725 1.65633 2.32971 -0.807238 0.804687 0.567720 17.37802 0.38081 0.71975 -2.204589 -2.059664 -0.111479 1.24963 0.37073 1.60734 -1.144703 -0.629421 -0.071357 ----------------------------------------------------------------------------------- total drift: 0.022047 -0.002007 -0.104533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3492.5447702330 eV energy without entropy= -3492.4869058520 energy(sigma->0) = -3492.52548211 d Force = 0.1119771E-02[-0.275E-04, 0.227E-02] d Energy = 0.1131100E-02-0.113E-04 d Force = 0.1967394E+02[ 0.197E+02, 0.197E+02] d Ewald = 0.1967394E+02-0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8024397E+00 (-0.1964426E+03) number of electron 1801.9999940 magnetization augmentation part 101.0197748 magnetization free energy = -0.349334720848E+04 energy without entropy= -0.349320270143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.5521226E+01 (-0.6677925E+01) number of electron 1801.9999935 magnetization augmentation part 101.1183218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 0.7480 free energy = -0.349886843436E+04 energy without entropy= -0.349889375160E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1680786E+00 (-0.6758781E+00) number of electron 1801.9999944 magnetization augmentation part 100.9929376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5647 0.6809 0.4485 free energy = -0.349870035575E+04 energy without entropy= -0.349870709414E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2338358E+00 (-0.6588742E+00) number of electron 1801.9999935 magnetization augmentation part 100.9538581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 1.2539 1.2539 0.2338 free energy = -0.349846651999E+04 energy without entropy= -0.349853130179E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1371937E+00 (-0.6504605E-01) number of electron 1801.9999935 magnetization augmentation part 100.8844124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 1.6842 0.9746 0.5417 0.2430 free energy = -0.349832932627E+04 energy without entropy= -0.349823110716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 6) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2043103E-01 (-0.1859878E+00) number of electron 1801.9999938 magnetization augmentation part 100.8645700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 2.1517 0.8835 0.6922 0.4005 0.2394 free energy = -0.349830889524E+04 energy without entropy= -0.349826699770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 7) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) : 0.3281031E-01 (-0.9229304E-02) number of electron 1801.9999938 magnetization augmentation part 100.8758634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 2.3002 1.0857 1.0857 0.6897 0.2401 0.4058 free energy = -0.349827608493E+04 energy without entropy= -0.349820069834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 8) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.8188468E-03 (-0.5314117E-02) number of electron 1801.9999938 magnetization augmentation part 100.9002292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 2.2935 1.1027 1.1027 0.7500 0.6439 0.2401 0.4297 free energy = -0.349827526608E+04 energy without entropy= -0.349817710525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 9) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.6636123E-03 (-0.8858802E-03) number of electron 1801.9999938 magnetization augmentation part 100.8955367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 2.3547 1.1256 1.1256 1.1929 1.0542 0.2401 0.6210 0.4315 free energy = -0.349827460247E+04 energy without entropy= -0.349818773845E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 10) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) : 0.1700627E-03 (-0.3213217E-03) number of electron 1801.9999938 magnetization augmentation part 100.8962929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 2.4931 1.9210 0.9751 0.9751 1.0790 0.9637 0.2401 0.5789 0.4383 free energy = -0.349827443241E+04 energy without entropy= -0.349817987707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 11) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4947156E-05 (-0.1446195E-03) number of electron 1801.9999938 magnetization augmentation part 100.8942734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 2.5507 1.8400 0.9712 0.9712 1.1794 0.9543 0.9543 0.2401 0.4379 0.5852 free energy = -0.349827443736E+04 energy without entropy= -0.349818401600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 12) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6330723E-05 (-0.2867581E-04) number of electron 1801.9999938 magnetization augmentation part 100.8939185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0591 2.5627 1.7903 1.1000 1.1000 1.2289 0.2401 0.8816 0.8816 0.8544 0.4389 0.5715 free energy = -0.349827444369E+04 energy without entropy= -0.349818257115E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 13) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.3439923E-04 (-0.2353656E-04) number of electron 1801.9999938 magnetization augmentation part 100.8944830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0921 2.5614 1.8520 1.0723 1.0723 1.3524 1.0247 1.0247 0.2401 1.0319 0.8593 0.4387 0.5755 free energy = -0.349827447809E+04 energy without entropy= -0.349818309750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 14) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.4695896E-04 (-0.3973028E-05) number of electron 1801.9999938 magnetization augmentation part 100.8945498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 2.4657 2.0285 2.0285 1.1174 1.1174 0.2401 1.1770 0.9212 0.9212 0.9273 0.4387 0.5761 0.7124 free energy = -0.349827452504E+04 energy without entropy= -0.349818312770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 15) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4183828E-04 (-0.2523075E-05) number of electron 1801.9999938 magnetization augmentation part 100.8945046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 2.5955 2.5955 1.5728 1.5728 1.0332 1.0332 0.2401 0.9957 0.9957 0.4387 0.5743 0.9237 0.9237 0.7878 free energy = -0.349827456688E+04 energy without entropy= -0.349818330669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2620266E-04 (-0.9077686E-06) number of electron 1801.9999938 magnetization augmentation part 100.8945299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 2.9597 2.5551 1.6321 1.6321 1.0869 1.0869 0.2401 0.9816 0.9816 0.9800 0.9800 0.4387 0.9278 0.5742 0.7338 free energy = -0.349827459309E+04 energy without entropy= -0.349818324235E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1585484E-04 (-0.1419494E-05) number of electron 1801.9999938 magnetization augmentation part 100.8944361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 3.2643 2.5022 1.6855 1.6855 1.0222 1.0222 0.2401 1.0795 1.0795 0.4387 0.9513 0.9513 0.5742 0.9901 0.9212 0.7631 free energy = -0.349827460894E+04 energy without entropy= -0.349818320642E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 18) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.7294933E-05 (-0.3704628E-06) number of electron 1801.9999938 magnetization augmentation part 100.8944361 magnetization free energy = -0.349827461624E+04 energy without entropy= -0.349818323606E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0312 2 -54.0569 3 -54.2057 4 -53.4298 5 -55.2913 6 -53.9102 7 -56.2565 8 -56.3582 9 -55.1038 10 -53.3089 11 -53.6114 12 -53.4479 13 -53.4713 14 -53.6299 15 -54.1850 16 -54.0978 17 -53.8389 18 -53.9110 19 -54.0876 20 -53.9804 21 -55.4720 22 -56.3972 23 -54.8412 24 -55.0333 25 -54.9207 26 -55.1353 27 -55.0682 28 -53.2786 29 -53.0700 30 -57.2350 31 -57.5100 32 -55.6911 33 -54.2986 34 -54.3948 35 -54.1487 36 -54.2529 37 -54.9875 38 -56.5246 39 -54.9892 40 -54.4386 41 -54.2423 42 -54.3537 43 -54.2145 44 -55.6231 45 -60.6687 46 -60.6550 47 -54.9489 48 -54.8968 49 -54.7046 50 -54.5846 51 -55.9523 52 -54.3576 53 -57.3157 54 -57.2034 55 -55.3514 56 -53.5633 57 -53.6619 58 -53.4817 59 -53.3554 60 -53.9611 61 -54.8089 62 -54.8553 63 -54.3983 64 -54.1026 65 -54.5382 66 -54.5164 67 -56.0075 68 -56.4301 69 -54.8403 70 -54.9589 71 -54.9267 72 -55.1829 73 -55.0373 74 -54.2831 75 -53.5351 76 -57.2389 77 -57.2602 78 -55.6293 79 -54.2914 80 -54.2213 81 -54.1405 82 -54.2221 83 -54.8174 84 -55.9631 85 -54.7417 86 -54.2661 87 -54.1405 88 -54.3254 89 -54.2212 90 -55.5654 91 -60.3731 92 -60.3303 93 -54.6952 94 -54.6340 95 -54.6196 96 -54.4613 97 -56.1970 98 -54.5346 99 -57.0071 100 -57.0665 101 -55.8371 102 -54.2665 103 -54.3490 104 -54.3891 105 -54.3846 106 -54.5304 107 -54.7532 108 -54.6047 109 -54.2910 110 -54.4323 111 -54.5015 112 -54.6027 113 -56.0561 114 -56.1211 115 -54.6005 116 -54.6507 117 -54.4146 118 -54.8752 119 -55.3023 120 -53.7311 121 -53.5702 122 -56.9738 123 -57.1269 124 -56.0280 125 -54.5521 126 -54.4525 127 -55.0209 128 -54.7243 129 -55.3989 130 -56.7081 131 -55.0748 132 -54.3990 133 -54.3589 134 -54.3289 135 -54.3507 136 -55.7736 137 -60.4359 138 -60.5383 139 -55.3078 140 -55.0745 141 -54.7731 142 -55.0556 143 -56.4152 144 -54.5965 145 -57.4978 146 -57.6032 147 -56.0233 148 -54.2937 149 -54.2793 150 -54.5643 151 -54.3338 152 -54.5129 153 -54.5855 154 -54.2747 155 -54.0733 156 -54.2993 157 -54.0866 158 -54.1400 159 -55.7398 160 -56.1255 161 -54.5807 162 -54.5609 163 -54.7819 164 -54.8009 165 -54.5870 166 -53.6221 167 -53.5614 168 -57.0162 169 -56.9728 170 -55.0999 171 -53.6719 172 -53.6863 173 -53.7830 174 -53.8052 175 -54.2276 176 -56.0996 177 -54.6184 178 -54.1195 179 -54.1228 180 -54.1156 181 -54.1990 182 -55.5423 183 -60.2845 184 -60.2180 185 -54.8889 186 -54.7465 187 -54.6932 188 -54.7156 189 -56.0539 190 -54.6685 191 -56.7078 192 -56.9795 193 -55.4985 194 -54.0094 195 -53.8818 196 -54.0487 197 -53.8445 198 -53.9800 199 -54.2347 200 -54.3356 201 -54.2575 202 -54.5055 203 -54.1740 204 -54.3704 205 -55.9216 206 -56.3334 207 -54.4893 208 -54.5325 209 -54.8775 210 -55.0916 211 -54.7965 212 -52.8600 213 -53.4176 214 -57.3137 215 -57.0204 216 -55.4244 217 -54.1108 218 -54.1829 219 -54.1066 220 -54.5887 221 -55.9256 222 -56.1887 223 -54.6186 224 -54.2563 225 -54.1909 226 -53.6510 227 -54.0814 228 -55.6139 229 -59.0949 230 -60.2179 231 -55.1399 232 -54.9775 233 -54.6962 234 -54.9804 235 -56.2813 236 -54.7031 237 -57.1161 238 -57.1997 239 -55.6138 240 -54.0581 241 -54.0024 242 -54.1388 243 -54.0325 244 -54.1551 245 -54.4208 246 -54.2592 247 -54.1317 248 -54.1859 249 -54.0361 250 -54.1177 251 -55.5144 252 -56.0993 253 -54.5784 254 -54.6089 255 -54.8487 256 -55.0325 257 -54.9033 258 -53.4988 259 -53.5477 260 -57.3361 261 -57.2477 262 -55.8070 263 -54.7945 264 -54.9406 265 -54.7215 266 -55.3671 267 -56.8362 268 -56.3599 269 -54.9325 270 -54.1093 271 -54.1467 272 -54.1719 273 -54.0611 274 -54.4394 275 -59.2591 276 -60.0743 277 -37.3549 278 -36.1693 279 -37.3090 280 -37.2183 281 -36.9115 282 -37.5168 283 -37.4675 284 -37.7152 285 -37.5958 286 -37.9720 287 -37.8133 288 -37.9223 289 -37.8672 290 -38.3839 291 -36.6312 292 -36.6679 293 -36.8227 294 -37.4538 295 -37.3534 296 -37.4470 297 -37.6592 298 -37.4495 299 -37.4371 300 -37.9008 301 -37.3121 302 -37.8741 303 -37.6521 304 -37.3000 305 -38.1756 306 -38.4742 307 -38.1629 308 -37.7788 309 -37.6587 310 -37.8998 311 -37.2536 312 -37.8388 313 -38.0601 314 -37.3983 315 -38.4947 316 -37.8714 317 -38.1350 318 -38.0902 319 -38.2951 320 -37.6787 321 -38.4250 322 -37.7680 323 -37.4811 324 -37.8566 325 -37.4767 326 -37.5320 327 -37.1375 328 -37.4954 329 -37.2573 330 -37.4886 331 -37.6176 332 -37.3749 333 -37.5106 334 -37.9454 335 -37.9890 336 -38.1827 337 -38.0392 338 -38.3333 339 -37.7851 340 -37.8158 341 -37.8080 342 -37.8426 343 -38.1947 344 -38.2037 345 -38.2840 346 -37.8880 347 -37.2596 348 -37.2058 349 -37.0563 350 -37.0570 351 -37.1560 352 -36.9629 353 -37.8687 354 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-36.7940 432 -36.8934 433 -36.8026 434 -36.8759 435 -36.8866 436 -36.9884 437 -38.7376 438 -39.0329 439 -37.9015 440 -38.6162 441 -37.3996 442 -37.0817 443 -38.6123 444 -37.7388 445 -39.1785 446 -37.5902 447 -75.0807 448 -75.1159 449 -76.8137 450 -77.5695 451 -76.1605 452 -75.8455 453 -76.0123 454 -75.7479 455 -77.2192 456 -77.6567 457 -75.8679 458 -75.9007 459 -75.6194 460 -75.8624 461 -77.7753 462 -77.5101 463 -76.1321 464 -75.6049 465 -76.3194 466 -76.1778 467 -77.7435 468 -77.4800 469 -75.7866 470 -75.6167 471 -75.2990 472 -75.6534 473 -76.9749 474 -77.5671 475 -75.6792 476 -75.9284 477 -75.6714 478 -75.7375 479 -77.2929 480 -76.7709 481 -75.9598 482 -75.9398 483 -70.9873 484 -69.2345 485 -70.9407 486 -70.9269 487 -70.8451 488 -70.7302 489 -70.6450 490 -70.8281 491 -70.8813 492 -70.4425 493 -70.8826 494 -70.9122 495 -82.5527 496 -82.4762 497 -82.5701 498 -82.5102 499 -82.5517 500 -82.3243 501 -82.0596 502 -82.1539 503 -82.3631 504 -82.3346 505 -82.3054 506 -82.7596 507 -82.3837 508 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0.096861 -0.084122 10.90132 1.49030 9.70718 0.576078 -0.381626 0.450145 6.32233 1.80140 4.83061 -0.536934 -0.005154 1.372453 7.01666 3.66445 4.20204 -0.462694 -0.256844 -0.356315 7.46659 1.85132 2.97633 0.668596 0.363747 -0.390569 8.85720 3.65127 2.33718 0.043582 0.418463 1.425974 8.97470 4.63764 4.20184 -2.015601 4.585503 1.880312 11.13513 1.55412 4.95696 0.499986 -0.233296 0.338745 2.28206 3.68151 17.96675 -1.394915 -1.127079 0.168962 1.55101 2.93908 1.67286 1.051231 -2.691247 -2.670887 2.67084 1.65207 0.38578 -1.334594 0.065390 -0.261970 17.97193 1.68552 2.40229 -0.589814 0.441195 -0.239409 17.40096 0.32398 0.69163 -0.436843 -0.736090 0.345628 1.17554 0.34547 1.63242 -0.279837 -0.291431 0.114677 ----------------------------------------------------------------------------------- total drift: 0.057182 -0.005068 -0.094355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3498.2746162356 eV energy without entropy= -3498.1832360629 energy(sigma->0) = -3498.24415618 d Force = 0.5834269E+01[-0.341E-01, 0.117E+02] d Energy = 0.5729846E+01 0.104E+00 d Force = 0.2042665E+04[ 0.201E+04, 0.208E+04] d Ewald = 0.2042548E+04 0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -5.729846 1 .order -5.834269 -11.702674 0.034136 (g-gl).g = 0.308E+02 g.g = 0.330E+02 gl.gl = 0.363E+02 g(Force) = 0.330E+02 g(Stress)= 0.000E+00 ortho =-0.597E-02 gamma = 0.84910 trial = 0.35455 opt step = 0.35347 (harmonic = 0.35352) maximal distance =0.09390332 next E = -3498.274669 (d E = -5.72990) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) :-0.2669214E-04 (-0.1863574E-02) number of electron 1801.9999938 magnetization augmentation part 100.8953913 magnetization free energy = -0.349827463563E+04 energy without entropy= -0.349818357223E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.4935051E-04 (-0.5163637E-04) number of electron 1801.9999938 magnetization augmentation part 100.8955840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5465 0.5465 free energy = -0.349827468498E+04 energy without entropy= -0.349818243749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.8287025E-06 (-0.2762786E-05) number of electron 1801.9999938 magnetization augmentation part 100.8955840 magnetization free energy = -0.349827468415E+04 energy without entropy= -0.349818411455E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0316 2 -54.0573 3 -54.2059 4 -53.4301 5 -55.2915 6 -53.9104 7 -56.2566 8 -56.3580 9 -55.1040 10 -53.3090 11 -53.6115 12 -53.4483 13 -53.4717 14 -53.6302 15 -54.1849 16 -54.0980 17 -53.8391 18 -53.9111 19 -54.0875 20 -53.9803 21 -55.4722 22 -56.3971 23 -54.8411 24 -55.0331 25 -54.9205 26 -55.1351 27 -55.0680 28 -53.2784 29 -53.0699 30 -57.2353 31 -57.5103 32 -55.6910 33 -54.2986 34 -54.3948 35 -54.1488 36 -54.2530 37 -54.9874 38 -56.5242 39 -54.9890 40 -54.4385 41 -54.2423 42 -54.3537 43 -54.2145 44 -55.6229 45 -60.6687 46 -60.6550 47 -54.9489 48 -54.8969 49 -54.7044 50 -54.5845 51 -55.9524 52 -54.3577 53 -57.3159 54 -57.2040 55 -55.3516 56 -53.5635 57 -53.6622 58 -53.4822 59 -53.3556 60 -53.9618 61 -54.8101 62 -54.8552 63 -54.3982 64 -54.1029 65 -54.5382 66 -54.5161 67 -56.0072 68 -56.4299 69 -54.8402 70 -54.9588 71 -54.9267 72 -55.1829 73 -55.0372 74 -54.2840 75 -53.5357 76 -57.2395 77 -57.2605 78 -55.6294 79 -54.2917 80 -54.2216 81 -54.1407 82 -54.2223 83 -54.8176 84 -55.9631 85 -54.7417 86 -54.2662 87 -54.1406 88 -54.3255 89 -54.2213 90 -55.5654 91 -60.3733 92 -60.3304 93 -54.6948 94 -54.6336 95 -54.6192 96 -54.4609 97 -56.1971 98 -54.5344 99 -57.0075 100 -57.0663 101 -55.8373 102 -54.2665 103 -54.3489 104 -54.3891 105 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-55.5424 183 -60.2849 184 -60.2181 185 -54.8886 186 -54.7462 187 -54.6931 188 -54.7154 189 -56.0539 190 -54.6685 191 -56.7084 192 -56.9797 193 -55.4984 194 -54.0093 195 -53.8817 196 -54.0486 197 -53.8445 198 -53.9800 199 -54.2348 200 -54.3356 201 -54.2575 202 -54.5055 203 -54.1741 204 -54.3705 205 -55.9215 206 -56.3334 207 -54.4894 208 -54.5326 209 -54.8774 210 -55.0916 211 -54.7966 212 -52.8600 213 -53.4177 214 -57.3142 215 -57.0209 216 -55.4253 217 -54.1113 218 -54.1840 219 -54.1072 220 -54.5900 221 -55.9260 222 -56.1886 223 -54.6185 224 -54.2561 225 -54.1907 226 -53.6511 227 -54.0814 228 -55.6137 229 -59.0931 230 -60.2181 231 -55.1396 232 -54.9772 233 -54.6960 234 -54.9800 235 -56.2811 236 -54.7030 237 -57.1167 238 -57.2001 239 -55.6137 240 -54.0580 241 -54.0023 242 -54.1388 243 -54.0325 244 -54.1552 245 -54.4209 246 -54.2592 247 -54.1317 248 -54.1860 249 -54.0361 250 -54.1177 251 -55.5144 252 -56.0994 253 -54.5784 254 -54.6089 255 -54.8486 256 -55.0325 257 -54.9034 258 -53.4988 259 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augmentation occupancy for first ion, spin component: 1 8.452 -3.810 0.300 -0.090 0.057 0.042 -0.008 0.011 -3.810 1.802 -0.180 0.038 -0.054 -0.021 0.002 -0.007 0.300 -0.180 1.632 0.064 -0.194 0.140 0.010 -0.032 -0.090 0.038 0.064 1.952 -0.020 0.010 0.187 0.001 0.057 -0.054 -0.194 -0.020 1.314 -0.032 0.001 0.097 0.042 -0.021 0.140 0.010 -0.032 0.014 0.001 -0.004 -0.008 0.002 0.010 0.187 0.001 0.001 0.020 0.000 0.011 -0.007 -0.032 0.001 0.097 -0.004 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 37446.34667 -3219.33031 6823.38033 -551.01259 -2519.20308 -799.21630 Hartree 65404.23284 22091.84423 34668.48708 761.50482 -1945.48820 -1173.50158 E(xc) -7478.33987 -7460.05951 -7472.60935 -7.56240 -3.89729 3.48712 Local ************-41245.84079-64122.24448 -360.57501 4346.27044 2025.63646 n-local -3909.03594 -3927.68871 -3933.11663 0.42755 10.88271 1.33843 augment 806.38620 804.10748 806.86069 3.65911 1.03039 1.01865 Kinetic 31065.17476 30716.63761 31043.21201 177.12252 129.64955 -88.16000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 144.6757342 132.0413751 186.3410386 23.5640013 19.2445154 -29.3972262 in kB 37.7780139 34.4789051 48.6577406 6.1530786 5.0251659 -7.6762619 external PRESSURE = 40.3048865 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 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7.60644 7.97078 13.00405 0.095530 0.024847 -0.101024 10.39498 9.44403 15.92691 0.007220 -0.018598 -0.138968 10.36690 11.61283 14.78242 -0.261762 -0.008512 0.030477 6.82691 14.16693 8.68016 -0.071532 -0.006812 0.040329 8.89421 13.66275 9.90184 -0.126263 -0.052665 -0.016553 6.62218 11.26820 12.67304 -0.033054 0.160576 0.119840 4.60249 11.66103 11.39321 -0.012291 0.217067 0.013393 4.43653 17.93011 9.58636 -0.208486 -0.208349 -0.192655 4.96043 15.77278 8.50593 -0.024159 -0.233162 0.051214 2.50275 13.72723 11.44395 0.289398 0.151972 -0.085415 11.37171 12.15381 12.06827 -0.070377 -0.054410 0.017751 10.58862 13.16893 10.85981 0.043126 0.017978 -0.040893 10.46886 11.39285 10.73887 -0.034646 0.017534 -0.001134 8.38352 13.53006 13.90487 -0.026853 0.007235 -0.056848 9.35193 14.42092 12.69760 -0.074485 0.053179 -0.049021 10.15649 13.42326 13.91150 -0.025796 0.046671 -0.037533 2.94382 2.07258 16.52471 0.809556 0.498559 0.217718 3.28975 1.39861 14.26133 1.994932 0.701949 -1.633488 18.12540 17.27718 14.24408 0.414968 1.227108 -0.665305 17.77984 -0.01455 16.35889 0.071261 -0.258946 -0.627790 14.49717 3.68773 1.11749 -0.301435 0.088452 -0.067490 16.37086 2.07119 1.04880 -0.719909 0.068843 0.353851 0.06270 4.71286 16.76322 0.523189 -0.199221 0.635597 16.85309 6.19474 16.72856 -0.478548 -0.427831 0.437696 17.01464 1.44335 8.49148 0.848271 0.171211 -0.266310 14.62237 5.90392 18.21129 0.512331 -0.592567 0.062614 16.56706 3.85261 9.02370 0.292582 0.927332 1.236840 0.06558 1.03878 6.02221 1.718795 -0.696934 -0.343891 16.99400 4.59860 2.56516 -0.351531 0.098298 -0.056649 6.02345 17.43937 0.11418 -0.079959 -0.004036 -0.139692 1.96435 12.39678 17.82221 0.192477 1.405620 -0.553752 1.53905 16.46393 15.59058 0.596646 -1.730252 1.693467 14.18645 11.79089 7.41455 0.337749 0.494829 -0.114731 14.57689 16.17872 8.79022 -0.502574 -1.692714 -1.552503 15.31831 16.65225 3.11825 -0.452844 -0.330517 0.384465 12.18736 7.17654 5.78626 0.377033 1.696040 0.640260 6.47575 10.36588 6.30291 1.383755 -0.235406 -0.194603 10.61093 12.35199 5.98928 -1.332198 -1.330000 0.440590 3.18336 3.11319 8.59437 0.713326 -0.463291 0.656586 6.28740 0.41896 10.75265 0.588942 -0.166721 0.188369 4.57871 2.76557 14.82244 -0.168239 -0.514499 0.005855 13.24298 1.46236 13.54375 0.615156 0.185867 0.120457 0.97599 0.23633 17.80960 0.131005 0.325415 -0.565801 17.35863 5.04513 14.24058 0.480023 -0.385299 -0.149344 9.00262 1.30910 18.16635 -1.706278 -0.931498 1.600674 11.87428 4.50343 17.08760 0.221829 -0.412499 -0.735799 15.21209 -0.14774 17.66888 -0.176473 -0.041846 0.077803 17.99025 9.43990 16.09347 0.389123 -0.145010 -0.121911 13.82393 4.89988 14.37170 -0.369180 0.041891 0.023428 16.17984 7.35959 11.21610 -0.113662 -0.507764 1.003076 17.43736 17.61476 3.91586 0.363917 -0.780221 1.297401 17.87655 15.87995 8.17947 -0.027433 -0.299084 0.967515 2.71518 12.39364 5.46053 0.062487 0.519822 0.184308 13.16106 9.43061 1.94781 -0.098428 -0.176781 -0.060279 12.00698 14.57872 5.81390 0.271026 -0.207811 -0.276135 10.05548 14.05379 1.67539 0.273236 -0.150009 0.107302 11.75475 3.90425 10.11898 -3.437103 1.085908 1.665770 7.28744 5.07701 10.31360 1.492654 -0.068866 1.169435 9.35671 7.25998 14.96631 0.072856 -0.214985 -0.143260 4.33275 13.39820 9.44842 -0.228018 -0.042105 -0.303734 2.95669 1.06279 11.86050 -0.259651 -0.917016 -0.141546 1.14921 15.44247 13.33232 1.575131 1.276942 -1.206467 1.29126 14.31285 16.50647 -0.212529 -0.370436 0.020897 17.12204 2.09967 7.71085 1.136063 -0.644338 1.271883 8.38744 11.68817 5.78282 -0.610147 -0.266963 0.234261 14.42824 13.88994 8.44018 -0.025928 0.163640 0.118922 0.35579 3.45254 15.35514 0.437354 -0.260922 -0.064889 4.89450 1.59521 9.24975 0.114642 0.499187 0.025725 14.94549 5.77612 12.49386 -0.047145 0.094973 -0.167940 10.02597 3.05148 17.04235 0.105844 0.451037 0.380448 11.00683 14.74375 3.71851 0.098017 0.153628 0.026608 17.27481 17.03556 6.23183 0.569216 -0.801352 -0.426347 2.26733 17.57754 13.11107 -0.338279 -0.898577 -0.702416 9.40145 4.14915 9.95070 -0.212121 0.208007 -0.139624 12.14993 12.49404 14.45374 0.225954 0.407645 0.140360 13.42614 12.59819 16.22595 0.098141 0.212218 -0.269280 13.28336 14.33275 14.90153 0.086936 -0.364455 -0.044362 15.42311 10.28598 13.46276 -0.233414 0.186361 0.105586 14.30156 10.32949 15.36915 -0.245169 0.278954 -0.521222 13.23377 10.29717 13.52093 0.113164 0.406046 0.024947 3.74556 17.55097 3.25953 -0.159297 -0.217048 0.285606 4.70642 15.71740 2.66296 -0.767647 -0.343646 0.898446 3.39726 15.80429 4.48194 0.350063 0.201269 0.067855 6.98645 16.88446 2.75388 -0.259831 -0.211544 -0.536955 5.80553 0.29985 3.42856 -0.611562 -1.335875 -0.126708 7.48432 17.94915 4.59890 -0.796011 -0.108139 0.990593 4.25402 8.42572 18.29683 0.032521 0.435605 -0.333242 5.57089 7.24317 1.19922 0.627292 0.299301 -0.494337 6.47554 8.53769 -0.22089 -0.474882 0.029526 -0.087576 4.31438 8.40003 15.51564 0.351205 0.145518 -0.123921 6.48475 8.54030 15.69994 -0.176776 -0.070009 -0.332594 5.60078 6.90860 14.54259 0.108647 0.007547 -0.256020 13.85453 4.11591 6.57933 -0.168396 -0.950710 0.400967 12.22082 2.82903 6.30965 0.547075 0.158026 0.612906 12.15101 4.48973 7.80259 0.215217 0.009048 -0.214908 11.45941 0.47121 7.86832 0.436374 -0.349582 -0.063032 12.61503 0.21218 9.68218 -0.047005 0.095300 -0.082807 10.90121 1.49045 9.70713 0.576236 -0.382633 0.450309 6.32250 1.80134 4.83059 -0.537321 -0.004552 1.373675 7.01674 3.66446 4.20201 -0.462124 -0.256300 -0.356126 7.46659 1.85139 2.97631 0.669269 0.364055 -0.391279 8.85734 3.65123 2.33725 0.049351 0.416203 1.426121 8.97487 4.63746 4.20173 -2.009467 4.574962 1.875122 11.13509 1.55423 4.95683 0.504858 -0.229063 0.343056 2.28226 3.68167 17.96681 -1.395993 -1.128474 0.169062 1.55081 2.93922 1.67261 1.051202 -2.689928 -2.665015 2.67093 1.65227 0.38595 -1.333180 0.063308 -0.262771 17.97206 1.68543 2.40206 -0.590290 0.442385 -0.238024 17.40089 0.32416 0.69171 -0.439278 -0.738363 0.344496 1.17577 0.34555 1.63234 -0.283081 -0.292030 0.113723 ----------------------------------------------------------------------------------- total drift: 0.053486 -0.016295 -0.088204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3498.2746841546 eV energy without entropy= -3498.1841145495 energy(sigma->0) = -3498.24449429 d Force = 0.5891139E-04[ 0.130E-04, 0.105E-03] d Energy = 0.6791901E-04-0.901E-05 d Force =-0.6162311E+01[-0.616E+01,-0.616E+01] d Ewald =-0.6162313E+01 0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.8444208E+00 (-0.1493994E+03) number of electron 1802.0000028 magnetization augmentation part 100.8659075 magnetization free energy = -0.349911910581E+04 energy without entropy= -0.349903635916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.5145390E+01 (-0.6298612E+01) number of electron 1802.0000045 magnetization augmentation part 100.9979974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 0.6388 free energy = -0.350426449554E+04 energy without entropy= -0.350432089232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1052342E+01 (-0.1846411E+00) number of electron 1802.0000041 magnetization augmentation part 100.8766087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 0.7460 0.7460 free energy = -0.350321215315E+04 energy without entropy= -0.350313550567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.3317584E-01 (-0.7676561E-01) number of electron 1802.0000043 magnetization augmentation part 100.8041218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 1.5930 1.0307 0.4197 free energy = -0.350317897731E+04 energy without entropy= -0.350317018271E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 5) --------------------------------------- eigenvalue-minimisations : 3056 total energy-change (2. order) :-0.2039120E+00 (-0.5055093E+00) number of electron 1802.0000039 magnetization augmentation part 100.7702227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 2.0166 0.7984 0.7984 0.2756 free energy = -0.350338288934E+04 energy without entropy= -0.350336881336E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 6) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2770010E+00 (-0.1389262E+00) number of electron 1802.0000041 magnetization augmentation part 100.7735504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.1921 0.8161 0.8161 0.8354 0.2821 free energy = -0.350310588836E+04 energy without entropy= -0.350304671930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 7) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.1228306E-01 (-0.6383984E-02) number of electron 1802.0000040 magnetization augmentation part 100.7736143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 2.3248 1.0389 1.0389 0.2830 0.5302 0.5302 free energy = -0.350311817142E+04 energy without entropy= -0.350301834693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 8) --------------------------------------- eigenvalue-minimisations : 2952 total energy-change (2. order) : 0.6071731E-02 (-0.4664244E-02) number of electron 1802.0000042 magnetization augmentation part 100.7777819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 2.3500 1.0944 1.0944 0.6648 0.6648 0.2767 0.3993 free energy = -0.350311209969E+04 energy without entropy= -0.350305778950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 9) --------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) : 0.4562011E-02 (-0.8900613E-03) number of electron 1802.0000041 magnetization augmentation part 100.7803918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 2.3548 1.1324 1.1324 0.9202 0.9202 0.5732 0.2782 0.4270 free energy = -0.350310753768E+04 energy without entropy= -0.350303719042E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1914483E-03 (-0.1954413E-03) number of electron 1802.0000041 magnetization augmentation part 100.7838266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 2.4346 1.2489 1.1893 1.1893 0.8711 0.8711 0.6035 0.2779 0.4185 free energy = -0.350310734623E+04 energy without entropy= -0.350303567611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 11) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.8391806E-04 (-0.9801321E-04) number of electron 1802.0000041 magnetization augmentation part 100.7811364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 2.5846 1.9600 0.9963 0.9963 1.0588 0.7959 0.7959 0.6432 0.2779 0.4166 free energy = -0.350310726231E+04 energy without entropy= -0.350303012050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 12) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.2317228E-04 (-0.2830003E-04) number of electron 1802.0000041 magnetization augmentation part 100.7818888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 2.6086 1.9301 1.0596 1.0596 1.0879 0.8507 0.7968 0.7968 0.5651 0.2779 0.4197 free energy = -0.350310723914E+04 energy without entropy= -0.350303009540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 13) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.2017082E-04 (-0.1236908E-04) number of electron 1802.0000041 magnetization augmentation part 100.7820587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 2.6419 1.9911 1.0691 1.0691 0.9930 0.9930 0.8653 0.8653 0.7057 0.6206 0.2779 0.4184 free energy = -0.350310725931E+04 energy without entropy= -0.350303045460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1682580E-04 (-0.1953868E-05) number of electron 1802.0000041 magnetization augmentation part 100.7821284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 2.5883 2.0576 1.7712 1.0474 1.0474 1.2393 0.8390 0.8390 0.9094 0.2779 0.4189 0.5871 0.6969 free energy = -0.350310727614E+04 energy without entropy= -0.350303085146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2364033E-04 (-0.1587947E-05) number of electron 1802.0000041 magnetization augmentation part 100.7820890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.7128 2.3858 1.5923 1.3584 1.0457 1.0457 0.8891 0.8891 0.8348 0.8348 0.2779 0.4189 0.5841 0.7056 free energy = -0.350310729978E+04 energy without entropy= -0.350303116584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 16) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1084122E-04 (-0.6549239E-06) number of electron 1802.0000041 magnetization augmentation part 100.7820130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 2.8618 2.3787 1.4528 1.4528 1.0317 1.0317 1.1042 1.1042 0.2779 0.8391 0.8391 0.4189 0.7045 0.7045 0.5877 free energy = -0.350310731062E+04 energy without entropy= -0.350303103698E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 17) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.7440380E-05 (-0.3126774E-06) number of electron 1802.0000041 magnetization augmentation part 100.7820130 magnetization free energy = -0.350310731806E+04 energy without entropy= -0.350303096296E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.1746 2 -54.1876 3 -54.2881 4 -53.4617 5 -55.3382 6 -53.9877 7 -56.2402 8 -56.3026 9 -55.0059 10 -53.1932 11 -53.4609 12 -53.3203 13 -53.3601 14 -53.5310 15 -54.1156 16 -54.0857 17 -53.8279 18 -53.8926 19 -54.0926 20 -53.9691 21 -55.4545 22 -56.3787 23 -54.8420 24 -55.0286 25 -54.9071 26 -55.1141 27 -55.0638 28 -53.1709 29 -53.0609 30 -57.2868 31 -57.5004 32 -55.6358 33 -54.2886 34 -54.3988 35 -54.1193 36 -54.2536 37 -54.9753 38 -56.5073 39 -54.9691 40 -54.4246 41 -54.2193 42 -54.3411 43 -54.1740 44 -55.5784 45 -60.6463 46 -60.6302 47 -54.9724 48 -54.9286 49 -54.7753 50 -54.6263 51 -55.9994 52 -54.4146 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0.006 0.099 0.026 -0.013 0.141 0.005 -0.034 0.014 0.000 -0.004 0.002 -0.004 0.005 0.185 0.006 0.000 0.020 0.001 0.016 -0.010 -0.034 0.006 0.099 -0.004 0.001 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 36395.11213 -3619.90897 6642.58307 -583.55464 -2516.87044 -785.07909 Hartree 64383.32723 21716.79964 34451.30466 756.18917 -1886.88108 -1202.88101 E(xc) -7474.90035 -7456.65966 -7469.16670 -7.70948 -4.10546 3.69406 Local ************-40479.96294-63715.41366 -325.51630 4270.24577 2053.48871 n-local -3905.43064 -3922.98792 -3928.88837 0.29105 12.29331 0.38598 augment 807.01802 804.51665 806.65653 3.76873 1.53411 0.66098 Kinetic 31045.59989 30693.43777 31013.16648 181.25612 138.90535 -94.88112 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 126.1637066 107.6059495 172.6133776 24.7246406 15.1215561 -24.6114840 in kB 32.9441166 28.0982784 45.0731466 6.4561471 3.9485707 -6.4265994 external PRESSURE = 35.3718472 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.25847 1.47298 13.54865 0.308531 0.132865 0.107797 1.02225 0.19968 17.78523 -0.288545 0.150886 0.353611 17.36084 5.04123 14.20746 0.597789 -0.874806 0.219573 9.00603 1.30786 18.23806 2.106719 0.854305 -1.468983 11.89572 4.51457 17.04687 -0.289510 -1.475227 -0.736746 15.20574 -0.16397 17.65067 -0.442940 0.189030 -0.003730 18.00491 9.42524 16.10185 0.004426 -0.338243 -0.239791 13.79989 4.91274 14.37435 0.457409 0.851551 -0.454581 16.18892 7.35430 11.20870 0.162695 -0.179087 0.444453 17.43679 17.62952 3.93185 -0.028836 0.310775 -0.073455 17.86911 15.87226 8.20457 0.155731 -0.093028 -0.587942 2.71345 12.40309 5.47196 -0.060623 0.568652 -0.004888 13.15931 9.43354 1.94572 -0.216669 -0.142752 0.024148 12.01990 14.58189 5.81275 0.057874 -0.540940 -0.977233 10.04552 14.06204 1.65990 0.651829 -0.255032 0.583072 11.71246 3.92787 10.10627 0.194501 0.033690 -0.130310 7.27337 5.08846 10.32865 0.349989 0.163635 0.843856 9.37005 7.26603 14.96711 -0.037064 -0.025746 -0.269679 4.33023 13.38210 9.43692 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9.69389 0.176182 0.278925 -0.228198 10.93724 1.44865 9.72559 0.399394 0.048534 0.331336 6.27329 1.81350 4.85760 0.251879 -0.111740 0.557077 6.98998 3.65978 4.20361 -0.204350 -0.743251 -0.407290 7.47785 1.83926 2.97469 0.308782 0.415864 0.372752 8.82660 3.66818 2.34569 0.321081 0.449277 2.187751 8.89975 4.75616 4.26074 -0.115150 -0.608137 -0.428922 11.15328 1.52421 4.99418 -0.132809 -0.394641 -0.101469 2.21318 3.62481 17.95549 -0.837230 -0.266478 -0.061333 1.61506 2.86051 1.68541 0.592490 -1.593774 -1.889915 2.62749 1.60662 0.34096 -0.755291 -0.059985 -0.305434 17.92994 1.71362 2.44928 -0.359276 0.222321 -0.645266 17.40958 0.27138 0.67773 0.393885 0.025408 0.377545 1.11858 0.32270 1.65201 0.266886 -0.180475 0.198486 ----------------------------------------------------------------------------------- total drift: 0.025580 0.018890 -0.023836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3503.1073180600 eV energy without entropy= -3503.0309629577 energy(sigma->0) = -3503.08186636 d Force = 0.4931000E+01[ 0.102E+01, 0.885E+01] d Energy = 0.4832634E+01 0.984E-01 d Force = 0.1632827E+04[ 0.160E+04, 0.166E+04] d Ewald = 0.1632611E+04 0.216E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.832634 1 .order -4.931000 -8.846477 -1.015523 (g-gl).g = 0.233E+02 g.g = 0.250E+02 gl.gl = 0.330E+02 g(Force) = 0.250E+02 g(Stress)= 0.000E+00 ortho =-0.119E-01 gamma = 0.70706 trial = 0.35434 opt step = 0.40461 (harmonic = 0.40029) maximal distance =0.13554096 next E = -3503.179084 (d E = -4.90440) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.6703555E-02 (-0.3017726E+01) number of electron 1801.9999985 magnetization augmentation part 100.7772124 magnetization free energy = -0.350311401417E+04 energy without entropy= -0.350302230800E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1015478E+00 (-0.8610296E-01) number of electron 1801.9999989 magnetization augmentation part 100.7825680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3339 0.3339 free energy = -0.350321556199E+04 energy without entropy= -0.350318990344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.2976706E-01 (-0.6102174E-02) number of electron 1801.9999987 magnetization augmentation part 100.7718199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5198 0.8428 0.1968 free energy = -0.350318579493E+04 energy without entropy= -0.350310326807E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.6481266E-02 (-0.1487429E-02) number of electron 1801.9999987 magnetization augmentation part 100.7708073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 0.9639 0.9639 0.1923 free energy = -0.350317931367E+04 energy without entropy= -0.350309313186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1699957E-02 (-0.7991591E-03) number of electron 1801.9999987 magnetization augmentation part 100.7660965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 2.1080 0.9703 0.1915 0.3164 free energy = -0.350318101362E+04 energy without entropy= -0.350311261844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.2677237E-02 (-0.5817404E-03) number of electron 1801.9999987 magnetization augmentation part 100.7686207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 2.2747 0.9062 0.9062 0.1917 0.3225 free energy = -0.350317833639E+04 energy without entropy= -0.350310109321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.8055169E-04 (-0.1942772E-03) number of electron 1801.9999987 magnetization augmentation part 100.7688454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 2.3068 1.1185 1.1185 0.6567 0.1917 0.3221 free energy = -0.350317841694E+04 energy without entropy= -0.350309845249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 8) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.2717171E-04 (-0.4591241E-04) number of electron 1801.9999987 magnetization augmentation part 100.7686473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 2.3369 1.1419 1.1419 0.7778 0.7778 0.1917 0.3217 free energy = -0.350317838977E+04 energy without entropy= -0.350309859383E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 9) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.2884713E-05 (-0.7053998E-05) number of electron 1801.9999987 magnetization augmentation part 100.7686473 magnetization free energy = -0.350317838688E+04 energy without entropy= -0.350309856437E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2007 2 -54.2118 3 -54.3061 4 -53.4740 5 -55.3547 6 -54.0066 7 -56.2437 8 -56.3013 9 -55.0229 10 -53.2054 11 -53.4614 12 -53.3259 13 -53.3661 14 -53.5452 15 -54.1181 16 -54.0898 17 -53.8303 18 -53.8922 19 -54.0971 20 -53.9704 21 -55.4547 22 -56.3759 23 -54.8418 24 -55.0277 25 -54.9047 26 -55.1106 27 -55.0629 28 -53.1659 29 -53.0673 30 -57.2946 31 -57.4986 32 -55.6270 33 -54.2862 34 -54.3985 35 -54.1143 36 -54.2530 37 -54.9728 38 -56.5042 39 -54.9656 40 -54.4220 41 -54.2154 42 -54.3387 43 -54.1675 44 -55.5714 45 -60.6425 46 -60.6258 47 -54.9752 48 -54.9324 49 -54.7844 50 -54.6317 51 -56.0053 52 -54.4218 53 -57.2960 54 -57.2407 55 -55.3558 56 -53.6045 57 -53.7075 58 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0.258179 0.425161 0.470921 8.82224 3.67058 2.34689 0.353252 0.452427 2.270669 8.88909 4.77300 4.26911 0.057338 -1.027518 -0.602994 11.15586 1.51995 4.99948 -0.211734 -0.412137 -0.154219 2.20337 3.61674 17.95389 -0.756049 -0.134856 -0.096061 1.62418 2.84935 1.68723 0.536767 -1.449835 -1.778750 2.62133 1.60014 0.33458 -0.674961 -0.065718 -0.305348 17.92397 1.71762 2.45598 -0.320926 0.194620 -0.690412 17.41082 0.26389 0.67575 0.484716 0.118302 0.372308 1.11046 0.31946 1.65480 0.351762 -0.169307 0.220295 ----------------------------------------------------------------------------------- total drift: 0.038102 0.016883 -0.040726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3503.1783868834 eV energy without entropy= -3503.0985643730 energy(sigma->0) = -3503.15177938 d Force = 0.7121072E-01[-0.167E-02, 0.144E+00] d Energy = 0.7106882E-01 0.142E-03 d Force = 0.2271367E+03[ 0.227E+03, 0.228E+03] d Ewald = 0.2271362E+03 0.505E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1225645E+01 (-0.1356920E+03) number of electron 1801.9999903 magnetization augmentation part 100.9414844 magnetization free energy = -0.350440403438E+04 energy without entropy= -0.350429479125E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.3626681E+01 (-0.4171677E+01) number of electron 1801.9999900 magnetization augmentation part 101.0751814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 0.7735 free energy = -0.350803071564E+04 energy without entropy= -0.350796420525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1588608E+00 (-0.1624857E+00) number of electron 1801.9999901 magnetization augmentation part 100.9887054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 0.8022 0.8022 free energy = -0.350787185484E+04 energy without entropy= -0.350782546350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.1425882E+00 (-0.4378944E+00) number of electron 1801.9999895 magnetization augmentation part 100.9261548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9628 1.6148 1.0416 0.2320 free energy = -0.350801444306E+04 energy without entropy= -0.350803919074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2015661E+00 (-0.3046645E+00) number of electron 1801.9999902 magnetization augmentation part 100.9094160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 2.0880 0.9445 0.6119 0.2177 free energy = -0.350781287692E+04 energy without entropy= -0.350779530274E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4277703E-01 (-0.2029199E-01) number of electron 1801.9999901 magnetization augmentation part 100.8903578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 2.2511 0.9140 0.9140 0.7067 0.2161 free energy = -0.350777009990E+04 energy without entropy= -0.350770838930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 7) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.3987172E-02 (-0.4727810E-02) number of electron 1801.9999900 magnetization augmentation part 100.9055642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 2.3146 0.9804 0.9804 0.6667 0.6667 0.2161 free energy = -0.350776611273E+04 energy without entropy= -0.350766282944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 8) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.3813891E-03 (-0.2908018E-02) number of electron 1801.9999900 magnetization augmentation part 100.9027290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 2.3291 1.1196 1.1196 0.7907 0.2161 0.5323 0.5323 free energy = -0.350776649412E+04 energy without entropy= -0.350770173067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 9) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.3510573E-02 (-0.4613838E-03) number of electron 1801.9999900 magnetization augmentation part 100.9080023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0246 2.4218 1.1783 1.1783 1.0776 1.0776 0.2161 0.5237 0.5237 free energy = -0.350776298354E+04 energy without entropy= -0.350767984663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.8929078E-04 (-0.1847467E-03) number of electron 1801.9999900 magnetization augmentation part 100.9113920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 2.5269 1.3877 1.3877 1.0351 1.0351 0.9150 0.2161 0.5174 0.5174 free energy = -0.350776289425E+04 energy without entropy= -0.350767488476E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 11) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.7047458E-04 (-0.8423480E-04) number of electron 1801.9999900 magnetization augmentation part 100.9094320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 2.5363 1.6497 1.0171 1.0171 1.0710 0.9590 0.9590 0.2161 0.5262 0.5262 free energy = -0.350776296473E+04 energy without entropy= -0.350767457587E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 12) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.7751150E-05 (-0.1280964E-04) number of electron 1801.9999900 magnetization augmentation part 100.9101817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 2.6355 2.0108 1.2069 1.2069 0.2161 0.5213 0.5213 1.0533 1.0533 0.8430 0.8430 free energy = -0.350776295697E+04 energy without entropy= -0.350767416212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 13) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.2343273E-04 (-0.1012800E-04) number of electron 1801.9999900 magnetization augmentation part 100.9101955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.6647 2.1013 1.4838 0.2161 1.0037 1.0037 1.1075 0.9431 0.9431 0.5223 0.5223 0.6987 free energy = -0.350776298041E+04 energy without entropy= -0.350767421074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 14) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1638294E-04 (-0.2856876E-05) number of electron 1801.9999900 magnetization augmentation part 100.9098978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.6281 2.2733 1.5419 1.0753 1.0753 1.3368 0.2161 0.5219 0.5219 0.8852 0.8852 0.7859 0.7859 free energy = -0.350776299679E+04 energy without entropy= -0.350767451815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 15) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.1422429E-04 (-0.2628172E-05) number of electron 1801.9999900 magnetization augmentation part 100.9098232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 2.7017 2.3461 1.5228 1.5228 1.0658 1.0658 0.2161 1.0173 1.0173 0.8595 0.8595 0.5222 0.5222 0.7102 free energy = -0.350776301101E+04 energy without entropy= -0.350767410809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1133385E-04 (-0.1010885E-05) number of electron 1801.9999900 magnetization augmentation part 100.9098586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 3.3958 2.5061 1.5801 1.4963 1.4963 1.0566 1.0566 0.2161 0.5221 0.5221 0.8794 0.8794 0.9345 0.7486 0.7486 free energy = -0.350776302235E+04 energy without entropy= -0.350767385898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 17) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1100473E-04 (-0.4737564E-06) number of electron 1801.9999900 magnetization augmentation part 100.9099671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 3.6573 2.5994 1.9694 1.4094 1.4094 1.0660 1.0660 0.2161 0.5221 0.5221 1.0155 0.9147 0.9147 0.8526 0.8526 0.7127 free energy = -0.350776303335E+04 energy without entropy= -0.350767354300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 18) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.4309550E-05 (-0.6870792E-06) number of electron 1801.9999900 magnetization augmentation part 100.9099671 magnetization free energy = -0.350776303766E+04 energy without entropy= -0.350767354127E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0624 2 -54.0857 3 -54.1960 4 -53.3128 5 -55.2091 6 -53.8890 7 -56.1672 8 -56.2092 9 -54.9612 10 -53.2821 11 -53.4626 12 -53.3440 13 -53.4132 14 -53.5600 15 -54.0957 16 -54.0948 17 -53.8024 18 -53.8852 19 -54.1123 20 -53.9750 21 -55.4690 22 -56.4035 23 -54.8584 24 -55.0420 25 -54.9145 26 -55.1273 27 -55.0754 28 -53.1360 29 -53.0187 30 -57.2871 31 -57.5476 32 -55.6497 33 -54.3012 34 -54.4204 35 -54.1362 36 -54.2764 37 -54.9831 38 -56.4401 39 -54.9260 40 -54.4022 41 -54.1770 42 -54.3261 43 -54.1386 44 -55.5133 45 -60.6179 46 -60.5973 47 -54.8912 48 -54.8502 49 -54.7449 50 -54.5682 51 -55.9735 52 -54.3610 53 -57.2974 54 -57.2097 55 -55.3217 56 -53.6159 57 -53.6971 58 -53.5015 59 -53.3908 60 -53.9510 61 -54.8172 62 -54.9477 63 -54.4940 64 -54.1740 65 -54.4899 66 -54.6137 67 -55.9474 68 -56.2928 69 -54.7309 70 -54.8318 71 -54.7753 72 -55.0628 73 -54.8911 74 -54.4398 75 -53.6869 76 -57.2871 77 -57.1785 78 -55.5205 79 -54.2477 80 -54.1826 81 -54.0601 82 -54.1714 83 -54.7440 84 -55.8351 85 -54.6522 86 -54.1884 87 -54.0442 88 -54.2410 89 -54.1087 90 -55.4311 91 -60.2954 92 -60.2187 93 -54.7348 94 -54.6751 95 -54.7006 96 -54.5341 97 -56.2637 98 -54.5937 99 -57.0729 100 -57.0601 101 -55.8243 102 -54.3355 103 -54.4214 104 -54.4036 105 -54.3563 106 -54.5346 107 -54.7758 108 -54.6755 109 -54.3680 110 -54.4812 111 -54.5522 112 -54.6848 113 -56.1192 114 -56.2060 115 -54.6179 116 -54.6887 117 -54.4470 118 -54.9162 119 -55.3114 120 -53.7617 121 -53.6269 122 -57.0296 123 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-54.3526 201 -54.2800 202 -54.5479 203 -54.1970 204 -54.3955 205 -55.9548 206 -56.4205 207 -54.6050 208 -54.6414 209 -54.9966 210 -55.2351 211 -54.9102 212 -52.8174 213 -53.4229 214 -57.5043 215 -57.1409 216 -55.5745 217 -54.1454 218 -54.3641 219 -54.1933 220 -54.6174 221 -56.0249 222 -56.2158 223 -54.5958 224 -54.2510 225 -54.1124 226 -53.6555 227 -53.9841 228 -55.5199 229 -58.5431 230 -60.0707 231 -55.0600 232 -54.9034 233 -54.6353 234 -54.9138 235 -56.2157 236 -54.6335 237 -57.1767 238 -57.2406 239 -55.6210 240 -54.0906 241 -54.0292 242 -54.1579 243 -54.0635 244 -54.1792 245 -54.4261 246 -54.2911 247 -54.1550 248 -54.2089 249 -54.0820 250 -54.1443 251 -55.5068 252 -56.1166 253 -54.6158 254 -54.6622 255 -54.8979 256 -55.0433 257 -54.9459 258 -53.4980 259 -53.5561 260 -57.4373 261 -57.3238 262 -55.9159 263 -54.7914 264 -54.9093 265 -54.7904 266 -55.4526 267 -56.9636 268 -56.0279 269 -54.7907 270 -53.9169 271 -54.0242 272 -54.0785 273 -53.9793 274 -54.2936 275 -59.4102 276 -59.9879 277 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-36.8043 432 -36.8907 433 -36.8037 434 -36.8913 435 -36.9021 436 -37.0046 437 -38.2593 438 -38.1423 439 -38.2926 440 -38.8604 441 -37.3354 442 -36.9463 443 -38.1282 444 -37.6305 445 -39.3885 446 -37.6692 447 -74.9063 448 -74.8262 449 -76.5089 450 -77.4315 451 -76.3578 452 -76.0654 453 -76.1285 454 -76.0768 455 -77.1910 456 -77.5152 457 -75.9429 458 -76.1802 459 -75.9083 460 -75.9321 461 -77.6652 462 -77.5262 463 -76.4569 464 -75.8037 465 -76.0737 466 -76.3504 467 -77.6702 468 -77.4546 469 -75.8503 470 -75.9542 471 -75.5669 472 -75.6408 473 -76.8507 474 -77.5878 475 -75.9496 476 -76.2975 477 -76.0077 478 -76.0430 479 -77.2695 480 -76.6913 481 -76.0258 482 -76.2734 483 -70.8684 484 -69.1021 485 -70.6833 486 -70.6958 487 -70.7514 488 -70.5865 489 -70.4295 490 -70.9023 491 -70.8600 492 -70.3302 493 -70.9608 494 -70.7394 495 -82.5544 496 -82.4869 497 -82.5825 498 -82.5085 499 -82.6169 500 -82.3013 501 -81.9928 502 -82.2663 503 -82.2208 504 -82.2357 505 -82.4696 506 -82.5302 507 -82.2386 508 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9.70105 0.562030 0.093943 -0.154409 10.97928 1.40945 9.74930 0.250353 0.382198 0.095860 6.23104 1.82323 4.89212 0.814087 -0.275668 -0.117032 6.96074 3.64106 4.19791 0.023823 -0.560619 -0.369468 7.49347 1.83480 2.98137 -0.157754 0.330022 0.704085 8.80255 3.69282 2.39392 0.427234 0.534013 1.962582 8.82680 4.85496 4.30824 0.597574 -1.986787 -0.905105 11.16747 1.48741 5.02825 -0.490290 -0.379975 -0.190336 2.13187 3.56645 17.94266 0.000856 0.891896 -0.333364 1.68775 2.75754 1.66675 0.314307 0.109464 1.324463 2.57286 1.56052 0.29130 0.291510 -0.351147 -0.530673 17.88284 1.74479 2.48363 -0.125710 0.109689 -0.876173 17.42667 0.22151 0.67051 -0.336394 -0.144912 0.209268 1.06846 0.29724 1.67525 0.133448 -0.057498 -0.290792 ----------------------------------------------------------------------------------- total drift: 0.044935 0.062360 0.008426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3507.7630376623 eV energy without entropy= -3507.6735412691 energy(sigma->0) = -3507.73320553 d Force = 0.4577800E+01[ 0.150E+01, 0.765E+01] d Energy = 0.4584651E+01-0.685E-02 d Force = 0.1316335E+04[ 0.130E+04, 0.134E+04] d Ewald = 0.1316298E+04 0.373E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -4.584651 1 .order -4.577800 -7.650868 -1.504733 (g-gl).g = 0.205E+02 g.g = 0.210E+02 gl.gl = 0.250E+02 g(Force) = 0.210E+02 g(Stress)= 0.000E+00 ortho =-0.333E-01 gamma = 0.81933 trial = 0.36439 opt step = 0.45361 (harmonic = 0.45361) maximal distance =0.13056966 next E = -3507.940386 (d E = -4.76200) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.9949306E-02 (-0.8162252E+01) number of electron 1801.9999937 magnetization augmentation part 100.9478530 magnetization free energy = -0.350777298266E+04 energy without entropy= -0.350767775686E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1873799E+00 (-0.2185283E+00) number of electron 1801.9999937 magnetization augmentation part 100.9617377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7896 0.7896 free energy = -0.350796036258E+04 energy without entropy= -0.350787999350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.1440667E-02 (-0.1370249E-01) number of electron 1801.9999937 magnetization augmentation part 100.9597291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 0.8700 0.3721 free energy = -0.350796180325E+04 energy without entropy= -0.350786719322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1030696E-01 (-0.1569007E-01) number of electron 1801.9999936 magnetization augmentation part 100.9461290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 1.6646 1.0223 0.2050 free energy = -0.350795149629E+04 energy without entropy= -0.350786641012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.5148186E-02 (-0.1199472E-01) number of electron 1801.9999938 magnetization augmentation part 100.9483328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8935 2.0476 1.0033 0.3261 0.1968 free energy = -0.350795664447E+04 energy without entropy= -0.350790424688E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 6) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1081498E-01 (-0.3786840E-02) number of electron 1801.9999936 magnetization augmentation part 100.9463823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 2.2849 0.8895 0.8895 0.1950 0.3049 free energy = -0.350794582949E+04 energy without entropy= -0.350785476666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 7) --------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.4086527E-03 (-0.3753544E-03) number of electron 1801.9999936 magnetization augmentation part 100.9470422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 2.3306 1.0874 1.0874 0.7768 0.3045 0.1950 free energy = -0.350794623814E+04 energy without entropy= -0.350785593320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 8) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.3466234E-04 (-0.1443756E-03) number of electron 1801.9999936 magnetization augmentation part 100.9463581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 2.3705 1.1299 1.1299 0.7766 0.7766 0.1950 0.3041 free energy = -0.350794620348E+04 energy without entropy= -0.350785615614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 9) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.1372932E-04 (-0.1683901E-04) number of electron 1801.9999936 magnetization augmentation part 100.9472210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 2.4148 1.0824 1.0824 1.1583 1.1583 0.1950 0.3043 0.6815 free energy = -0.350794618975E+04 energy without entropy= -0.350785555938E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 10) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.3661262E-07 (-0.9911253E-05) number of electron 1801.9999936 magnetization augmentation part 100.9472210 magnetization free energy = -0.350794618979E+04 energy without entropy= -0.350785545504E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0311 2 -54.0566 3 -54.1707 4 -53.2764 5 -55.1765 6 -53.8625 7 -56.1533 8 -56.1898 9 -54.9551 10 -53.3076 11 -53.4748 12 -53.3562 13 -53.4327 14 -53.5721 15 -54.0945 16 -54.0988 17 -53.7975 18 -53.8841 19 -54.1177 20 -53.9767 21 -55.4723 22 -56.4093 23 -54.8616 24 -55.0447 25 -54.9162 26 -55.1305 27 -55.0776 28 -53.1318 29 -53.0100 30 -57.2848 31 -57.5590 32 -55.6547 33 -54.3042 34 -54.4254 35 -54.1412 36 -54.2820 37 -54.9856 38 -56.4242 39 -54.9164 40 -54.3974 41 -54.1678 42 -54.3231 43 -54.1316 44 -55.4990 45 -60.6117 46 -60.5902 47 -54.8714 48 -54.8304 49 -54.7360 50 -54.5540 51 -55.9670 52 -54.3470 53 -57.2990 54 -57.2037 55 -55.3157 56 -53.6209 57 -53.6982 58 -53.5003 59 -53.3951 60 -53.9517 61 -54.8141 62 -54.9704 63 -54.5222 64 -54.1935 65 -54.4920 66 -54.6344 67 -55.9595 68 -56.2818 69 -54.7201 70 -54.8181 71 -54.7588 72 -55.0486 73 -54.8727 74 -54.4489 75 -53.7123 76 -57.2897 77 -57.1686 78 -55.5093 79 -54.2415 80 -54.1754 81 -54.0523 82 -54.1670 83 -54.7380 84 -55.8244 85 -54.6438 86 -54.1801 87 -54.0317 88 -54.2329 89 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0.082927 -0.924852 17.43055 0.21113 0.66923 -0.596699 -0.241230 0.160307 1.05817 0.29180 1.68025 0.095782 -0.036119 -0.421783 ----------------------------------------------------------------------------------- total drift: 0.098041 0.109989 0.000378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3507.9461897899 eV energy without entropy= -3507.8554550429 energy(sigma->0) = -3507.91594487 d Force = 0.1834934E+00[-0.141E-02, 0.368E+00] d Energy = 0.1831521E+00 0.341E-03 d Force = 0.3162168E+03[ 0.315E+03, 0.317E+03] d Ewald = 0.3162162E+03 0.626E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1473961E+00 (-0.1370770E+03) number of electron 1801.9999791 magnetization augmentation part 100.7723563 magnetization free energy = -0.350809358588E+04 energy without entropy= -0.350808523210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.3632135E+01 (-0.4398911E+01) number of electron 1801.9999787 magnetization augmentation part 100.8200902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 0.6663 free energy = -0.351172572077E+04 energy without entropy= -0.351169665842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 2864 total energy-change (2. order) : 0.4080116E-01 (-0.9265820E+00) number of electron 1801.9999787 magnetization augmentation part 100.8199287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6230 0.7772 0.4689 free energy = -0.351168491961E+04 energy without entropy= -0.351172745798E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.3631322E+00 (-0.6741157E-01) number of electron 1801.9999787 magnetization augmentation part 100.7474476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 1.5718 1.0522 0.4081 free energy = -0.351132178740E+04 energy without entropy= -0.351124942137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 5) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.1226287E+00 (-0.1611775E+00) number of electron 1801.9999788 magnetization augmentation part 100.6936738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 2.0946 1.0074 0.4414 0.4414 free energy = -0.351144441610E+04 energy without entropy= -0.351139615445E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1204190E+00 (-0.8458445E-01) number of electron 1801.9999788 magnetization augmentation part 100.6865326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 2.2304 0.7791 0.7791 0.5138 0.5138 free energy = -0.351132399707E+04 energy without entropy= -0.351128759143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 7) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) : 0.1688975E-01 (-0.7099903E-02) number of electron 1801.9999788 magnetization augmentation part 100.6944888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 2.2532 1.0869 1.0869 0.9181 0.4613 0.4613 free energy = -0.351130710732E+04 energy without entropy= -0.351125598190E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 8) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) : 0.2463128E-02 (-0.2374785E-01) number of electron 1801.9999787 magnetization augmentation part 100.7142357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 2.3238 0.9556 0.9556 0.7832 0.7832 0.4432 0.4432 free energy = -0.351130464419E+04 energy without entropy= -0.351122482809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 9) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.3628325E-02 (-0.1105658E-01) number of electron 1801.9999788 magnetization augmentation part 100.7116307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 2.3754 1.1429 1.1429 0.7602 0.7602 0.4643 0.4643 0.4172 free energy = -0.351130101587E+04 energy without entropy= -0.351126289486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 10) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.3691678E-02 (-0.2505848E-02) number of electron 1801.9999788 magnetization augmentation part 100.7114328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 2.3876 1.1304 1.1304 0.9608 0.9608 0.4562 0.4562 0.5840 0.5840 free energy = -0.351129732419E+04 energy without entropy= -0.351124124834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 11) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.2696500E-03 (-0.1865501E-03) number of electron 1801.9999788 magnetization augmentation part 100.7123375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 2.4796 1.4249 1.0654 1.0654 1.0826 0.7311 0.7311 0.4660 0.4660 0.4877 free energy = -0.351129759384E+04 energy without entropy= -0.351124303253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 12) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1983368E-05 (-0.1025078E-03) number of electron 1801.9999788 magnetization augmentation part 100.7103337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0248 2.5992 1.9200 0.8870 0.8870 1.0744 0.9980 0.7373 0.7373 0.4625 0.4625 0.5077 free energy = -0.351129759185E+04 energy without entropy= -0.351123962961E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 13) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1721913E-03 (-0.6143702E-04) number of electron 1801.9999788 magnetization augmentation part 100.7115084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 2.6144 1.9643 0.9963 0.9963 1.1475 0.7918 0.7918 0.9235 0.4628 0.4628 0.5334 0.5334 free energy = -0.351129741966E+04 energy without entropy= -0.351123740375E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 14) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.6375946E-04 (-0.2431254E-04) number of electron 1801.9999788 magnetization augmentation part 100.7118304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 2.6695 2.0203 1.0195 1.0195 1.2101 1.0814 0.8467 0.8467 0.6118 0.6118 0.4619 0.4619 0.4973 free energy = -0.351129748342E+04 energy without entropy= -0.351123746838E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3422034E-04 (-0.4187851E-05) number of electron 1801.9999788 magnetization augmentation part 100.7118652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 2.6378 2.3957 1.6406 1.2360 0.9448 0.9448 0.8015 0.8015 0.9575 0.4626 0.4626 0.6666 0.6666 0.5181 free energy = -0.351129751764E+04 energy without entropy= -0.351123694309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 16) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3765085E-04 (-0.1246731E-05) number of electron 1801.9999788 magnetization augmentation part 100.7118530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 2.8117 2.5027 1.5507 1.5507 0.9737 0.9737 0.8336 0.8336 0.9473 0.9473 0.4625 0.4625 0.6656 0.6656 0.5177 free energy = -0.351129755529E+04 energy without entropy= -0.351123746972E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 17) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2531776E-04 (-0.1130351E-05) number of electron 1801.9999788 magnetization augmentation part 100.7116911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 3.0629 2.5280 1.6794 1.6794 0.9761 0.9761 1.0257 1.0257 0.8185 0.8185 0.9431 0.4625 0.4625 0.6512 0.6512 0.5173 free energy = -0.351129758061E+04 energy without entropy= -0.351123740214E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 18) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1752550E-04 (-0.4595880E-06) number of electron 1801.9999788 magnetization augmentation part 100.7116920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 3.5037 2.6155 1.7251 1.7251 1.1778 1.1778 0.9821 0.9821 0.8218 0.8218 0.9773 0.9773 0.4625 0.4625 0.6462 0.6462 0.5169 free energy = -0.351129759814E+04 energy without entropy= -0.351123724148E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 19) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.8898016E-05 (-0.2265647E-06) number of electron 1801.9999788 magnetization augmentation part 100.7116920 magnetization free energy = -0.351129760703E+04 energy without entropy= -0.351123728546E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.9235 2 -53.9658 3 -54.0992 4 -53.1697 5 -55.0825 6 -53.7820 7 -56.1018 8 -56.1591 9 -54.9152 10 -53.3225 11 -53.4798 12 -53.3784 13 -53.4519 14 -53.5887 15 -54.1033 16 -54.1317 17 -53.7820 18 -53.8903 19 -54.1426 20 -54.0259 21 -55.5222 22 -56.4569 23 -54.8870 24 -55.0769 25 -54.9451 26 -55.1364 27 -55.0992 28 -53.1773 29 -53.0118 30 -57.3126 31 -57.5404 32 -55.6818 33 -54.3190 34 -54.4505 35 -54.1563 36 -54.3020 37 -55.0169 38 -56.4222 39 -54.9276 40 -54.3937 41 -54.1411 42 -54.3205 43 -54.1262 44 -55.5159 45 -60.6076 46 -60.5874 47 -54.8973 48 -54.8460 49 -54.7781 50 -54.5919 51 -56.0004 52 -54.3719 53 -57.2694 54 -57.0943 55 -55.3201 56 -53.6408 57 -53.6928 58 -53.4901 59 -53.4403 60 -53.9795 61 -54.7453 62 -55.0460 63 -54.6335 64 -54.3005 65 -54.5504 66 -54.7280 67 -56.0465 68 -56.3409 69 -54.8014 70 -54.8775 71 -54.8241 72 -55.1186 73 -54.9407 74 -54.3414 75 -53.7683 76 -57.2747 77 -57.1510 78 -55.5461 79 -54.2515 80 -54.2023 81 -54.0680 82 -54.1971 83 -54.7912 84 -55.8766 85 -54.6883 86 -54.1923 87 -54.0260 88 -54.2546 89 -54.1103 90 -55.4370 91 -60.2535 92 -60.2151 93 -54.7885 94 -54.7330 95 -54.7556 96 -54.5822 97 -56.3394 98 -54.6456 99 -57.1101 100 -57.0983 101 -55.9220 102 -54.4279 103 -54.4955 104 -54.4722 105 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occupancy for first ion, spin component: 1 8.730 -3.971 0.203 -0.073 -0.022 0.028 -0.005 -0.001 -3.971 1.889 -0.116 0.025 0.002 -0.014 0.000 -0.001 0.203 -0.116 1.645 0.071 -0.219 0.143 0.011 -0.035 -0.073 0.025 0.071 1.978 0.047 0.011 0.190 0.010 -0.022 0.002 -0.219 0.047 1.358 -0.035 0.010 0.104 0.028 -0.014 0.143 0.011 -0.035 0.014 0.001 -0.005 -0.005 0.000 0.011 0.190 0.010 0.001 0.020 0.001 -0.001 -0.001 -0.035 0.010 0.104 -0.005 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 34325.56145 -4462.69587 6252.59231 -648.95340 -2302.34041 -833.05212 Hartree 62285.76720 20890.49995 34100.80114 752.78962 -1680.54882 -1260.60815 E(xc) -7470.15031 -7452.21764 -7464.89076 -8.09767 -4.21423 3.81483 Local ************-38818.02257-62980.93057 -266.55960 3847.28164 2158.27863 n-local -3898.17727 -3915.45573 -3924.93962 -0.18193 11.89894 1.03308 augment 807.20749 805.64172 806.31558 4.03677 2.41562 0.54420 Kinetic 31005.04328 30665.29833 30986.16532 186.83947 147.20027 -98.30437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 105.3034728 85.4195722 147.4847887 19.8732505 21.6929931 -28.2938930 in kB 27.4970511 22.3049277 38.5115198 5.1893425 5.6645173 -7.3881573 external PRESSURE = 29.4378328 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 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0.051621 -0.931402 18.06722 17.28525 14.02094 -0.328798 0.583858 -0.193353 17.76840 -0.14753 16.24494 0.208960 -0.204457 -0.210423 14.36963 3.68579 1.15562 -0.199130 0.158542 0.015235 16.20660 2.06893 1.14647 -0.606298 -0.588606 0.760595 0.09052 4.62908 16.94206 0.243402 -0.301672 0.870638 16.76994 6.12661 16.80930 -0.173915 -0.352318 0.360143 17.18505 1.45867 8.48216 0.721930 0.375052 -0.160181 14.59385 5.87994 18.26695 0.020730 -0.039605 -0.164188 16.73219 3.93268 9.02307 0.009996 1.044697 1.140204 0.27351 1.18850 6.06086 1.165569 -0.891811 -0.621609 16.95750 4.60998 2.60071 0.803958 -0.418322 0.235246 5.98234 17.42536 0.13523 -0.217146 0.148547 -0.352110 1.95434 12.37509 17.79580 0.089407 1.034171 -0.529271 1.49766 16.46088 15.65394 0.138945 -0.569496 0.579216 14.23916 11.75092 7.42558 0.414621 0.827398 0.030168 14.44876 16.19077 8.78192 -0.296523 -1.904159 -2.011904 15.22827 16.63798 3.21008 -0.442109 0.150560 -0.033383 12.17901 7.29851 5.75379 -0.577968 -0.913179 -0.486645 6.44314 10.31228 6.30866 1.489110 -0.044057 -0.304702 10.56707 12.37114 6.14648 -1.297065 -1.334529 0.134120 3.15281 3.10541 8.52980 1.213294 -0.606641 1.145029 6.34841 0.44155 10.73384 -0.223410 0.930539 -0.349472 4.58109 2.69743 14.75379 -0.075516 0.111008 -0.283723 13.29108 1.49931 13.55971 -0.620297 0.012922 -0.243790 1.07709 0.12619 17.76628 -1.876228 -0.396653 -0.111777 17.39627 5.01856 14.14311 0.518914 -0.427661 0.284415 9.10528 1.34464 0.00046 -2.015643 -0.860049 1.385853 11.94393 4.51897 16.93269 -0.453254 -1.464555 -0.418772 15.16869 -0.18534 17.61373 -0.083682 -0.004841 -0.060364 18.02784 9.37833 16.10674 -0.120894 -0.094271 0.033363 13.75936 4.96283 14.36862 0.376425 0.632489 -0.355838 16.23131 7.35206 11.17820 -0.254506 -0.545136 1.911032 17.42718 17.69313 3.93859 0.623053 -1.206700 1.663939 17.86097 15.85313 8.24262 0.149351 0.168272 -0.493628 2.70820 12.44414 5.48936 0.236169 -0.141017 -0.120435 13.14481 9.43039 1.94677 -0.134388 -0.137682 0.358616 12.05747 14.57984 5.80470 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9.31831 4.20561 9.95544 0.082136 0.162932 0.513202 12.15930 12.55545 14.46597 -0.187572 -0.022685 -0.128828 13.44887 12.63181 16.21058 0.188513 -0.066540 0.212687 13.29359 14.34762 14.91062 0.167729 0.566043 -0.097159 15.39850 10.28429 13.46954 0.192890 -0.076521 -0.133950 14.23738 10.34031 15.32578 -0.017603 0.059489 0.453558 13.22019 10.35426 13.48150 -0.258039 0.260952 -0.208811 3.66399 17.49037 3.28554 -0.116787 -0.230121 0.060692 4.53323 15.58553 2.75611 0.079590 -0.459555 -0.178596 3.32307 15.79044 4.53806 -0.117868 -0.027610 0.912075 6.90490 16.82985 2.76303 -0.280428 -0.223032 0.074238 5.68307 0.19267 3.39651 0.085945 0.012186 0.180993 7.37816 17.92580 4.67342 -0.973590 -0.057203 -0.211906 4.27971 8.53222 18.25560 0.045673 -0.100144 -0.053833 5.68497 7.30837 1.10072 -0.057462 0.020101 0.166751 6.45613 8.63966 -0.28466 0.441501 0.810963 -0.711534 4.35392 8.44883 15.47844 -0.105297 0.251055 -0.193793 6.50123 8.59158 15.60530 0.284155 0.081749 -0.048856 5.61919 6.92781 14.50907 0.033617 0.114428 -0.175560 13.91934 3.96965 6.61088 0.383715 -0.264162 -0.023980 12.18515 2.83289 6.36335 0.108060 -0.223319 0.188439 12.22240 4.52697 7.76811 0.050047 -0.280596 0.019841 11.57804 0.39200 7.89358 0.300304 0.326469 -0.154888 12.69954 0.15050 9.70503 0.847906 -0.223330 0.038162 11.02532 1.37934 9.77417 0.163775 0.495903 -0.156497 6.20694 1.82695 4.92303 0.857654 -0.515520 -0.361477 6.93283 3.61165 4.18480 0.063954 0.198049 -0.219581 7.50504 1.83714 3.00260 -0.494966 0.045752 0.447294 8.78777 3.72807 2.48088 0.348004 0.694952 0.586186 8.76787 4.91080 4.33623 0.683426 -1.769833 -0.731362 11.17100 1.44364 5.05756 -0.624418 -0.285271 -0.016020 2.05356 3.52936 17.92284 0.504223 1.087753 -0.072824 1.76577 2.66121 1.68256 0.201509 0.814496 1.811216 2.52671 1.50807 0.23109 0.805344 -0.032066 -0.601126 17.83454 1.77732 2.49889 -0.005978 0.090808 -0.986354 17.43424 0.16879 0.66736 -2.010210 -0.863934 -0.017707 1.02213 0.27119 1.69117 -0.201930 0.048474 -1.125622 ----------------------------------------------------------------------------------- total drift: 0.110737 0.044157 -0.021081 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3511.2976070350 eV energy without entropy= -3511.2372854618 energy(sigma->0) = -3511.27749984 d Force = 0.3421751E+01[ 0.124E+00, 0.672E+01] d Energy = 0.3351417E+01 0.703E-01 d Force = 0.1442731E+04[ 0.142E+04, 0.146E+04] d Ewald = 0.1442678E+04 0.537E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.351417 1 .order -3.421751 -6.719320 -0.124182 (g-gl).g = 0.188E+02 g.g = 0.184E+02 gl.gl = 0.210E+02 g(Force) = 0.184E+02 g(Stress)= 0.000E+00 ortho =-0.158E-01 gamma = 0.89357 trial = 0.36633 opt step = 0.37371 (harmonic = 0.37323) maximal distance =0.10905873 next E = -3511.298857 (d E = -3.35267) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.1079051E-03 (-0.5575242E-01) number of electron 1801.9999795 magnetization augmentation part 100.7076856 magnetization free energy = -0.351129770604E+04 energy without entropy= -0.351123888277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1302337E-02 (-0.1560652E-02) number of electron 1801.9999795 magnetization augmentation part 100.7069158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 0.6629 free energy = -0.351129900838E+04 energy without entropy= -0.351123726849E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 2864 total energy-change (2. order) :-0.5432431E-04 (-0.3391909E-03) number of electron 1801.9999795 magnetization augmentation part 100.7081930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5854 0.9078 0.2630 free energy = -0.351129906270E+04 energy without entropy= -0.351124215436E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2053497E-03 (-0.1566757E-03) number of electron 1801.9999795 magnetization augmentation part 100.7072071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 1.6265 1.0357 0.2265 free energy = -0.351129885735E+04 energy without entropy= -0.351123933672E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) :-0.5665584E-04 (-0.1963458E-04) number of electron 1801.9999795 magnetization augmentation part 100.7072222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 2.0952 1.0103 0.3198 0.2264 free energy = -0.351129891401E+04 energy without entropy= -0.351123682646E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 6) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.6436797E-04 (-0.1089471E-04) number of electron 1801.9999795 magnetization augmentation part 100.7069140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9234 2.2901 0.9024 0.9024 0.2247 0.2972 free energy = -0.351129884964E+04 energy without entropy= -0.351123939629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2640605E-05 (-0.2135222E-05) number of electron 1801.9999795 magnetization augmentation part 100.7069140 magnetization free energy = -0.351129885228E+04 energy without entropy= -0.351123928052E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.9215 2 -53.9641 3 -54.0979 4 -53.1679 5 -55.0807 6 -53.7804 7 -56.1009 8 -56.1586 9 -54.9145 10 -53.3229 11 -53.4800 12 -53.3790 13 -53.4524 14 -53.5891 15 -54.1035 16 -54.1324 17 -53.7816 18 -53.8905 19 -54.1431 20 -54.0269 21 -55.5232 22 -56.4578 23 -54.8875 24 -55.0775 25 -54.9456 26 -55.1364 27 -55.0995 28 -53.1781 29 -53.0121 30 -57.3130 31 -57.5401 32 -55.6822 33 -54.3191 34 -54.4508 35 -54.1564 36 -54.3023 37 -55.0175 38 -56.4223 39 -54.9279 40 -54.3936 41 -54.1406 42 -54.3205 43 -54.1262 44 -55.5163 45 -60.6076 46 -60.5873 47 -54.8979 48 -54.8465 49 -54.7791 50 -54.5930 51 -56.0014 52 -54.3726 53 -57.2692 54 -57.0930 55 -55.3205 56 -53.6416 57 -53.6930 58 -53.4902 59 -53.4417 60 -53.9804 61 -54.7440 62 -55.0478 63 -54.6359 64 -54.3031 65 -54.5517 66 -54.7301 67 -56.0486 68 -56.3420 69 -54.8030 70 -54.8786 71 -54.8253 72 -55.1198 73 -54.9419 74 -54.3405 75 -53.7697 76 -57.2749 77 -57.1511 78 -55.5469 79 -54.2518 80 -54.2030 81 -54.0682 82 -54.1977 83 -54.7924 84 -55.8777 85 -54.6892 86 -54.1926 87 -54.0258 88 -54.2550 89 -54.1104 90 -55.4373 91 -60.2534 92 -60.2154 93 -54.7897 94 -54.7341 95 -54.7567 96 -54.5833 97 -56.3409 98 -54.6467 99 -57.1111 100 -57.0991 101 -55.9239 102 -54.4297 103 -54.4969 104 -54.4735 105 -54.3950 106 -54.5876 107 -54.8399 108 -54.7208 109 -54.4204 110 -54.5009 111 -54.5818 112 -54.7326 113 -56.1618 114 -56.2649 115 -54.6594 116 -54.7301 117 -54.4815 118 -54.9479 119 -55.3426 120 -53.8162 121 -53.7265 122 -56.9987 123 -57.2454 124 -56.0191 125 -54.5555 126 -54.5478 127 -55.0352 128 -54.8122 129 -55.4714 130 -56.6564 131 -55.1004 132 -54.4405 133 -54.3730 134 -54.3225 135 -54.3635 136 -55.7679 137 -60.4047 138 -60.4654 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-0.005 0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 34308.53721 -4469.96214 6248.26035 -649.69126 -2299.34677 -833.66709 Hartree 62268.09446 20883.04996 34097.43786 752.92854 -1678.57441 -1260.87992 E(xc) -7470.05749 -7452.12743 -7464.80491 -8.10307 -4.21177 3.81482 Local ************-38803.39783-62973.55339 -266.10556 3842.50997 2159.02545 n-local -3898.03970 -3915.32288 -3924.80889 -0.17420 11.88863 1.05182 augment 807.18828 805.63214 806.29453 4.03936 2.42149 0.54826 Kinetic 31004.50059 30664.83950 30985.73918 186.91744 147.13541 -98.28711 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 105.0084888 85.0826879 146.9361167 19.8112320 21.8225360 -28.3937716 in kB 27.4200243 22.2169598 38.3682494 5.1731481 5.6983438 -7.4142378 external PRESSURE = 29.3350778 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 -.132E+03 -.121E+03 0.140E+03 0.132E+03 0.120E+03 0.651E+00 0.217E+00 0.123E+01 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-0.042145 0.171051 2.52527 13.68411 11.45566 0.257188 0.262194 0.002835 11.36203 12.13998 12.07244 -0.056391 -0.024504 0.022952 10.60383 13.16907 10.85404 0.003612 -0.022981 0.020183 10.46953 11.39426 10.73403 -0.062842 0.008801 -0.007049 8.37548 13.53593 13.89564 -0.019647 0.011730 -0.053089 9.33380 14.43171 12.68533 -0.049742 0.019066 -0.034672 10.14952 13.43802 13.90329 -0.038976 0.056021 -0.073028 2.93877 1.97306 16.47693 0.865194 0.722910 0.310768 3.28745 1.37497 14.16995 0.386625 0.060831 -0.946670 18.06676 17.28544 14.01959 -0.326160 0.586360 -0.189016 17.76827 -0.14834 16.24434 0.212014 -0.204790 -0.210804 14.36887 3.68581 1.15582 -0.198055 0.160010 0.015144 16.20549 2.06885 1.14718 -0.605301 -0.594977 0.764203 0.09065 4.62847 16.94344 0.249254 -0.298542 0.864125 16.76942 6.12611 16.80986 -0.172814 -0.350950 0.359930 17.18620 1.45862 8.48226 0.723312 0.389692 -0.171567 14.59377 5.87974 18.26720 0.019680 -0.039007 -0.165325 16.73312 3.93330 9.02304 0.008732 1.041175 1.138032 0.27459 1.18947 6.06106 1.173803 -0.904522 -0.625941 16.95737 4.60990 2.60113 0.810595 -0.418247 0.228565 5.98204 17.42541 0.13525 -0.216210 0.143748 -0.354566 1.95424 12.37476 17.79566 0.094253 1.067948 -0.540072 1.49741 16.46085 15.65435 0.138604 -0.569360 0.577850 14.23950 11.75049 7.42565 0.421048 0.865805 0.028637 14.44788 16.19128 8.78212 -0.290838 -1.960714 -2.058608 15.22764 16.63787 3.21063 -0.441553 0.152120 -0.035442 12.17886 7.29909 5.75356 -0.580460 -0.917867 -0.488575 6.44264 10.31187 6.30872 1.536336 -0.038081 -0.312278 10.56693 12.37144 6.14750 -1.327053 -1.371262 0.125662 3.15237 3.10546 8.52912 1.251810 -0.621958 1.184433 6.34903 0.44154 10.73381 -0.249919 0.963880 -0.361869 4.58117 2.69699 14.75314 -0.080149 0.115247 -0.274885 13.29125 1.49953 13.55977 -0.624222 0.012098 -0.246053 1.07724 0.12553 17.76627 -1.888819 -0.399609 -0.125746 17.39666 5.01861 14.14249 0.519830 -0.456814 0.301049 9.10611 1.34495 0.00093 -2.059701 -0.879946 1.421165 11.94455 4.51950 16.93169 -0.479765 -1.528881 -0.415946 15.16831 -0.18548 17.61343 -0.077746 -0.007080 -0.060420 18.02797 9.37789 16.10675 -0.118897 -0.090740 0.036077 13.75887 4.96311 14.36867 0.399138 0.655564 -0.371222 16.23185 7.35220 11.17761 -0.275792 -0.565202 1.970119 17.42704 17.69384 3.93847 0.639069 -1.243465 1.704568 17.86091 15.85295 8.24313 0.153084 0.173767 -0.522753 2.70817 12.44449 5.48945 0.240019 -0.145190 -0.118242 13.14466 9.43032 1.94683 -0.134391 -0.136272 0.361569 12.05790 14.57998 5.80504 -0.180931 -0.669870 -1.261161 10.03458 14.07361 1.62498 1.002562 -0.372728 0.996940 11.66249 3.96912 10.06424 -1.858334 0.493883 1.104954 7.21236 5.13108 10.38671 1.631104 -0.263059 1.040048 9.38989 7.28386 14.95462 -0.201965 0.120749 0.006396 4.31644 13.36755 9.41345 0.146395 0.075360 0.075316 2.87552 1.02487 11.77982 0.168091 0.103681 -0.329380 1.13438 15.40582 13.28413 1.547691 1.291533 -0.956964 1.27103 14.30078 16.50588 0.009396 -0.018096 0.051700 17.33880 2.17054 7.75738 0.437785 -0.307808 0.537675 8.33847 11.67417 5.80761 0.063028 -0.065814 0.192558 14.42207 13.88085 8.46724 -0.006377 -0.212113 -0.150913 0.39022 3.46450 15.35608 -0.246817 0.042234 0.141353 4.95343 1.65455 9.21001 0.272839 -0.020085 -0.376653 14.94044 5.82473 12.49816 -0.195012 -0.010790 -0.004351 10.06446 3.08615 17.07348 -0.123699 0.002079 0.402858 11.06345 14.75804 3.67886 -0.258672 0.031488 -0.075801 17.37191 17.06352 6.25958 -0.187939 0.320667 0.453588 2.24087 17.51131 13.02452 -1.085506 0.537062 0.348283 9.31785 4.20597 9.95551 0.083923 0.161805 0.516444 12.15928 12.55578 14.46599 -0.185929 -0.022690 -0.127865 13.44908 12.63196 16.21060 0.187454 -0.065379 0.209981 13.29371 14.34785 14.91062 0.167794 0.566491 -0.096590 15.39844 10.28429 13.46952 0.191304 -0.077194 -0.132940 14.23702 10.34043 15.32569 -0.016905 0.059145 0.451979 13.22000 10.35468 13.48120 -0.255579 0.260538 -0.206854 3.66344 17.49016 3.28567 -0.112808 -0.239650 0.063028 4.53231 15.58459 2.75656 0.080205 -0.453976 -0.176709 3.32265 15.79034 4.53865 -0.117561 -0.026083 0.912673 6.90437 16.82951 2.76298 -0.279980 -0.224274 0.079084 5.68235 0.19205 3.39636 0.091171 0.011997 0.183423 7.37729 17.92576 4.67398 -0.975198 -0.062089 -0.220552 4.27989 8.53275 18.25529 0.044589 -0.100523 -0.050805 5.68561 7.30864 1.10024 -0.059734 0.024484 0.165401 6.45604 8.64035 -0.28524 0.447343 0.815780 -0.710975 4.35413 8.44919 15.47819 -0.105587 0.249370 -0.194213 6.50148 8.59195 15.60477 0.279582 0.076397 -0.047995 5.61932 6.92792 14.50881 0.032610 0.115447 -0.174673 13.91981 3.96869 6.61108 0.382249 -0.260792 -0.024218 12.18471 2.83257 6.36334 0.125928 -0.209195 0.209250 12.22274 4.52713 7.76794 0.053403 -0.284683 0.019203 11.57884 0.39169 7.89369 0.297423 0.326190 -0.156046 12.70018 0.15023 9.70508 0.852159 -0.229177 0.042116 11.02606 1.37890 9.77457 0.163033 0.496899 -0.160748 6.20663 1.82699 4.92350 0.855891 -0.519490 -0.363503 6.93240 3.61115 4.18456 0.063960 0.212778 -0.216581 7.50521 1.83720 3.00299 -0.499590 0.040825 0.441752 8.78757 3.72867 2.48240 0.342936 0.697556 0.553813 8.76699 4.91152 4.33660 0.682492 -1.760551 -0.726402 11.17101 1.44292 5.05801 -0.625049 -0.283583 -0.012706 2.05233 3.52886 17.92249 0.509912 1.085128 -0.065583 1.76702 2.65972 1.68298 0.198196 0.820309 1.799568 2.52602 1.50721 0.23009 0.810396 -0.022902 -0.599676 17.83377 1.77784 2.49906 -0.003693 0.090488 -0.988640 17.43431 0.16793 0.66732 -2.043827 -0.878925 -0.020763 1.02140 0.27078 1.69139 -0.205811 0.049048 -1.139677 ----------------------------------------------------------------------------------- total drift: 0.104423 0.036180 -0.027379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3511.2988522819 eV energy without entropy= -3511.2392805240 energy(sigma->0) = -3511.27899503 d Force = 0.1239205E-02[-0.231E-04, 0.250E-02] d Energy = 0.1245247E-02-0.604E-05 d Force = 0.2862239E+02[ 0.286E+02, 0.286E+02] d Ewald = 0.2862239E+02 0.181E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7872275E+00 (-0.1297833E+03) number of electron 1801.9999819 magnetization augmentation part 100.7490754 magnetization free energy = -0.351208607714E+04 energy without entropy= -0.351213518573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.3221963E+01 (-0.3930771E+01) number of electron 1801.9999829 magnetization augmentation part 100.8438039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 0.7334 free energy = -0.351530803979E+04 energy without entropy= -0.351526806582E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.2905726E-01 (-0.6004563E+00) number of electron 1801.9999829 magnetization augmentation part 100.8288057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 0.7362 0.6147 free energy = -0.351527898253E+04 energy without entropy= -0.351535426542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2649297E+00 (-0.8204499E-01) number of electron 1801.9999828 magnetization augmentation part 100.7528260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 1.9262 1.0164 0.4350 free energy = -0.351501405287E+04 energy without entropy= -0.351498898969E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 5) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.4893925E-01 (-0.6912686E-01) number of electron 1801.9999828 magnetization augmentation part 100.7010667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0332 2.1287 0.9851 0.5095 0.5095 free energy = -0.351506299212E+04 energy without entropy= -0.351504872367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.4875623E-01 (-0.5883682E-01) number of electron 1801.9999828 magnetization augmentation part 100.7134202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 2.2548 0.8965 0.8965 0.4125 0.4125 free energy = -0.351501423590E+04 energy without entropy= -0.351498541631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 7) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) : 0.1833607E-02 (-0.6618990E-02) number of electron 1801.9999828 magnetization augmentation part 100.7199260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.3657 1.1326 1.1326 0.6270 0.4537 0.4104 free energy = -0.351501240229E+04 energy without entropy= -0.351501521075E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 8) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.2135294E-02 (-0.5637598E-02) number of electron 1801.9999828 magnetization augmentation part 100.7246594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 2.3729 1.1386 1.1386 0.6374 0.6374 0.5467 0.3832 free energy = -0.351501026699E+04 energy without entropy= -0.351498625225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 9) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.6303781E-03 (-0.1501530E-02) number of electron 1801.9999828 magnetization augmentation part 100.7275573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 2.4308 1.0458 1.0458 1.2120 1.2120 0.5176 0.5176 0.3828 free energy = -0.351500963662E+04 energy without entropy= -0.351499664092E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1689026E-03 (-0.4544205E-03) number of electron 1801.9999828 magnetization augmentation part 100.7266554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 2.5259 1.6576 1.0177 1.0177 1.0473 0.9182 0.5104 0.5104 0.3838 free energy = -0.351500946771E+04 energy without entropy= -0.351499230023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 11) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.1000764E-04 (-0.1266881E-03) number of electron 1801.9999828 magnetization augmentation part 100.7265427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 2.5928 1.8072 0.9668 0.9668 1.1502 0.9692 0.9692 0.5093 0.5093 0.3838 free energy = -0.351500945771E+04 energy without entropy= -0.351499342533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 12) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.2464134E-05 (-0.1223028E-04) number of electron 1801.9999828 magnetization augmentation part 100.7262896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.6223 1.8492 1.0813 1.0813 1.2666 0.9013 0.9013 0.9109 0.5089 0.5089 0.3839 free energy = -0.351500945524E+04 energy without entropy= -0.351499301460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 13) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.1675758E-04 (-0.1017046E-04) number of electron 1801.9999828 magnetization augmentation part 100.7265680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.6370 1.9490 1.6718 1.0092 1.0092 1.0578 0.9207 0.9207 0.8745 0.5087 0.5087 0.3839 free energy = -0.351500947200E+04 energy without entropy= -0.351499301218E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 14) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1228548E-04 (-0.8689110E-06) number of electron 1801.9999828 magnetization augmentation part 100.7266021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 2.6118 2.4791 1.5814 1.3807 1.0541 1.0541 0.8993 0.8993 0.3839 0.5088 0.5088 0.9386 0.7999 free energy = -0.351500948428E+04 energy without entropy= -0.351499308130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 15) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.9411378E-05 (-0.1125988E-05) number of electron 1801.9999828 magnetization augmentation part 100.7266021 magnetization free energy = -0.351500949370E+04 energy without entropy= -0.351499295496E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.9852 2 -54.0241 3 -54.1393 4 -53.2089 5 -55.1122 6 -53.8184 7 -56.1337 8 -56.1639 9 -54.8829 10 -53.2491 11 -53.4104 12 -53.3231 13 -53.3860 14 -53.5555 15 -54.0734 16 -54.1127 17 -53.7341 18 -53.8358 19 -54.1060 20 -54.0156 21 -55.5151 22 -56.4545 23 -54.8936 24 -55.0869 25 -54.9424 26 -55.1075 27 -55.0829 28 -53.1984 29 -53.0127 30 -57.3348 31 -57.5508 32 -55.6855 33 -54.3518 34 -54.4993 35 -54.1719 36 -54.3282 37 -55.0582 38 -56.4689 39 -54.9522 40 -54.4221 41 -54.1596 42 -54.3380 43 -54.1181 44 -55.5038 45 -60.6269 46 -60.5990 47 -54.8245 48 -54.7883 49 -54.7426 50 -54.5583 51 -55.9667 52 -54.3407 53 -57.2326 54 -57.0788 55 -55.2409 56 -53.5695 57 -53.5918 58 -53.4367 59 -53.3996 60 -53.9099 61 -54.5440 62 -54.9655 63 -54.6391 64 -54.3685 65 -54.5520 66 -54.7309 67 -56.0212 68 -56.3286 69 -54.8194 70 -54.8764 71 -54.8185 72 -55.0892 73 -54.9174 74 -53.9968 75 -53.6844 76 -57.2595 77 -57.1549 78 -55.5050 79 -54.2248 80 -54.2103 81 -54.0424 82 -54.1844 83 -54.7857 84 -55.8596 85 -54.6709 86 -54.1594 87 -53.9789 88 -54.2316 89 -54.0633 90 -55.3791 91 -60.1972 92 -60.1896 93 -54.7691 94 -54.7128 95 -54.7564 96 -54.5766 97 -56.3708 98 -54.6415 99 -57.1530 100 -57.0660 101 -55.9358 102 -54.4461 103 -54.4880 104 -54.4867 105 -54.3812 106 -54.5544 107 -54.8087 108 -54.7043 109 -54.4253 110 -54.4721 111 -54.5622 112 -54.7284 113 -56.1495 114 -56.2842 115 -54.6908 116 -54.7435 117 -54.5146 118 -54.9574 119 -55.3587 120 -53.7868 121 -53.6730 122 -56.9990 123 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30978.55834 189.42591 146.56222 -96.77478 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 99.0895352 83.9764527 138.9327993 20.3083707 23.5187519 -24.6164627 in kB 25.8744554 21.9280974 36.2784074 5.3029619 6.1412630 -6.4278994 external PRESSURE = 28.0269868 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.108391 0.228762 0.084008 13.28785 1.50943 13.55811 -0.306331 -0.014188 -0.145945 1.05100 0.08999 17.76364 -1.748456 -0.212385 -0.648360 17.42278 5.01291 14.12042 0.453346 -0.619039 0.397438 9.10669 1.34356 0.04638 1.155554 0.520161 -1.421386 11.96323 4.51636 16.88057 -0.520435 -1.404612 -0.289336 15.15017 -0.19167 17.59919 0.143976 -0.090537 -0.042375 18.03170 9.35732 16.10782 0.044910 0.045239 0.144346 13.74434 4.98668 14.36434 0.608212 0.808499 -0.526317 16.25103 7.34852 11.18571 -0.022139 -0.253896 0.856854 17.43208 17.70354 3.96282 0.271589 -0.345965 0.432613 17.86066 15.84839 8.25657 0.265649 0.129269 -0.882246 2.71103 12.45725 5.49137 0.309428 -0.026921 0.040996 13.13580 9.42480 1.95556 -0.157307 -0.116168 0.355784 12.07379 14.57453 5.79793 -0.244759 -0.551302 -1.050931 10.03946 14.07377 1.61576 0.827407 -0.280031 0.807686 11.61459 3.99176 10.06874 0.884086 -0.138146 -0.220713 7.19908 5.14782 10.42453 0.451728 -0.044980 0.517044 9.39082 7.29517 14.94853 -0.075225 -0.253616 0.113241 4.31407 13.36679 9.40758 0.204077 -0.131073 -0.061199 2.85942 1.00095 11.75527 0.296375 1.548763 -0.656416 1.14076 15.40449 13.26782 0.336604 0.107146 -0.172577 1.26846 14.29992 16.50721 -0.344049 -0.269991 -0.088341 17.40636 2.19697 7.77551 0.265802 -0.557918 0.702281 8.32993 11.67511 5.81938 -0.373379 -0.093813 0.162740 14.41976 13.87344 8.47431 -0.034859 -0.197478 0.024820 0.38772 3.46939 15.35467 0.241967 -0.018723 0.599798 4.97548 1.66708 9.18237 0.177935 0.200053 0.049371 14.93349 5.83594 12.49806 -0.112509 0.067216 -0.343153 10.06999 3.09475 17.09584 0.291556 0.185046 0.114202 11.06991 14.76054 3.66483 -0.320257 0.323446 0.164132 17.38948 17.07596 6.27675 0.086375 0.032447 0.209797 2.21312 17.51450 13.00396 -0.344601 -0.007381 -0.476791 9.29919 4.22434 9.96751 -0.556994 -0.034869 -0.167073 12.15536 12.57015 14.46440 0.150213 0.106832 0.027904 13.46154 12.63714 16.21479 0.110171 0.098756 -0.151550 13.30187 14.36752 14.90885 0.205346 0.132193 -0.067747 15.39919 10.28313 13.46651 -0.109022 0.052504 0.035518 14.22088 10.34647 15.32939 0.013203 0.190067 -0.055312 13.20742 10.37777 13.46429 0.076527 0.304276 0.043305 3.63740 17.47673 3.29244 0.018771 -0.677469 0.196768 4.49303 15.53537 2.77361 -0.081705 -0.004075 0.258270 3.30254 15.78546 4.58037 -0.064146 0.100739 0.733596 6.87613 16.81062 2.76212 -0.073820 -0.259320 0.178485 5.65247 0.16471 3.39303 0.229462 0.027354 0.187163 7.32246 17.92323 4.69459 -0.525589 -0.206825 -0.377731 4.28836 8.55452 18.24079 0.059174 -0.130480 0.086461 5.71253 7.32113 1.08221 -0.064200 0.340160 -0.147019 6.45943 8.68499 -0.32332 0.195286 0.496083 -0.430385 4.36128 8.46933 15.46382 0.078610 0.021580 -0.171183 6.51708 8.60962 15.58078 -0.135154 -0.373677 -0.047431 5.62566 6.93492 14.49443 -0.026542 0.116603 -0.101349 13.94674 3.92233 6.61934 0.050715 -0.247615 0.147042 12.16768 2.81498 6.36653 0.753741 0.285804 0.937558 12.23872 4.52929 7.76105 0.226473 -0.527999 0.056918 11.61912 0.38376 7.89565 0.138434 0.232412 -0.117242 12.74284 0.13436 9.70814 0.673522 -0.288456 0.094386 11.06159 1.36812 9.78919 0.219944 0.364768 -0.263460 6.20784 1.81952 4.93786 0.400964 -0.684689 -0.220626 6.91435 3.59276 4.17049 -0.037786 0.638744 0.012035 7.50372 1.84058 3.02793 -0.545279 -0.281813 -0.085287 8.78472 3.76714 2.55870 0.245825 0.652996 -1.147915 8.74026 4.91254 4.34025 0.109891 -0.031856 0.196635 11.16076 1.40635 5.07748 -0.440433 -0.173842 0.346170 2.00745 3.52581 17.90627 0.387019 0.125212 0.630682 1.82566 2.60870 1.73265 -0.096351 0.351899 -0.929989 2.50980 1.46904 0.17583 0.432175 0.589920 -0.237427 17.79993 1.80228 2.48938 0.072806 0.090769 -0.999676 17.40206 0.11524 0.66531 -0.815651 -0.266642 -0.290300 0.98597 0.25342 1.68123 -0.103317 0.051870 -1.482344 ----------------------------------------------------------------------------------- total drift: -0.013245 0.019096 -0.087682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3515.0094936958 eV energy without entropy= -3514.9929549599 energy(sigma->0) = -3515.00398078 d Force = 0.3713716E+01[ 0.143E+01, 0.600E+01] d Energy = 0.3710641E+01 0.307E-02 d Force = 0.1236510E+04[ 0.122E+04, 0.125E+04] d Ewald = 0.1236609E+04-0.986E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.710641 1 .order -3.713716 -5.998093 -1.429338 (g-gl).g = 0.165E+02 g.g = 0.167E+02 gl.gl = 0.184E+02 g(Force) = 0.167E+02 g(Stress)= 0.000E+00 ortho =-0.314E-02 gamma = 0.89881 trial = 0.36020 opt step = 0.47289 (harmonic = 0.47289) maximal distance =0.12318341 next E = -3515.236153 (d E = -3.93730) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3405591E-01 (-0.1273566E+02) number of electron 1801.9999602 magnetization augmentation part 100.7334401 magnetization free energy = -0.351497542838E+04 energy without entropy= -0.351499465629E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.2813572E+00 (-0.3443398E+00) number of electron 1801.9999605 magnetization augmentation part 100.7522181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7848 0.7848 free energy = -0.351525678562E+04 energy without entropy= -0.351522427108E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2575815E-02 (-0.3376737E-01) number of electron 1801.9999606 magnetization augmentation part 100.7537632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 0.8943 0.5047 free energy = -0.351525420980E+04 energy without entropy= -0.351529752762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 2864 total energy-change (2. order) : 0.1736515E-01 (-0.2006436E-01) number of electron 1801.9999604 magnetization augmentation part 100.7343849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 1.5466 1.0153 0.3167 free energy = -0.351523684465E+04 energy without entropy= -0.351522828990E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 5) --------------------------------------- eigenvalue-minimisations : 2864 total energy-change (2. order) :-0.7515419E-02 (-0.2202467E-01) number of electron 1801.9999605 magnetization augmentation part 100.7409707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 2.1391 0.9973 0.3611 0.2996 free energy = -0.351524436007E+04 energy without entropy= -0.351522761597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 6) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1103602E-01 (-0.1164014E-01) number of electron 1801.9999605 magnetization augmentation part 100.7337581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 2.2957 0.8802 0.8802 0.3468 0.2942 free energy = -0.351523332404E+04 energy without entropy= -0.351523722808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 7) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.2200636E-03 (-0.4409835E-03) number of electron 1801.9999605 magnetization augmentation part 100.7340137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 2.3393 1.1056 1.1056 0.7705 0.3459 0.2963 free energy = -0.351523354411E+04 energy without entropy= -0.351523540484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 8) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.8228896E-04 (-0.2922513E-03) number of electron 1801.9999605 magnetization augmentation part 100.7371110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 2.3723 1.1635 1.1635 0.6942 0.6942 0.2962 0.3450 free energy = -0.351523346182E+04 energy without entropy= -0.351523471777E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 9) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2966401E-04 (-0.4913520E-04) number of electron 1801.9999605 magnetization augmentation part 100.7359451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 2.4087 1.1775 1.1775 0.9485 0.9485 0.2963 0.3452 0.5567 free energy = -0.351523343215E+04 energy without entropy= -0.351523478220E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 10) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2187821E-04 (-0.1600315E-04) number of electron 1801.9999605 magnetization augmentation part 100.7363547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 2.4971 1.6613 1.0197 1.0197 1.0620 0.8184 0.2962 0.3450 0.5574 free energy = -0.351523341027E+04 energy without entropy= -0.351523522250E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 11) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.1506211E-05 (-0.6364198E-05) number of electron 1801.9999605 magnetization augmentation part 100.7363547 magnetization free energy = -0.351523341178E+04 energy without entropy= -0.351523550859E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0035 2 -54.0397 3 -54.1487 4 -53.2216 5 -55.1160 6 -53.8256 7 -56.1442 8 -56.1666 9 -54.8438 10 -53.2016 11 -53.3693 12 -53.2852 13 -53.3472 14 -53.5176 15 -54.0531 16 -54.1014 17 -53.7160 18 -53.8164 19 -54.0917 20 -54.0098 21 -55.5103 22 -56.4531 23 -54.8954 24 -55.0895 25 -54.9407 26 -55.0976 27 -55.0769 28 -53.1959 29 -53.0063 30 -57.3417 31 -57.5537 32 -55.6864 33 -54.3618 34 -54.5146 35 -54.1767 36 -54.3365 37 -55.0712 38 -56.4841 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3515.2334117804 eV energy without entropy= -3515.2355085919 energy(sigma->0) = -3515.23411072 d Force = 0.2240329E+00[ 0.896E-03, 0.447E+00] d Energy = 0.2239181E+00 0.115E-03 d Force = 0.3797093E+03[ 0.378E+03, 0.381E+03] d Ewald = 0.3797127E+03-0.338E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4660911E+00 (-0.1294764E+03) number of electron 1801.9999673 magnetization augmentation part 100.8890358 magnetization free energy = -0.351569950141E+04 energy without entropy= -0.351577481247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.2993244E+01 (-0.3685507E+01) number of electron 1801.9999663 magnetization augmentation part 100.9848419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7651 0.7651 free energy = -0.351869274560E+04 energy without entropy= -0.351871774122E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1122115E+00 (-0.3601800E+00) number of electron 1801.9999665 magnetization augmentation part 100.9559112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7913 0.7913 0.7913 free energy = -0.351858053407E+04 energy without entropy= -0.351867571914E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1334782E+00 (-0.1353949E+00) number of electron 1801.9999665 magnetization augmentation part 100.8751877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 1.9477 1.0172 0.4066 free energy = -0.351844705586E+04 energy without entropy= -0.351846500397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 5) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2442533E-01 (-0.6518993E-01) number of electron 1801.9999666 magnetization augmentation part 100.8764477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.2275 0.8622 0.8622 0.3996 free energy = -0.351842263053E+04 energy without entropy= -0.351847951958E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 6) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.2941026E-02 (-0.8888266E-02) number of electron 1801.9999666 magnetization augmentation part 100.8608466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 2.3232 1.0299 1.0299 0.3964 0.7662 free energy = -0.351841968951E+04 energy without entropy= -0.351846032668E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2193476E-02 (-0.3996901E-02) number of electron 1801.9999667 magnetization augmentation part 100.8712649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 2.3547 1.1427 1.1427 0.3958 0.7091 0.7091 free energy = -0.351841749603E+04 energy without entropy= -0.351846129052E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 8) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1090266E-03 (-0.8571918E-03) number of electron 1801.9999666 magnetization augmentation part 100.8701327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.3759 0.9896 0.9896 1.1174 1.1174 0.3958 0.5914 free energy = -0.351841738701E+04 energy without entropy= -0.351845999670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 9) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2823452E-03 (-0.1748562E-03) number of electron 1801.9999666 magnetization augmentation part 100.8730630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.4544 1.4820 1.0881 1.0881 0.9212 0.9212 0.3959 0.5873 free energy = -0.351841710466E+04 energy without entropy= -0.351845868712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.7806308E-04 (-0.9768757E-04) number of electron 1801.9999666 magnetization augmentation part 100.8717722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.5624 1.8409 0.9452 0.9452 0.3959 0.9924 0.9247 0.7663 0.5919 free energy = -0.351841718272E+04 energy without entropy= -0.351846024425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 11) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.8986492E-05 (-0.1228588E-04) number of electron 1801.9999666 magnetization augmentation part 100.8718233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 2.6100 1.9823 1.0023 1.0023 1.0351 0.9854 0.9854 0.3959 0.5884 0.5884 free energy = -0.351841717374E+04 energy without entropy= -0.351845957496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 12) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.1297056E-04 (-0.1344192E-04) number of electron 1801.9999666 magnetization augmentation part 100.8719438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 2.6627 1.9987 1.3322 1.0207 1.0207 1.0119 0.8253 0.8253 0.3959 0.5824 0.5824 free energy = -0.351841718671E+04 energy without entropy= -0.351845968370E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2089776E-04 (-0.2329128E-05) number of electron 1801.9999666 magnetization augmentation part 100.8719759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 2.6239 2.2183 1.7532 0.9853 0.9853 1.1412 0.8948 0.8948 0.8795 0.3959 0.5779 0.5779 free energy = -0.351841720760E+04 energy without entropy= -0.351845980102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 14) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1970820E-04 (-0.8531880E-06) number of electron 1801.9999666 magnetization augmentation part 100.8718954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 2.7992 2.5016 1.6817 1.4365 1.0184 1.0184 0.8498 0.8498 0.9148 0.9148 0.3959 0.5776 0.5776 free energy = -0.351841722731E+04 energy without entropy= -0.351845986499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 15) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1353120E-04 (-0.9264138E-06) number of electron 1801.9999666 magnetization augmentation part 100.8718799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 3.0938 2.4804 1.5385 1.5385 1.0126 1.0126 1.0624 1.0624 0.9138 0.9138 0.3959 0.8051 0.5790 0.5790 free energy = -0.351841724084E+04 energy without entropy= -0.351845997939E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 16) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.7639755E-05 (-0.4826388E-06) number of electron 1801.9999666 magnetization augmentation part 100.8718799 magnetization free energy = -0.351841724848E+04 energy without entropy= -0.351846001590E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.9500 2 -53.9595 3 -54.0881 4 -53.2162 5 -55.0752 6 -53.7783 7 -56.1304 8 -56.1302 9 -54.7989 10 -53.1594 11 -53.3383 12 -53.2064 13 -53.2954 14 -53.4559 15 -54.0117 16 -54.0995 17 -53.7029 18 -53.8261 19 -54.0840 20 -54.0214 21 -55.5149 22 -56.5007 23 -54.9466 24 -55.1396 25 -54.9805 26 -55.1801 27 -55.1333 28 -53.1462 29 -52.9805 30 -57.3158 31 -57.6059 32 -55.7099 33 -54.3755 34 -54.5366 35 -54.1986 36 -54.3500 37 -55.0944 38 -56.4825 39 -54.9454 40 -54.4281 41 -54.1537 42 -54.3390 43 -54.0885 44 -55.4569 45 -60.6480 46 -60.6110 47 -54.7133 48 -54.6896 49 -54.6673 50 -54.4891 51 -55.9281 52 -54.2805 53 -57.2027 54 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0.186236 -0.046119 -0.029079 11.10958 1.36036 9.80219 0.319672 0.140892 -0.327471 6.21361 1.79759 4.95267 -0.246892 -0.695458 -0.027850 6.89080 3.58333 4.15455 -0.024954 0.359451 0.382250 7.49237 1.83810 3.05444 -0.422346 -0.538277 -0.507182 8.78430 3.82492 2.62220 0.729017 0.266149 -1.161885 8.70396 4.92742 4.35570 -1.225092 3.126720 1.991008 11.14144 1.35859 5.10922 -0.108456 -0.016809 0.683054 1.95830 3.51921 17.90047 0.239821 -0.753076 1.247034 1.89460 2.54953 1.76628 -0.356982 0.082579 -2.147892 2.49513 1.43529 0.10679 -0.091219 0.822490 0.135856 17.75995 1.83379 2.45965 0.348792 0.002443 -1.200052 17.35366 0.04811 0.65606 0.309136 0.262712 -0.591495 0.94103 0.23269 1.64121 0.279718 -0.171458 -1.329826 ----------------------------------------------------------------------------------- total drift: 0.012919 0.037495 -0.076186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3518.4172484841 eV energy without entropy= -3518.4600158982 energy(sigma->0) = -3518.43150429 d Force = 0.3153630E+01[ 0.500E+00, 0.581E+01] d Energy = 0.3183837E+01-0.302E-01 d Force = 0.1090506E+04[ 0.107E+04, 0.111E+04] d Ewald = 0.1090581E+04-0.746E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.183837 1 .order -3.153630 -5.807276 -0.499984 (g-gl).g = 0.155E+02 g.g = 0.163E+02 gl.gl = 0.167E+02 g(Force) = 0.163E+02 g(Stress)= 0.000E+00 ortho = 0.795E-02 gamma = 0.93148 trial = 0.35713 opt step = 0.38956 (harmonic = 0.39077) maximal distance =0.08897198 next E = -3518.439976 (d E = -3.20656) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.2295091E-02 (-0.1072267E+01) number of electron 1801.9999715 magnetization augmentation part 100.8849362 magnetization free energy = -0.351841953594E+04 energy without entropy= -0.351846959555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.2234903E-01 (-0.2790454E-01) number of electron 1801.9999714 magnetization augmentation part 100.8868088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7965 0.7965 free energy = -0.351844188496E+04 energy without entropy= -0.351848180770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.8546927E-03 (-0.2337382E-02) number of electron 1801.9999715 magnetization augmentation part 100.8890829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7793 0.8914 0.6672 free energy = -0.351844103027E+04 energy without entropy= -0.351849320575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.6819932E-03 (-0.1918490E-02) number of electron 1801.9999715 magnetization augmentation part 100.8834152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 1.9695 0.9954 0.3358 free energy = -0.351844034828E+04 energy without entropy= -0.351848169991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.4469617E-03 (-0.7390425E-03) number of electron 1801.9999715 magnetization augmentation part 100.8866826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 2.2508 0.8677 0.7339 0.3330 free energy = -0.351843990132E+04 energy without entropy= -0.351848490967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 6) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.2431923E-04 (-0.1018989E-03) number of electron 1801.9999715 magnetization augmentation part 100.8853751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 2.3449 0.9175 0.9175 0.3315 0.6101 free energy = -0.351843987700E+04 energy without entropy= -0.351848597380E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3379161E-04 (-0.2435876E-04) number of electron 1801.9999715 magnetization augmentation part 100.8853201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 2.3658 1.1386 1.1386 0.3318 0.7190 0.6211 free energy = -0.351843984321E+04 energy without entropy= -0.351848547172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 8) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2385059E-07 (-0.1023500E-04) number of electron 1801.9999715 magnetization augmentation part 100.8852815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 2.3997 1.1547 1.1547 0.9216 0.9216 0.3319 0.5750 free energy = -0.351843984318E+04 energy without entropy= -0.351848557840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 9) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1355293E-05 (-0.1018711E-05) number of electron 1801.9999715 magnetization augmentation part 100.8852815 magnetization free energy = -0.351843984183E+04 energy without entropy= -0.351848564318E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -53.9446 2 -53.9516 3 -54.0824 4 -53.2151 5 -55.0710 6 -53.7737 7 -56.1306 8 -56.1273 9 -54.7944 10 -53.1555 11 -53.3354 12 -53.1987 13 -53.2904 14 -53.4499 15 -54.0079 16 -54.0993 17 -53.7020 18 -53.8272 19 -54.0833 20 -54.0225 21 -55.5154 22 -56.5050 23 -54.9513 24 -55.1442 25 -54.9840 26 -55.1873 27 -55.1384 28 -53.1417 29 -52.9781 30 -57.3143 31 -57.6106 32 -55.7119 33 -54.3764 34 -54.5384 35 -54.2005 36 -54.3511 37 -55.0964 38 -56.4824 39 -54.9441 40 -54.4277 41 -54.1526 42 -54.3385 43 -54.0860 44 -55.4529 45 -60.6492 46 -60.6116 47 -54.7056 48 -54.6826 49 -54.6621 50 -54.4843 51 -55.9262 52 -54.2765 53 -57.2017 54 -57.0268 55 -55.1113 56 -53.4609 57 -53.4502 58 -53.3717 59 -53.2919 60 -53.7619 61 -54.2930 62 -54.9002 63 -54.6931 64 -54.5148 65 -54.5364 66 -54.7524 67 -56.0210 68 -56.3666 69 -54.8366 70 -54.8848 71 -54.8226 72 -55.0768 73 -54.8925 74 -53.4921 75 -53.5493 76 -57.2481 77 -57.1723 78 -55.4692 79 -54.1987 80 -54.2201 81 -54.0111 82 -54.1616 83 -54.7633 84 -55.7772 85 -54.6329 86 -54.1121 87 -53.9157 88 -54.2050 89 -54.0205 90 -55.2901 91 -60.1348 92 -60.1804 93 -54.7291 94 -54.6896 95 -54.7561 96 -54.5670 97 -56.3611 98 -54.6343 99 -57.1538 100 -57.0467 101 -55.9126 102 -54.4596 103 -54.4799 104 -54.4993 105 -54.3776 106 -54.5337 107 -54.8064 108 -54.6763 109 -54.4091 110 -54.4184 111 -54.5174 112 -54.6911 113 -56.1035 114 -56.2782 115 -54.6772 116 -54.7205 117 -54.5313 118 -54.9268 119 -55.3201 120 -53.7803 121 -53.6910 122 -57.0453 123 -57.1593 124 -55.9746 125 -54.5470 126 -54.6206 127 -55.0340 128 -54.8568 129 -55.5284 130 -56.7064 131 -55.1105 132 -54.4310 133 -54.3668 134 -54.3048 135 -54.2660 136 -55.6922 137 -60.3829 138 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one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 9.962 13.242 0.000 0.001 0.001 -0.001 -0.003 -0.002 13.242 17.601 0.000 0.001 0.001 -0.002 -0.004 -0.003 0.000 0.000 -4.116 -0.001 0.002 8.051 0.001 -0.003 0.001 0.001 -0.001 -4.123 -0.001 0.001 8.062 0.002 0.001 0.001 0.002 -0.001 -4.114 -0.003 0.002 8.050 -0.001 -0.002 8.051 0.001 -0.003 -17.871 0.000 0.002 -0.003 -0.004 0.001 8.062 0.002 0.000 -17.885 -0.003 -0.002 -0.003 -0.003 0.002 8.050 0.002 -0.003 -17.873 total augmentation occupancy for first ion, spin component: 1 8.621 -3.907 0.210 -0.035 -0.053 0.030 0.000 -0.006 -3.907 1.852 -0.119 0.006 0.020 -0.015 -0.003 0.002 0.210 -0.119 1.642 0.091 -0.219 0.142 0.013 -0.034 -0.035 0.006 0.091 1.947 0.075 0.013 0.186 0.015 -0.053 0.020 -0.219 0.075 1.361 -0.034 0.015 0.104 0.030 -0.015 0.142 0.013 -0.034 0.014 0.001 -0.005 0.000 -0.003 0.013 0.186 0.015 0.001 0.020 0.002 -0.006 0.002 -0.034 0.015 0.104 -0.005 0.002 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 32477.49927 -5179.35983 5984.40599 -621.86731 -1918.71205 -893.34744 Hartree 60478.77817 20168.47244 33830.03136 837.91220 -1394.38138 -1323.95805 E(xc) -7470.51533 -7452.73261 -7465.49212 -8.61351 -3.80582 3.91411 Local ************-37372.28193-62426.77096 -388.12867 3186.44747 2278.44517 n-local -3902.49447 -3921.67223 -3928.23925 1.93703 10.00215 1.38901 augment 808.84445 806.08494 806.07000 4.24612 2.82022 1.29819 Kinetic 31004.06872 30669.12613 30979.03794 191.75399 143.88501 -92.89444 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 97.2803564 90.0082845 151.4143290 17.2398402 26.2556018 -25.1534314 in kB 25.4020391 23.5031413 39.5376091 4.5017012 6.8559147 -6.5681138 external PRESSURE = 29.4809298 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.131E+03 -.121E+03 0.137E+03 0.130E+03 0.120E+03 0.549E+00 0.116E+00 0.110E+01 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9.50597 16.07471 1.99371 -0.053977 0.366068 -0.192683 8.56490 -0.12905 2.16021 -0.231390 0.501313 0.293945 6.90546 4.19453 8.62396 -0.145137 0.246185 0.031466 6.58109 3.33512 6.43288 0.234120 -0.019767 -0.027200 10.57601 1.69712 6.64536 -0.376283 0.006651 -0.230542 10.96545 3.01910 8.60790 0.033616 -0.133744 0.059739 12.25463 4.53265 12.97131 -0.074762 0.027977 -0.189454 7.55540 6.24419 13.11597 -0.276893 0.022938 0.247593 11.50070 5.96668 14.83593 0.240796 0.028698 0.143792 7.88168 9.95328 11.65210 0.070461 0.150541 -0.023559 7.63188 7.97808 12.95307 0.216431 -0.009664 -0.138793 10.41252 9.43285 15.88004 0.002563 0.123012 -0.075960 10.29129 11.66149 14.82450 -0.129245 0.100212 -0.091838 6.79908 14.18123 8.67586 -0.014865 -0.055783 0.010093 8.86914 13.66199 9.88581 -0.073505 -0.029170 0.092476 6.57974 11.35007 12.75280 0.070523 0.188682 -0.028797 4.56102 11.73733 11.40685 -0.030242 0.067455 0.134210 4.35255 17.89188 9.50634 0.100554 0.121358 -0.344077 4.95399 15.68271 8.51510 0.387083 -0.179568 -0.690811 2.55516 13.66541 11.46529 0.081271 -0.386933 0.015622 11.35197 12.13000 12.07723 -0.114820 0.000494 -0.014254 10.61283 13.16828 10.85168 -0.006658 -0.008986 0.024732 10.46394 11.39589 10.73084 -0.088101 0.023859 0.013150 8.36914 13.54016 13.88567 -0.015041 0.010093 -0.046106 9.31918 14.44032 12.67520 -0.036752 0.007683 -0.028698 10.14299 13.45116 13.89283 -0.033738 0.055268 -0.083469 2.96900 1.93740 16.43245 -0.692854 -0.776931 -1.067019 3.28651 1.35241 14.05890 -0.492311 -0.255549 -0.208356 17.98898 17.31954 13.86336 0.042395 0.485492 -0.140727 17.75310 -0.25397 16.18835 -0.322765 -0.887822 0.537819 14.27844 3.69669 1.17953 -0.413005 -0.041035 0.342085 16.05985 2.03173 1.25720 -0.208054 0.162279 -0.073200 0.12071 4.55296 17.12901 0.218337 -0.034319 0.403389 16.70880 6.06244 16.88222 0.119612 0.352215 -0.064658 17.34462 1.48025 8.48193 0.433020 -0.074986 0.506541 14.58623 5.85674 18.28319 -0.194265 0.053038 -0.143966 16.83295 4.02529 9.02564 -0.089306 1.212804 1.871878 0.39627 1.27544 6.06964 0.726579 -0.815372 -0.530806 16.98321 4.58060 2.64981 -0.237792 -0.068570 -0.232886 5.94438 17.42574 0.11524 0.277737 -0.085044 -0.353805 1.94558 12.37692 17.75783 -0.168084 -1.034273 0.078663 1.46461 16.46019 15.70103 0.571831 -1.190664 0.809281 14.29739 11.75084 7.43542 0.029379 -1.566918 0.140578 14.33938 16.16503 8.71239 -0.609451 1.865981 1.106472 15.14389 16.62576 3.26635 -0.020961 -0.294469 0.028740 12.13671 7.31728 5.70694 0.147854 0.066475 0.086895 6.45370 10.26615 6.30110 -1.304734 -0.203889 0.073047 10.50484 12.35364 6.26335 0.568816 0.924997 0.402459 3.15952 3.08481 8.50722 -0.680726 0.347696 -0.819257 6.38953 0.50360 10.70519 0.647738 -0.548991 -0.030886 4.58486 2.66175 14.67866 0.050197 0.214816 0.118461 13.27952 1.52211 13.55377 0.166707 -0.062690 0.041501 0.98550 0.03903 17.74388 -0.491804 -0.187399 -1.716234 17.46543 4.99271 14.09932 0.237003 0.954633 -0.509165 9.14237 1.35725 0.06766 -0.226723 -0.031124 -0.396361 11.97777 4.48620 16.80842 1.080920 2.657287 -0.469609 15.13034 -0.20200 17.57973 0.125832 -0.203239 -0.018107 18.03845 9.33181 16.11260 0.151430 0.025323 0.110581 13.73776 5.03385 14.34786 -0.707161 -0.628960 0.359507 16.27779 7.34085 11.20546 0.759613 0.478554 -1.483925 17.44130 17.71597 3.99474 -0.078687 0.532986 -0.781513 17.86599 15.84454 8.25566 0.135811 -0.249728 0.715530 2.72103 12.47440 5.49564 0.148504 0.286688 0.067107 13.12096 9.41547 1.97375 -0.179462 -0.205223 0.205483 12.08981 14.55768 5.77000 0.231695 0.526489 1.166591 10.06043 14.06928 1.61765 -0.880669 0.369741 -1.416913 11.58685 4.01475 10.06124 -0.684840 0.303691 0.769565 7.18234 5.17057 10.48106 -2.091561 0.532433 -0.372572 9.39138 7.30308 14.94327 -0.043189 -0.373557 0.022972 4.31513 13.36207 9.39785 0.172503 -0.359240 -0.271072 2.84441 1.00754 11.70849 0.371389 -2.333094 -0.173692 1.14732 15.39692 13.24839 -1.025267 -1.104798 0.730888 1.25653 14.29220 16.50648 0.029470 -0.149726 0.089759 17.49963 2.21976 7.81386 0.152273 0.813705 -0.660295 8.30909 11.67451 5.83773 -0.421607 -0.165266 0.163428 14.41589 13.86009 8.48519 -0.073278 -0.079571 0.075891 0.39189 3.47516 15.36685 0.486270 0.067667 1.007647 5.00748 1.68865 9.14928 0.060742 0.198349 0.052356 14.92269 5.85242 12.48942 -0.046935 0.316188 -0.124460 10.08533 3.11117 17.12559 0.009984 0.521264 -0.124889 11.07212 14.77159 3.65076 -0.298798 0.308340 0.176863 17.41599 17.09120 6.30207 0.218108 -0.167493 0.023148 2.17430 17.51576 12.96314 0.088015 -0.300200 -0.853891 9.26023 4.24676 9.97623 -0.695781 0.170771 0.236915 12.15491 12.59185 14.46370 0.354556 0.219132 0.180345 13.47963 12.64680 16.21542 0.018089 0.251395 -0.360888 13.31671 14.39357 14.90540 0.213306 -0.300212 -0.011987 15.39641 10.28336 13.46415 -0.352715 0.143544 0.183241 14.20001 10.35877 15.33039 0.044028 0.239364 -0.429681 13.19413 10.41414 13.44428 0.288169 0.223787 0.274233 3.60411 17.44375 3.30590 -0.084142 -0.816273 0.154739 4.43886 15.47279 2.80332 -0.304504 0.235708 0.489659 3.27511 15.78159 4.64811 -0.210030 0.085266 0.499780 6.83868 16.78053 2.76492 0.198501 -0.228836 0.253357 5.61813 0.12912 3.39217 0.092337 0.281463 -0.034732 7.24290 17.91516 4.71379 0.369432 -0.247324 -0.341437 4.30073 8.58061 18.22404 0.100700 -0.185469 0.181153 5.74680 7.34584 1.05381 0.001521 0.593123 -0.474584 6.46618 8.75142 -0.38016 -0.221730 -0.073921 -0.047510 4.37326 8.49502 15.44174 0.213586 -0.163659 -0.160367 6.53296 8.62347 15.54822 -0.257859 -0.568111 -0.063785 5.63322 6.94638 14.47394 -0.075813 0.070124 -0.067829 13.98119 3.85673 6.63403 -0.278254 -0.133622 0.242919 12.16277 2.79968 6.39222 0.388808 0.103255 0.537079 12.26508 4.52077 7.75320 0.254894 -0.696420 0.062047 11.67399 0.37706 7.89626 0.023736 0.166261 0.069571 12.81090 0.10757 9.71426 0.147110 -0.023008 -0.042062 11.11293 1.35996 9.80296 0.327424 0.125278 -0.330392 6.21410 1.79581 4.95361 -0.294062 -0.692716 -0.014395 6.88918 3.58300 4.15351 -0.020779 0.323475 0.409982 7.49138 1.83778 3.05614 -0.410971 -0.554247 -0.532487 8.78434 3.82908 2.62579 0.770605 0.235062 -1.119288 8.70143 4.92874 4.35700 -1.347894 3.389635 2.132728 11.13997 1.35529 5.11155 -0.085275 -0.006651 0.699476 1.95511 3.51870 17.90041 0.233083 -0.802411 1.283457 1.89920 2.54560 1.76792 -0.372854 0.070878 -2.196959 2.49426 1.43331 0.10206 -0.129801 0.829169 0.162246 17.75729 1.83595 2.45722 0.372052 -0.007232 -1.217995 17.35018 0.04351 0.65528 0.366214 0.287354 -0.608581 0.93796 0.23130 1.63786 0.313178 -0.193252 -1.302516 ----------------------------------------------------------------------------------- total drift: 0.002093 0.062443 -0.056758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3518.4398418272 eV energy without entropy= -3518.4856431792 energy(sigma->0) = -3518.45510894 d Force = 0.2253797E-01[-0.334E-03, 0.454E-01] d Energy = 0.2259334E-01-0.554E-04 d Force = 0.9738778E+02[ 0.972E+02, 0.975E+02] d Ewald = 0.9738783E+02-0.596E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5916404E+00 (-0.1237376E+03) number of electron 1802.0000046 magnetization augmentation part 100.8251778 magnetization free energy = -0.351903148360E+04 energy without entropy= -0.351912287128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.2897286E+01 (-0.3600336E+01) number of electron 1802.0000049 magnetization augmentation part 100.8410881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7702 0.7702 free energy = -0.352192876999E+04 energy without entropy= -0.352195944666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.1225881E+00 (-0.3352647E+00) number of electron 1802.0000049 magnetization augmentation part 100.8398514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8002 0.8002 0.8002 free energy = -0.352180618185E+04 energy without entropy= -0.352190428921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1226693E+00 (-0.9947243E-01) number of electron 1802.0000048 magnetization augmentation part 100.7539147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 1.9637 1.0064 0.4474 free energy = -0.352168351258E+04 energy without entropy= -0.352172128606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 5) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.8907870E-02 (-0.4358655E-01) number of electron 1802.0000047 magnetization augmentation part 100.7553292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.2277 0.8597 0.8597 0.4489 free energy = -0.352167460471E+04 energy without entropy= -0.352173563780E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1092114E-02 (-0.7159524E-02) number of electron 1802.0000048 magnetization augmentation part 100.7492631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 2.3450 1.0688 1.0688 0.4423 0.6963 free energy = -0.352167351260E+04 energy without entropy= -0.352172963832E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2057638E-02 (-0.3395883E-02) number of electron 1802.0000048 magnetization augmentation part 100.7633505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 2.3715 1.1437 1.1437 0.4413 0.7169 0.7169 free energy = -0.352167145496E+04 energy without entropy= -0.352173020198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.8402969E-04 (-0.5489218E-03) number of electron 1802.0000048 magnetization augmentation part 100.7610262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 2.3849 1.0311 1.0311 1.2851 1.0602 0.4415 0.6378 free energy = -0.352167137093E+04 energy without entropy= -0.352172948889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 9) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1243181E-03 (-0.1726180E-03) number of electron 1802.0000048 magnetization augmentation part 100.7629138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.5010 1.6939 0.4415 1.0015 1.0015 0.9978 0.9978 0.6499 free energy = -0.352167124661E+04 energy without entropy= -0.352172927751E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.9590726E-04 (-0.4535241E-04) number of electron 1802.0000048 magnetization augmentation part 100.7612447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 2.5853 1.9483 0.9839 0.9839 0.4415 1.0595 0.9604 0.9604 0.6506 free energy = -0.352167134252E+04 energy without entropy= -0.352172932930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 11) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.2195947E-04 (-0.9199107E-05) number of electron 1802.0000048 magnetization augmentation part 100.7612846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 2.6400 1.9541 1.0444 1.0444 0.4415 1.2327 0.9005 0.9005 0.9442 0.6548 free energy = -0.352167136448E+04 energy without entropy= -0.352172953636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 12) --------------------------------------- eigenvalue-minimisations : 2512 total energy-change (2. order) :-0.3693927E-04 (-0.5058838E-05) number of electron 1802.0000048 magnetization augmentation part 100.7616132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 2.5931 2.2303 1.6234 0.9898 0.9898 0.4415 1.1287 0.8999 0.8999 0.6570 0.8365 free energy = -0.352167140142E+04 energy without entropy= -0.352172958645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 13) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3281143E-04 (-0.7670952E-06) number of electron 1802.0000048 magnetization augmentation part 100.7615740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 2.9441 2.5532 1.8136 1.0243 1.0243 1.2687 0.4415 0.6558 0.8608 0.8608 0.9238 0.9238 free energy = -0.352167143423E+04 energy without entropy= -0.352172975718E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2547007E-04 (-0.1163850E-05) number of electron 1802.0000048 magnetization augmentation part 100.7614800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 3.2756 2.5650 1.7761 1.5548 1.0241 1.0241 0.4415 0.9445 0.9445 1.0056 1.0056 0.6568 0.8264 free energy = -0.352167145970E+04 energy without entropy= -0.352172980725E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1309428E-04 (-0.1533903E-05) number of electron 1802.0000048 magnetization augmentation part 100.7614776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 3.6506 2.5583 1.8045 1.4716 1.0309 1.0309 0.4415 1.0109 1.0109 0.9153 0.9153 0.6560 0.7959 0.7959 free energy = -0.352167147280E+04 energy without entropy= -0.352172990753E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 16) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2944435E-05 (-0.3284650E-06) number of electron 1802.0000048 magnetization augmentation part 100.7614776 magnetization free energy = -0.352167147574E+04 energy without entropy= -0.352172989994E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the 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-------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 31764.25863 -5401.73425 5817.25460 -620.08475 -1751.15087 -911.91297 Hartree 59751.67862 19939.81655 33682.73945 874.55044 -1253.33257 -1332.45376 E(xc) -7468.24053 -7450.53566 -7463.42039 -8.81201 -3.70108 3.90377 Local ************-36925.77377-62120.00998 -434.98696 2877.95225 2303.05370 n-local -3900.87033 -3918.16388 -3926.86787 1.90043 10.04714 1.39787 augment 808.56386 805.80828 806.18645 4.25767 3.18719 1.29374 Kinetic 30988.47665 30649.78006 30972.29754 195.08513 141.00021 -91.63400 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 83.4798089 71.5687069 140.5511833 11.9099642 24.0022661 -26.3516472 in kB 21.7984128 18.6881623 36.7010030 3.1099534 6.2675192 -6.8809943 external PRESSURE = 25.7291927 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors 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0.445044 -0.034310 14.91499 5.86791 12.48050 0.038520 0.583476 0.300157 10.09647 3.13051 17.14198 0.095725 0.134793 -0.134564 11.06754 14.78476 3.64575 -0.079164 -0.515850 -0.005540 17.43639 17.09769 6.31854 0.015032 0.007081 -0.147862 2.15138 17.51121 12.92186 -0.236706 -0.115770 -0.306153 9.22247 4.26293 9.98399 0.043495 0.169466 0.476900 12.16115 12.60921 14.46640 0.153867 0.185312 0.173859 13.49136 12.65726 16.20916 -0.005601 0.234109 -0.140668 13.33001 14.40487 14.90287 0.167231 -0.223160 0.034860 15.38839 10.28611 13.46591 -0.259366 0.053659 0.156195 14.18793 10.37097 15.32345 0.044661 0.091772 -0.203229 13.19115 10.44120 13.43674 0.107795 0.049417 0.245152 3.58250 17.40760 3.31751 -0.329633 -0.514127 -0.043668 4.40023 15.43844 2.83074 -0.405956 0.033374 0.355485 3.25472 15.78104 4.70017 -0.329576 -0.020580 0.367687 6.81874 16.75740 2.77142 0.180842 -0.114969 0.351106 5.59943 0.11177 3.39176 -0.186208 0.411623 -0.229890 7.19841 17.90537 4.71867 0.731074 -0.279078 -0.271701 4.31017 8.59324 18.21706 0.063865 -0.187176 0.131155 5.76768 7.37203 1.02792 0.111998 0.506575 -0.437589 6.46725 8.79259 -0.41718 -0.288632 -0.259759 0.084076 4.38450 8.50807 15.42502 0.093753 -0.087291 -0.162199 6.53774 8.62118 15.52699 0.081370 -0.253488 -0.076366 5.63651 6.95496 14.45996 -0.095178 0.013899 -0.091566 13.99778 3.81338 6.64765 -0.209607 0.022118 0.116773 12.16926 2.79341 6.42067 -0.556387 -0.532270 -0.555529 12.28636 4.50231 7.74959 0.064997 -0.562692 0.168911 11.70847 0.37629 7.89736 0.065655 0.236903 0.236428 12.85737 0.08960 9.71775 -0.198905 0.312693 -0.179806 11.15057 1.35809 9.80514 0.385426 0.076249 -0.278991 6.21419 1.76759 4.96247 -0.323913 -0.381403 -0.068524 6.87309 3.58489 4.14986 0.184714 -0.408972 0.609357 7.47529 1.82589 3.06417 -0.173251 -0.431388 -0.412401 8.79697 3.87307 2.64293 1.355155 -0.000520 0.301349 8.65548 4.99527 4.40341 -0.050181 0.651856 1.161300 11.12444 1.32322 5.14522 0.097887 0.082360 0.755446 1.92790 3.50102 17.92012 0.141725 -0.690017 1.309248 1.93783 2.50869 1.74901 -0.315752 0.255529 -1.052254 2.48375 1.42727 0.05881 -0.462729 0.457165 0.247262 17.73732 1.85684 2.41441 0.631523 -0.116616 -1.346256 17.32226 0.00349 0.63805 0.274069 0.308354 -0.513228 0.91312 0.21477 1.58479 0.668887 -0.566970 -0.506365 ----------------------------------------------------------------------------------- total drift: 0.001163 0.073989 0.044151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3521.6714757406 eV energy without entropy= -3521.7298999360 energy(sigma->0) = -3521.69095047 d Force = 0.3242976E+01[ 0.111E+01, 0.538E+01] d Energy = 0.3231634E+01 0.113E-01 d Force = 0.1102743E+04[ 0.109E+04, 0.112E+04] d Ewald = 0.1102767E+04-0.238E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.231634 1 .order -3.242976 -5.375624 -1.110328 (g-gl).g = 0.156E+02 g.g = 0.164E+02 gl.gl = 0.163E+02 g(Force) = 0.164E+02 g(Stress)= 0.000E+00 ortho =-0.103E-01 gamma = 0.95675 trial = 0.32854 opt step = 0.41582 (harmonic = 0.41406) maximal distance =0.10582181 next E = -3521.818760 (d E = -3.37892) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2228779E-01 (-0.8759005E+01) number of electron 1801.9999978 magnetization augmentation part 100.7454845 magnetization free energy = -0.352164918501E+04 energy without entropy= -0.352171767165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.1882848E+00 (-0.2363111E+00) number of electron 1801.9999979 magnetization augmentation part 100.7284685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 0.7664 free energy = -0.352183746979E+04 energy without entropy= -0.352187797353E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.8463310E-02 (-0.2615449E-01) number of electron 1801.9999979 magnetization augmentation part 100.7448341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 0.9751 0.5449 free energy = -0.352182900648E+04 energy without entropy= -0.352190202987E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.1005412E-01 (-0.9626297E-02) number of electron 1801.9999979 magnetization augmentation part 100.7264994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.0680 0.9872 0.3905 free energy = -0.352181895236E+04 energy without entropy= -0.352186683351E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 5) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.4092086E-03 (-0.2855886E-02) number of electron 1801.9999979 magnetization augmentation part 100.7312531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 2.2669 0.8292 0.8292 0.3938 free energy = -0.352181854315E+04 energy without entropy= -0.352187100964E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 6) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.3882764E-04 (-0.5377841E-03) number of electron 1801.9999979 magnetization augmentation part 100.7302826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.3608 1.0095 1.0095 0.3916 0.6822 free energy = -0.352181850432E+04 energy without entropy= -0.352187009797E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 7) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1959762E-03 (-0.1933186E-03) number of electron 1801.9999979 magnetization augmentation part 100.7319170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 2.3788 1.1477 1.1477 0.3916 0.7096 0.7096 free energy = -0.352181830835E+04 energy without entropy= -0.352186968279E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1466411E-04 (-0.3854133E-04) number of electron 1801.9999979 magnetization augmentation part 100.7314274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 2.4063 1.2181 1.2181 0.9646 0.9646 0.3918 0.6673 free energy = -0.352181829368E+04 energy without entropy= -0.352186928018E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 9) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.2082043E-04 (-0.7444877E-05) number of electron 1801.9999979 magnetization augmentation part 100.7317460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.5077 1.7583 0.3918 1.0227 1.0227 0.9509 0.9509 0.6865 free energy = -0.352181827286E+04 energy without entropy= -0.352186862367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 10) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4114656E-05 (-0.4426595E-05) number of electron 1801.9999979 magnetization augmentation part 100.7317460 magnetization free energy = -0.352181826875E+04 energy without entropy= -0.352186792549E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.0322 2 -54.0136 3 -54.1617 4 -53.3549 5 -55.1626 6 -53.8503 7 -56.1691 8 -56.2089 9 -54.8379 10 -53.2517 11 -53.4192 12 -53.2214 13 -53.3323 14 -53.4631 15 -54.0236 16 -54.1263 17 -53.7065 18 -53.8625 19 -54.0995 20 -54.0621 21 -55.5263 22 -56.4927 23 -54.9098 24 -55.1076 25 -54.9247 26 -55.1559 27 -55.1192 28 -53.0849 29 -52.9666 30 -57.3372 31 -57.5447 32 -55.6453 33 -54.3237 34 -54.4903 35 -54.1377 36 -54.3026 37 -55.0411 38 -56.3986 39 -54.9052 40 -54.3913 41 -54.1178 42 -54.2999 43 -54.0509 44 -55.4462 45 -60.6278 46 -60.5981 47 -54.7550 48 -54.7200 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0.030165 0.149458 14.18473 10.37421 15.32161 0.043063 0.052949 -0.141944 13.19036 10.44839 13.43473 0.058239 0.001666 0.237203 3.57675 17.39800 3.32059 -0.395532 -0.427493 -0.098537 4.38997 15.42932 2.83802 -0.429797 -0.022422 0.320759 3.24930 15.78090 4.71400 -0.356794 -0.047605 0.329368 6.81344 16.75126 2.77314 0.179389 -0.085461 0.377646 5.59446 0.10716 3.39166 -0.260550 0.444852 -0.282168 7.18658 17.90276 4.71996 0.837692 -0.282742 -0.246999 4.31268 8.59659 18.21521 0.057019 -0.188138 0.118867 5.77323 7.37898 1.02104 0.144890 0.482842 -0.422013 6.46753 8.80353 -0.42701 -0.306015 -0.311256 0.122507 4.38748 8.51153 15.42057 0.063868 -0.066030 -0.162714 6.53902 8.62058 15.52135 0.179459 -0.164918 -0.079165 5.63739 6.95724 14.45625 -0.100151 -0.001847 -0.097479 14.00219 3.80186 6.65127 -0.195884 0.065692 0.083051 12.17099 2.79174 6.42822 -0.844653 -0.729370 -0.888504 12.29201 4.49740 7.74863 0.012903 -0.522021 0.197309 11.71763 0.37609 7.89765 0.077615 0.253758 0.276422 12.86972 0.08483 9.71868 -0.290230 0.400924 -0.214945 11.16058 1.35760 9.80572 0.401318 0.065218 -0.266796 6.21421 1.76010 4.96482 -0.326800 -0.297904 -0.083651 6.86881 3.58539 4.14889 0.242535 -0.590035 0.661143 7.47101 1.82273 3.06630 -0.112169 -0.402148 -0.381426 8.80033 3.88476 2.64748 1.478291 -0.057500 0.603866 8.64327 5.01295 4.41574 0.252256 0.106441 0.993264 11.12031 1.31469 5.15416 0.143207 0.106372 0.739489 1.92067 3.49632 17.92535 0.126110 -0.652770 1.320717 1.94809 2.49889 1.74399 -0.273434 0.308060 -0.701527 2.48096 1.42566 0.04732 -0.548914 0.377815 0.282733 17.73202 1.86239 2.40303 0.698573 -0.154231 -1.361310 17.31484 -0.00715 0.63347 0.247048 0.310528 -0.485278 0.90652 0.21038 1.57069 0.782768 -0.686117 -0.263466 ----------------------------------------------------------------------------------- total drift: 0.008024 0.106346 0.098924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3521.8182687485 eV energy without entropy= -3521.8679254891 energy(sigma->0) = -3521.83482100 d Force = 0.1471792E+00[-0.636E-03, 0.295E+00] d Energy = 0.1467930E+00 0.386E-03 d Force = 0.2882678E+03[ 0.287E+03, 0.289E+03] d Ewald = 0.2882684E+03-0.535E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1873449E+00 (-0.1282264E+03) number of electron 1802.0000049 magnetization augmentation part 100.7784807 magnetization free energy = -0.352200561772E+04 energy without entropy= -0.352206999117E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.2969377E+01 (-0.3695987E+01) number of electron 1802.0000053 magnetization augmentation part 100.8499291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 0.7761 free energy = -0.352497499462E+04 energy without entropy= -0.352496022540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 2920 total energy-change (2. order) : 0.1401173E+00 (-0.2640006E+00) number of electron 1802.0000053 magnetization augmentation part 100.8309829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 0.8512 0.8512 free energy = -0.352483487737E+04 energy without entropy= -0.352489824391E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) : 0.9131871E-01 (-0.9736279E-01) number of electron 1802.0000052 magnetization augmentation part 100.7295312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1152 1.8882 1.0130 0.4444 free energy = -0.352474355867E+04 energy without entropy= -0.352474206069E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 5) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1650296E-01 (-0.5753039E-01) number of electron 1802.0000053 magnetization augmentation part 100.7623799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 2.2247 0.8720 0.8720 0.4267 free energy = -0.352472705571E+04 energy without entropy= -0.352477130253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 6) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.3374444E-02 (-0.8353315E-02) number of electron 1802.0000052 magnetization augmentation part 100.7452442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 2.3268 1.0830 1.0830 0.7593 0.4225 free energy = -0.352472368126E+04 energy without entropy= -0.352475051267E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1288730E-02 (-0.3093912E-02) number of electron 1802.0000053 magnetization augmentation part 100.7478005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 2.3517 1.1259 1.1259 0.4231 0.7687 0.7687 free energy = -0.352472239254E+04 energy without entropy= -0.352475201763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1638338E-03 (-0.4740167E-03) number of electron 1802.0000052 magnetization augmentation part 100.7494165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.3860 1.4411 1.0540 1.0540 0.4227 0.9884 0.7165 free energy = -0.352472222870E+04 energy without entropy= -0.352474978241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 9) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1404897E-03 (-0.1962293E-03) number of electron 1802.0000052 magnetization augmentation part 100.7514893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 2.5027 1.7666 1.0271 1.0271 0.4228 0.8682 0.8682 0.7767 free energy = -0.352472208821E+04 energy without entropy= -0.352475048790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.3058121E-04 (-0.4176126E-04) number of electron 1802.0000052 magnetization augmentation part 100.7510827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 2.5846 1.9303 0.9718 0.9718 0.4228 1.0170 1.0170 0.7719 0.7719 free energy = -0.352472211879E+04 energy without entropy= -0.352475023134E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 11) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.9648560E-05 (-0.1111908E-04) number of electron 1802.0000052 magnetization augmentation part 100.7507017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 2.6342 1.9278 1.0484 1.0484 1.1794 0.4228 0.9129 0.9129 0.7411 0.7411 free energy = -0.352472210914E+04 energy without entropy= -0.352475049155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 12) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.9948024E-05 (-0.6692788E-05) number of electron 1802.0000052 magnetization augmentation part 100.7507017 magnetization free energy = -0.352472211909E+04 energy without entropy= -0.352475034114E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2351 2 -54.1916 3 -54.3324 4 -53.5713 5 -55.3304 6 -54.0114 7 -56.3113 8 -56.3324 9 -54.9053 10 -53.3332 11 -53.4644 12 -53.2831 13 -53.3610 14 -53.4950 15 -54.0217 16 -54.0510 17 -53.6107 18 -53.7544 19 -54.0078 20 -53.9864 21 -55.4289 22 -56.4045 23 -54.8456 24 -55.0450 25 -54.8381 26 -55.0662 27 -55.0558 28 -53.0634 29 -52.9426 30 -57.3271 31 -57.5307 32 -55.6159 33 -54.3198 34 -54.4937 35 -54.1281 36 -54.3060 37 -55.0301 38 -56.3617 39 -54.8983 40 -54.4077 41 -54.1519 42 -54.3036 43 -54.0510 44 -55.4341 45 -60.6233 46 -60.6008 47 -54.7063 48 -54.6953 49 -54.6985 50 -54.5576 51 -56.0378 52 -54.3329 53 -57.1787 54 -56.9754 55 -55.2915 56 -53.6649 57 -53.6509 58 -53.5716 59 -53.5570 60 -53.9719 61 -54.3011 62 -55.4419 63 -55.2346 64 -54.9446 65 -54.8496 66 -55.2316 67 -56.3297 68 -56.4732 69 -54.8451 70 -54.8766 71 -54.8674 72 -55.0858 73 -54.8768 74 -52.9037 75 -53.5380 76 -57.3020 77 -57.1821 78 -55.4688 79 -54.2092 80 -54.2363 81 -53.9940 82 -54.1587 83 -54.7602 84 -55.7154 85 -54.6315 86 -54.0945 87 -53.9124 88 -54.1929 89 -54.0192 90 -55.2901 91 -60.0626 92 -60.2085 93 -54.7414 94 -54.6932 95 -54.7137 96 -54.5862 97 -56.3680 98 -54.6511 99 -57.1625 100 -57.0053 101 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-70.7683 487 -70.6724 488 -70.7422 489 -70.6145 490 -70.9542 491 -70.8771 492 -70.5312 493 -71.1253 494 -70.7916 495 -82.5485 496 -82.5114 497 -82.5790 498 -82.5311 499 -82.6265 500 -82.3179 501 -82.0660 502 -82.2419 503 -82.1464 504 -82.0267 505 -82.0929 506 -82.1652 507 -82.1900 508 -82.1832 509 -82.0256 510 -82.1198 511 -82.3188 512 -82.1919 513 -81.9322 514 -82.6203 515 -82.0149 516 -82.0281 517 -81.9350 518 -82.1179 519 -81.7722 520 -81.6337 521 -81.9108 522 -81.6966 523 -81.6463 524 -77.8220 525 -81.9856 526 -82.1304 527 -81.5831 528 -77.2274 529 -81.5419 530 -81.1958 E-fermi : 0.1922 XC(G=0): -7.2573 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.0813 2.00000 2 -29.0442 2.00000 3 -28.8587 2.00000 4 -28.8516 2.00000 5 -28.7268 2.00000 6 -28.6857 2.00000 7 -28.5609 2.00000 8 -28.4849 2.00000 9 -28.3399 2.00000 10 -28.2905 2.00000 11 -27.4794 2.00000 12 -26.8205 2.00000 13 -26.7856 2.00000 14 -26.6781 2.00000 15 -26.6453 2.00000 16 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----------------------------------------------------------------------------------- total drift: 0.021906 0.045327 0.063395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3524.7221190925 eV energy without entropy= -3524.7503411424 energy(sigma->0) = -3524.73152644 d Force = 0.2937076E+01[ 0.622E+00, 0.525E+01] d Energy = 0.2903850E+01 0.332E-01 d Force = 0.9207821E+03[ 0.906E+03, 0.936E+03] d Ewald = 0.9206960E+03 0.861E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -2.903850 1 .order -2.937076 -5.251671 -0.622482 (g-gl).g = 0.156E+02 g.g = 0.164E+02 gl.gl = 0.164E+02 g(Force) = 0.164E+02 g(Stress)= 0.000E+00 ortho =-0.729E-02 gamma = 0.95118 trial = 0.32106 opt step = 0.36647 (harmonic = 0.36423) maximal distance =0.08677477 next E = -3524.766041 (d E = -2.94777) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5062653E-02 (-0.2566827E+01) number of electron 1802.0000044 magnetization augmentation part 100.7573223 magnetization free energy = -0.352471704649E+04 energy without entropy= -0.352474844068E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.5337987E-01 (-0.6701555E-01) number of electron 1802.0000045 magnetization augmentation part 100.7529158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7989 0.7989 free energy = -0.352477042636E+04 energy without entropy= -0.352478848763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.2274039E-02 (-0.4894374E-02) number of electron 1802.0000045 magnetization augmentation part 100.7615496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 0.9719 0.6263 free energy = -0.352476815232E+04 energy without entropy= -0.352480434479E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 2920 total energy-change (2. order) : 0.1969717E-02 (-0.2544045E-02) number of electron 1802.0000045 magnetization augmentation part 100.7500431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.0395 0.9904 0.3853 free energy = -0.352476618260E+04 energy without entropy= -0.352478817266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 5) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.4669451E-03 (-0.9284740E-03) number of electron 1802.0000045 magnetization augmentation part 100.7565113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 2.2828 0.8598 0.8598 0.3847 free energy = -0.352476571566E+04 energy without entropy= -0.352479396288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 6) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.2276459E-04 (-0.1415218E-03) number of electron 1802.0000045 magnetization augmentation part 100.7553361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.3553 1.0481 1.0481 0.3838 0.7532 free energy = -0.352476573842E+04 energy without entropy= -0.352479335405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.3773920E-04 (-0.5471682E-04) number of electron 1802.0000045 magnetization augmentation part 100.7545591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 2.3751 1.1370 1.1370 0.3837 0.7748 0.7748 free energy = -0.352476570068E+04 energy without entropy= -0.352479361691E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 8) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2439294E-05 (-0.8626941E-05) number of electron 1802.0000045 magnetization augmentation part 100.7545591 magnetization free energy = -0.352476569825E+04 energy without entropy= -0.352479336269E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2642 2 -54.2172 3 -54.3567 4 -53.6028 5 -55.3540 6 -54.0338 7 -56.3334 8 -56.3526 9 -54.9116 10 -53.3428 11 -53.4690 12 -53.2895 13 -53.3631 14 -53.4964 15 -54.0198 16 -54.0400 17 -53.5970 18 -53.7393 19 -53.9951 20 -53.9763 21 -55.4156 22 -56.3937 23 -54.8382 24 -55.0379 25 -54.8279 26 -55.0558 27 -55.0489 28 -53.0579 29 -52.9381 30 -57.3299 31 -57.5312 32 -55.6135 33 -54.3211 34 -54.4957 35 -54.1283 36 -54.3078 37 -55.0298 38 -56.3572 39 -54.8981 40 -54.4109 41 -54.1576 42 -54.3048 43 -54.0517 44 -55.4332 45 -60.6232 46 -60.6018 47 -54.6997 48 -54.6922 49 -54.6981 50 -54.5600 51 -56.0412 52 -54.3339 53 -57.1790 54 -56.9842 55 -55.3079 56 -53.6799 57 -53.6658 58 -53.5873 59 -53.5794 60 -53.9902 61 -54.3055 62 -55.4722 63 -55.2567 64 -54.9587 65 -54.8656 66 -55.2525 67 -56.3392 68 -56.4684 69 -54.8377 70 -54.8680 71 -54.8622 72 -55.0762 73 -54.8669 74 -52.8725 75 -53.5402 76 -57.3063 77 -57.1832 78 -55.4632 79 -54.2074 80 -54.2345 81 -53.9911 82 -54.1568 83 -54.7574 84 -55.7126 85 -54.6274 86 -54.0900 87 -53.9091 88 -54.1882 89 -54.0145 90 -55.2847 91 -60.0544 92 -60.2065 93 -54.7312 94 -54.6816 95 -54.7014 96 -54.5777 97 -56.3599 98 -54.6433 99 -57.1635 100 -56.9973 101 -55.8684 102 -54.4231 103 -54.4541 104 -54.4573 105 -54.3309 106 -54.4845 107 -54.7746 108 -54.6513 109 -54.3847 110 -54.3808 111 -54.4759 112 -54.6719 113 -56.0698 114 -56.2118 115 -54.6425 116 -54.6720 117 -54.5054 118 -54.8467 119 -55.1548 120 -53.7564 121 -53.6643 122 -56.9669 123 -56.7108 124 -55.8547 125 -54.4839 126 -54.5970 127 -54.9689 128 -54.8408 129 -55.5260 130 -56.6691 131 -55.1083 132 -54.4228 133 -54.3541 134 -54.2890 135 -54.2262 136 -55.7005 137 -60.3823 138 -60.4288 139 -55.2596 140 -54.9749 141 -54.7852 142 -55.0481 143 -56.4821 144 -54.7768 145 -57.2998 146 -57.4999 147 -55.9273 148 -54.3273 149 -54.2582 150 -54.4385 151 -54.3285 152 -54.4955 153 -54.6161 154 -54.2738 155 -54.0906 156 -54.2105 157 -54.0554 158 -54.1541 159 -55.7188 160 -56.2231 161 -54.7796 162 -54.7355 163 -54.9009 164 -54.9524 165 -54.7021 166 -53.6831 167 -53.5445 168 -57.1175 169 -56.9161 170 -55.0939 171 -53.7129 172 -53.8030 173 -53.8654 174 -53.9196 175 -54.3665 176 -56.1052 177 -54.6590 178 -54.1550 179 -54.0138 180 -54.1176 181 -54.0310 182 -55.3876 183 -60.2849 184 -60.2801 185 -54.8229 186 -54.6881 187 -54.6493 188 -54.6110 189 -55.9785 190 -54.5957 191 -56.8874 192 -56.9562 193 -55.5203 194 -54.0593 195 -54.0048 196 -54.1728 197 -54.0000 198 -54.1707 199 -54.3342 200 -54.4998 201 -54.4174 202 -54.6961 203 -54.3277 204 -54.5164 205 -56.0715 206 -56.4681 207 -54.6747 208 -54.7228 209 -55.0818 210 -55.2680 211 -54.8922 212 -52.9476 213 -53.4184 214 -57.4589 215 -57.1088 216 -55.4577 217 -53.8861 218 -54.3506 219 -54.0226 220 -54.3292 221 -55.3630 222 -55.9103 223 -54.6783 224 -54.3469 225 -54.1992 226 -53.7609 227 -53.8565 228 -55.4398 229 -58.6908 230 -59.6997 231 -54.9441 232 -54.7763 233 -54.5481 234 -54.7956 235 -56.1412 236 -54.5046 237 -57.2229 238 -57.1542 239 -55.6063 240 -54.0847 241 -54.0255 242 -54.1515 243 -54.0876 244 -54.1675 245 -54.4027 246 -54.3056 247 -54.1482 248 -54.2108 249 -54.1417 250 -54.1807 251 -55.5284 252 -56.1342 253 -54.6025 254 -54.6878 255 -54.9124 256 -55.1102 257 -54.9290 258 -53.5001 259 -53.5512 260 -57.5687 261 -57.4297 262 -56.2844 263 -54.9910 264 -55.1868 265 -54.9200 266 -55.4183 267 -56.9429 268 -56.3187 269 -54.7210 270 -53.7866 271 -53.8807 272 -54.0152 273 -53.8771 274 -54.0674 275 -59.3583 276 -60.0718 277 -37.5061 278 -36.5162 279 -37.5554 280 -36.6718 281 -36.7765 282 -37.0961 283 -36.8090 284 -37.3255 285 -37.3198 286 -37.5728 287 -37.9606 288 -38.0838 289 -37.9310 290 -38.4167 291 -36.5204 292 -36.4237 293 -36.4419 294 -36.9861 295 -36.9934 296 -37.0575 297 -37.7623 298 -37.5219 299 -37.4912 300 -37.8720 301 -37.3149 302 -37.8348 303 -37.6408 304 -37.2851 305 -37.9959 306 -38.0441 307 -37.9467 308 -37.4878 309 -37.5406 310 -37.4848 311 -37.2450 312 -38.4655 313 -37.7205 314 -38.2502 315 -38.4714 316 -37.9338 317 -38.3501 318 -38.2264 319 -36.6630 320 -37.1206 321 -36.6435 322 -37.6044 323 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-852.30263 Hartree 58858.80985 19654.85672 33530.79877 928.55908 -1030.59562 -1316.60587 E(xc) -7467.17574 -7449.52469 -7462.94051 -8.93721 -3.63929 4.05838 Local ************-36390.77725-61750.20529 -540.96902 2416.93581 2239.64944 n-local -3900.60977 -3917.32267 -3927.03136 1.26109 11.18682 -0.24400 augment 808.18028 805.53837 807.09701 4.13091 3.48533 1.12416 Kinetic 30972.19094 30635.53596 30982.20224 193.73309 139.72368 -90.64017 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 75.4658534 64.4978426 137.4991706 12.1713347 19.0437809 -14.9606835 in kB 19.7057929 16.8418042 35.9040554 3.1782030 4.9727497 -3.9065633 external PRESSURE = 24.1505509 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 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13.16480 -0.510015 0.133836 0.308376 11.51022 5.97364 14.81733 0.084605 -0.031769 0.004631 7.90459 9.97380 11.62821 -0.020713 0.161907 -0.144258 7.66216 7.97495 12.92098 0.128847 -0.063012 -0.224993 10.42028 9.44281 15.85743 -0.019175 0.103317 -0.009884 10.25500 11.69479 14.82904 -0.064930 0.053585 -0.057040 6.78702 14.18121 8.67521 -0.007537 -0.081662 -0.063352 8.85678 13.65905 9.88913 -0.015359 0.019201 0.037135 6.57700 11.39299 12.77962 0.002237 0.142768 -0.041369 4.54406 11.77047 11.42633 -0.019177 0.026837 0.092378 4.32472 17.87910 9.45816 0.039502 -0.206985 -0.177354 4.97091 15.64119 8.47981 0.084550 -0.121790 -0.345333 2.58793 13.62937 11.47313 0.105486 -0.159564 -0.063499 11.33622 12.12175 12.08051 0.003372 0.002125 0.018753 10.61995 13.16748 10.85108 0.030110 0.096908 -0.059162 10.45295 11.39874 10.72891 -0.088695 -0.004236 -0.020156 8.36260 13.54448 13.87435 -0.049835 0.033261 0.003535 9.30455 14.44877 12.66450 -0.022141 0.138233 -0.065716 10.13573 13.46617 13.87869 0.069599 0.085156 0.010926 2.96536 1.87665 16.34215 0.233394 0.472936 0.138338 3.27323 1.32394 13.93778 0.462520 0.123487 -0.466490 17.92508 17.37460 13.72381 0.373140 0.278093 -0.070960 17.72777 -0.40075 16.17176 0.717979 -0.707419 -0.431401 14.18121 3.70455 1.21879 0.192473 -0.099693 0.046791 15.92321 2.00248 1.34952 -0.176376 -0.456919 0.110203 0.15977 4.48743 17.31180 -0.407813 -0.092345 0.352999 16.66654 6.03010 16.94105 0.168943 -0.048599 0.262207 17.50993 1.50778 8.50478 0.525800 0.831080 -0.144205 14.56725 5.83916 18.28595 -0.229876 -0.137237 -0.000449 16.91670 4.14461 9.07970 0.539956 -1.183574 -1.941913 0.51392 1.31401 6.05513 -1.824218 1.230296 0.869856 16.99449 4.54998 2.67730 -0.291140 0.035728 0.184519 5.93156 17.42689 0.07363 0.038430 0.562808 -0.196783 1.93207 12.33542 17.72347 0.095976 -0.199937 -0.129300 1.44691 16.44310 15.74526 -0.429861 1.255893 -1.269162 14.35778 11.70935 7.44939 0.227140 0.148022 0.017510 14.21975 16.17803 8.66307 -0.276707 -0.082327 0.061181 15.07364 16.59936 3.30678 0.210600 0.106142 -0.608750 12.11172 7.32994 5.67251 0.453275 -0.151601 0.299228 6.42499 10.22117 6.29195 -0.800650 -0.026459 -0.040409 10.46115 12.37059 6.37815 -0.085223 0.601268 0.143125 3.16501 3.07595 8.47565 0.217884 0.135410 -0.030231 6.43474 0.56185 10.66307 -0.335372 0.611830 -0.562569 4.59131 2.64970 14.62005 0.334110 0.220429 -0.463799 13.27680 1.53560 13.54983 0.198401 -0.125489 0.021730 0.86075 -0.03767 17.62157 -0.239290 1.088714 0.423230 17.54202 4.98643 14.05594 0.107820 -0.799148 0.304936 9.14045 1.35799 0.10850 1.786158 1.247787 -2.161243 12.01983 4.49816 16.68721 -0.556501 -1.105933 0.112724 15.10370 -0.22771 17.55073 -0.376909 -0.047258 0.036065 18.05578 9.29417 16.12341 -0.016412 -0.156402 -0.101128 13.70813 5.08718 14.33033 0.200413 0.293671 -0.254760 16.33390 7.33597 11.21295 0.002051 -0.094588 0.109102 17.46371 17.73314 4.03204 -0.027411 0.147378 -0.111847 17.88403 15.82844 8.27316 0.121130 0.030451 -0.425052 2.74102 12.51654 5.50299 -0.199685 0.158220 -0.223281 13.08778 9.38846 2.01095 -0.170011 -0.363248 -0.084232 12.11002 14.54168 5.74581 -0.338837 0.018209 -0.274960 10.07611 14.07257 1.58743 0.354685 0.041544 0.366535 11.53319 4.05998 10.08104 1.445718 -0.148111 -0.548949 7.10093 5.21816 10.55920 0.012805 -0.013827 0.117167 9.38806 7.29952 14.93726 -0.079072 0.482249 0.139727 4.32673 13.33164 9.36685 0.038573 -0.389385 -0.205103 2.84494 0.94856 11.62254 0.347857 2.809757 -0.733795 1.14094 15.36176 13.23534 0.071660 0.098502 0.145591 1.24723 14.27876 16.51234 0.188239 0.072071 0.091947 17.64227 2.29386 7.83984 0.019535 -0.040990 0.544950 8.26197 11.66071 5.87578 0.158256 0.202732 0.200381 14.40653 13.83955 8.49309 -0.167249 0.162081 0.062802 0.41887 3.48798 15.44205 -0.382121 0.271111 0.391727 5.05137 1.73803 9.10415 -0.274708 0.209667 -0.465149 14.90578 5.89993 12.47597 -0.231336 0.073738 -0.168942 10.11325 3.15688 17.16129 0.359295 -0.275701 -0.221118 11.06107 14.78938 3.63816 -0.135862 -0.416868 0.028855 17.46266 17.10736 6.33705 -0.475232 0.452905 -0.019914 2.11535 17.50395 12.86399 -0.111788 0.087113 -0.331461 9.17658 4.28723 10.00358 0.202100 -0.059881 -0.255360 12.17119 12.63535 14.47302 -0.178163 0.093575 0.082805 13.50671 12.67520 16.19942 0.006296 0.148872 0.222329 13.35041 14.41627 14.90035 0.121683 0.093240 0.059215 15.37357 10.29030 13.47089 -0.038688 -0.069181 0.060868 14.17268 10.38808 15.31173 0.026090 -0.102504 0.260805 13.18822 10.47713 13.43093 -0.224902 -0.153720 0.130942 3.54682 17.35209 3.33116 -0.491086 -0.163330 -0.164098 4.34139 15.39249 2.87279 -0.394229 -0.366139 0.175834 3.22136 15.77948 4.77505 -0.215813 -0.091854 0.115120 6.79546 16.72520 2.78671 0.000183 0.011201 0.434247 5.57001 0.09661 3.38624 -0.400336 0.168174 -0.269353 7.15418 17.88737 4.72077 0.549046 -0.497810 -0.363849 4.32370 8.60666 18.20991 -0.124324 -0.083854 -0.009237 5.79795 7.41530 0.98611 0.287988 0.210703 -0.174967 6.46326 8.84170 -0.46411 -0.122359 -0.185192 0.065453 4.40054 8.52421 15.39995 -0.132052 0.104606 -0.156752 6.54726 8.61523 15.49743 0.545961 0.235805 -0.093807 5.63911 6.96632 14.43969 -0.138185 -0.055690 -0.121318 14.01632 3.75703 6.66719 0.002814 0.248780 -0.030057 12.16295 2.77219 6.44269 -0.377001 -0.519195 -0.363461 12.31481 4.46859 7.74829 -0.113844 -0.314820 0.395596 11.75559 0.37976 7.90370 0.190359 0.267065 0.261544 12.91390 0.07285 9.71859 -0.288041 0.481293 -0.177013 11.20761 1.35676 9.80331 0.467532 0.144468 -0.191832 6.20853 1.72489 4.97275 -0.031146 0.210543 -0.265216 6.85603 3.57697 4.15670 0.421232 -0.818377 0.660502 7.45195 1.80300 3.06808 0.126254 -0.056987 -0.112181 8.83986 3.93041 2.67633 1.583771 -0.143586 1.376397 8.59898 5.08542 4.48253 1.233058 -1.601549 0.341800 11.10636 1.28254 5.20295 0.215445 0.060325 0.542072 1.89404 3.46602 17.96961 0.040091 0.054016 0.864943 1.98424 2.46517 1.71153 -0.044236 0.485824 1.338269 2.46012 1.42593 0.00643 -0.793502 -0.239713 0.207239 17.72319 1.88182 2.33354 0.905387 -0.302635 -1.161913 17.28959 -0.04412 0.60661 -0.401956 0.135932 -0.126006 0.89401 0.18071 1.50972 0.895448 -1.085326 0.573090 ----------------------------------------------------------------------------------- total drift: 0.004347 0.026561 0.064936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3524.7656982452 eV energy without entropy= -3524.7933626936 energy(sigma->0) = -3524.77491973 d Force = 0.4357776E-01[-0.876E-03, 0.880E-01] d Energy = 0.4357915E-01-0.139E-05 d Force = 0.1277954E+03[ 0.128E+03, 0.128E+03] d Ewald = 0.1277952E+03 0.195E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4580097E+00 (-0.8012235E+02) number of electron 1802.0000070 magnetization augmentation part 100.8388050 magnetization free energy = -0.352522371036E+04 energy without entropy= -0.352524385615E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1811204E+01 (-0.2244483E+01) number of electron 1802.0000069 magnetization augmentation part 100.8907935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 0.7719 free energy = -0.352703491416E+04 energy without entropy= -0.352703490712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1014828E+00 (-0.1186096E+00) number of electron 1802.0000072 magnetization augmentation part 100.8804002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 0.9015 free energy = -0.352693343133E+04 energy without entropy= -0.352699420901E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) : 0.2653795E-01 (-0.7499340E-01) number of electron 1802.0000069 magnetization augmentation part 100.7879641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 1.8640 1.0001 0.3868 free energy = -0.352690689338E+04 energy without entropy= -0.352688909073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 5) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) : 0.3071092E-01 (-0.8197462E-01) number of electron 1802.0000071 magnetization augmentation part 100.8471286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 2.2541 0.8478 0.8478 0.3482 free energy = -0.352687618246E+04 energy without entropy= -0.352692131015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 6) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.7661164E-02 (-0.7853611E-02) number of electron 1802.0000071 magnetization augmentation part 100.8315301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.3284 1.0132 1.0132 0.7941 0.3549 free energy = -0.352686852130E+04 energy without entropy= -0.352690387072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2057878E-02 (-0.2509006E-02) number of electron 1802.0000071 magnetization augmentation part 100.8234702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 2.3392 1.1188 1.1188 0.3553 0.7674 0.7674 free energy = -0.352686646342E+04 energy without entropy= -0.352688909008E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.7717710E-05 (-0.4448216E-03) number of electron 1802.0000071 magnetization augmentation part 100.8245360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 2.3551 0.3550 0.9993 0.9993 1.0361 1.0361 0.7319 free energy = -0.352686645570E+04 energy without entropy= -0.352689263555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.1385200E-03 (-0.8578096E-04) number of electron 1802.0000071 magnetization augmentation part 100.8261397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.4641 1.5246 1.0442 1.0442 1.0753 0.3550 0.7583 0.5921 free energy = -0.352686631718E+04 energy without entropy= -0.352689051090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 10) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.1203734E-06 (-0.4321339E-04) number of electron 1802.0000071 magnetization augmentation part 100.8268531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 2.5504 1.7809 0.9729 0.9729 1.0926 0.3550 0.9254 0.7678 0.5681 free energy = -0.352686631706E+04 energy without entropy= -0.352689207491E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 11) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1090360E-04 (-0.7695570E-05) number of electron 1802.0000071 magnetization augmentation part 100.8268098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 2.6021 1.8284 1.0665 1.0665 1.2201 0.3550 0.8875 0.8875 0.8254 0.5481 free energy = -0.352686632796E+04 energy without entropy= -0.352689171683E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 12) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.1290500E-04 (-0.5401262E-05) number of electron 1802.0000071 magnetization augmentation part 100.8264423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 2.6501 1.9231 1.3724 1.0279 1.0279 0.3550 1.0921 0.8807 0.8807 0.7894 0.5543 free energy = -0.352686634087E+04 energy without entropy= -0.352689165479E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 13) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1220798E-04 (-0.1054143E-05) number of electron 1802.0000071 magnetization augmentation part 100.8265634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 2.6971 2.3539 1.6460 1.0440 1.0440 1.2746 0.3550 0.8804 0.8804 0.8133 0.8133 0.5532 free energy = -0.352686635308E+04 energy without entropy= -0.352689178173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 14) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1211739E-04 (-0.7051948E-06) number of electron 1802.0000071 magnetization augmentation part 100.8266378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 2.9791 2.5003 1.5335 1.5335 1.0386 1.0386 0.3550 0.9218 0.9218 0.8625 0.8625 0.7853 0.5532 free energy = -0.352686636519E+04 energy without entropy= -0.352689179940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 15) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.6746937E-05 (-0.5928357E-06) number of electron 1802.0000071 magnetization augmentation part 100.8266378 magnetization free energy = -0.352686637194E+04 energy without entropy= -0.352689184297E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2577 2 -54.1892 3 -54.3537 4 -53.6600 5 -55.3692 6 -54.0436 7 -56.3792 8 -56.4021 9 -54.9599 10 -53.3817 11 -53.4732 12 -53.3262 13 -53.3634 14 -53.5326 15 -54.0125 16 -53.9909 17 -53.5525 18 -53.6872 19 -53.9443 20 -53.9379 21 -55.3729 22 -56.4113 23 -54.8983 24 -55.0973 25 -54.8881 26 -55.1180 27 -55.1092 28 -53.0771 29 -52.9454 30 -57.3040 31 -57.6128 32 -55.6727 33 -54.3679 34 -54.5447 35 -54.1948 36 -54.3643 37 -55.0840 38 -56.3963 39 -54.9136 40 -54.4328 41 -54.1858 42 -54.3238 43 -54.0679 44 -55.4277 45 -60.6410 46 -60.6176 47 -54.6633 48 -54.6709 49 -54.6930 50 -54.5671 51 -56.0338 52 -54.3342 53 -57.1925 54 -57.0229 55 -55.3130 56 -53.6545 57 -53.6386 58 -53.5867 59 -53.5631 60 -53.9655 61 -54.2661 62 -55.4786 63 -55.2617 64 -55.0122 65 -54.8850 66 -55.3071 67 -56.3309 68 -56.4484 69 -54.8434 70 -54.8735 71 -54.8752 72 -55.0885 73 -54.8781 74 -52.7087 75 -53.5522 76 -57.3161 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-------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 30512.99505 -5823.36384 5536.03363 -539.72801 -1365.81099 -855.96579 Hartree 58455.58442 19482.21517 33503.91079 944.32258 -905.71779 -1304.16560 E(xc) -7467.65556 -7450.10781 -7463.68005 -8.96581 -3.50203 3.97327 Local ************-36042.32536-61669.26042 -577.52270 2142.21862 2228.02845 n-local -3901.66308 -3918.72458 -3928.94570 1.20633 11.52707 0.21243 augment 808.11111 805.45137 807.70623 4.00206 3.31054 1.16855 Kinetic 30968.22946 30637.84266 30991.28338 190.23781 135.56208 -86.91113 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 72.1052629 63.3589831 149.4192345 13.5522640 17.5874960 -13.6598254 in kB 18.8282689 16.5444230 39.0166461 3.5387940 4.5924817 -3.5668806 external PRESSURE = 24.7964460 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors 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-0.466019 0.172828 0.613060 2.43460 1.42228 -0.01554 -0.786996 -0.587655 0.079662 17.73215 1.88900 2.27210 0.995282 -0.346088 -0.863837 17.26759 -0.06480 0.58801 -0.553155 0.186361 0.115797 0.90054 0.14509 1.48119 0.343385 -0.925903 0.284320 ----------------------------------------------------------------------------------- total drift: -0.008559 0.048496 0.058468 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3526.8663719413 eV energy without entropy= -3526.8918429684 energy(sigma->0) = -3526.87486228 d Force = 0.2099744E+01[ 0.201E+00, 0.400E+01] d Energy = 0.2100674E+01-0.930E-03 d Force = 0.6173567E+03[ 0.606E+03, 0.629E+03] d Ewald = 0.6173536E+03 0.315E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -2.100674 1 .order -2.099744 -3.998842 -0.200646 (g-gl).g = 0.112E+02 g.g = 0.121E+02 gl.gl = 0.164E+02 g(Force) = 0.121E+02 g(Stress)= 0.000E+00 ortho =-0.193E-01 gamma = 0.68577 trial = 0.33014 opt step = 0.34758 (harmonic = 0.34758) maximal distance =0.07022953 next E = -3526.870742 (d E = -2.10504) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.9876496E-03 (-0.2238786E+00) number of electron 1802.0000075 magnetization augmentation part 100.8306592 magnetization free energy = -0.352686735284E+04 energy without entropy= -0.352689253585E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.4714856E-02 (-0.5860051E-02) number of electron 1802.0000074 magnetization augmentation part 100.8304099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8087 0.8087 free energy = -0.352687206770E+04 energy without entropy= -0.352689673331E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.2343824E-03 (-0.2868089E-03) number of electron 1802.0000075 magnetization augmentation part 100.8323859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 0.8541 0.8541 free energy = -0.352687183332E+04 energy without entropy= -0.352689904022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) : 0.5827317E-04 (-0.2295363E-03) number of electron 1802.0000074 magnetization augmentation part 100.8286428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 1.9542 1.0078 0.3635 free energy = -0.352687177504E+04 energy without entropy= -0.352689508358E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 5) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1188368E-03 (-0.1232693E-03) number of electron 1802.0000075 magnetization augmentation part 100.8318034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 2.2764 0.8372 0.8372 0.3570 free energy = -0.352687165621E+04 energy without entropy= -0.352689829342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 6) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1088745E-05 (-0.1648380E-04) number of electron 1802.0000075 magnetization augmentation part 100.8311890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 2.3425 0.9005 0.9005 0.3569 0.6800 free energy = -0.352687165730E+04 energy without entropy= -0.352689682527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 7) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.4808549E-05 (-0.4231195E-05) number of electron 1802.0000075 magnetization augmentation part 100.8311890 magnetization free energy = -0.352687165249E+04 energy without entropy= -0.352689744813E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.2567 2 -54.1870 3 -54.3531 4 -53.6625 5 -55.3697 6 -54.0438 7 -56.3811 8 -56.4042 9 -54.9631 10 -53.3843 11 -53.4737 12 -53.3285 13 -53.3639 14 -53.5354 15 -54.0125 16 -53.9886 17 -53.5504 18 -53.6847 19 -53.9419 20 -53.9362 21 -55.3709 22 -56.4123 23 -54.9013 24 -55.1003 25 -54.8913 26 -55.1210 27 -55.1122 28 -53.0783 29 -52.9461 30 -57.3030 31 -57.6167 32 -55.6757 33 -54.3702 34 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 17.06605 3.00486 5.76249 0.350792 -0.136777 0.165102 16.74099 4.05976 6.61282 -0.135760 -0.027436 0.531604 16.08580 5.18435 6.08718 -0.095065 0.289894 0.251148 16.78583 3.01356 4.42393 0.097699 0.155693 -0.061108 16.46349 4.25601 3.91659 -0.103982 0.051579 0.348905 15.94761 5.28685 4.69877 0.381513 0.111805 0.133389 17.09102 3.59558 8.01237 0.240701 -0.197263 -1.080638 17.94552 2.05351 6.49896 -0.246058 0.259065 0.240280 0.08644 4.41388 2.69635 -0.290615 0.041189 -0.129961 0.93766 3.93055 3.68478 -0.042574 -0.031136 0.515072 2.31002 4.04713 3.50189 0.035493 -0.039170 0.184432 0.59853 5.11500 1.63547 -0.409867 0.058198 -0.196887 1.93428 5.24098 1.45839 0.694695 -0.403223 0.643176 2.82390 4.61076 2.34231 0.088276 0.187063 -0.745012 4.24169 4.44090 1.85187 0.134862 -0.331838 -0.317140 4.62791 3.04109 1.16452 0.620856 -0.044559 0.546834 5.48062 2.20287 1.85644 -0.256435 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12.93781 0.07313 9.71556 -0.014719 0.269432 -0.007359 11.24604 1.35864 9.79853 0.413942 0.279363 -0.112447 6.20431 1.70552 4.97345 0.052126 0.364766 -0.324606 6.85478 3.55777 4.17286 0.391850 -0.275884 0.458837 7.44167 1.78921 3.06736 0.199032 0.169895 -0.129957 8.89213 3.95770 2.71818 1.117294 -0.018482 0.953212 8.59085 5.10570 4.53171 1.184008 -1.639959 0.148260 11.10090 1.26264 5.24378 0.170818 -0.039246 0.251565 1.87738 3.44722 18.01291 0.018606 0.641944 0.201327 2.00701 2.45139 1.71286 -0.487630 0.156125 0.580769 2.43325 1.42209 -0.01670 -0.786122 -0.606247 0.072709 17.73262 1.88938 2.26885 1.001805 -0.349364 -0.846965 17.26642 -0.06589 0.58702 -0.564716 0.187311 0.128691 0.90089 0.14321 1.47968 0.314101 -0.917166 0.269366 ----------------------------------------------------------------------------------- total drift: -0.014413 0.054858 0.067742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3526.8716524880 eV energy without entropy= -3526.8974481306 energy(sigma->0) = -3526.88025104 d Force = 0.5263218E-02[-0.730E-04, 0.106E-01] d Energy = 0.5280547E-02-0.173E-04 d Force = 0.3198577E+02[ 0.320E+02, 0.320E+02] d Ewald = 0.3198577E+02-0.311E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3721612E+00 (-0.6922665E+02) number of electron 1802.0000135 magnetization augmentation part 100.7898010 magnetization free energy = -0.352724381848E+04 energy without entropy= -0.352726901458E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.1631110E+01 (-0.1968492E+01) number of electron 1802.0000131 magnetization augmentation part 100.8220900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7890 0.7890 free energy = -0.352887492871E+04 energy without entropy= -0.352890278293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.9651708E-01 (-0.7507052E-01) number of electron 1802.0000133 magnetization augmentation part 100.8084308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.0017 1.0017 free energy = -0.352877841163E+04 energy without entropy= -0.352883830250E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.8792789E-02 (-0.7447163E-01) number of electron 1802.0000132 magnetization augmentation part 100.7109589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 1.8420 0.9905 0.3495 free energy = -0.352878720441E+04 energy without entropy= -0.352877934557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 5) --------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) : 0.4509164E-01 (-0.9716410E-01) number of electron 1802.0000133 magnetization augmentation part 100.7785520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 2.2510 0.8508 0.8508 0.3059 free energy = -0.352874211278E+04 energy without entropy= -0.352880705656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 6) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) : 0.6055016E-02 (-0.5539114E-02) number of electron 1802.0000133 magnetization augmentation part 100.7732298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 2.3226 1.0436 1.0436 0.8088 0.3145 free energy = -0.352873605776E+04 energy without entropy= -0.352878691875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 7) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2762332E-02 (-0.3039083E-02) number of electron 1802.0000133 magnetization augmentation part 100.7663531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 2.3374 1.0914 1.0914 0.7877 0.7877 0.3145 free energy = -0.352873329543E+04 energy without entropy= -0.352877669117E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 8) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2980465E-04 (-0.3412423E-03) number of electron 1802.0000133 magnetization augmentation part 100.7669309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 2.3646 1.1527 1.1527 0.9228 0.9228 0.3143 0.7278 free energy = -0.352873326562E+04 energy without entropy= -0.352877342359E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 9) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.7045697E-04 (-0.8907291E-04) number of electron 1802.0000133 magnetization augmentation part 100.7677445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 2.4366 1.5489 0.9960 0.9960 1.0659 0.8604 0.3144 0.5237 free energy = -0.352873319517E+04 energy without entropy= -0.352877750003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.7882518E-04 (-0.3756618E-04) number of electron 1802.0000133 magnetization augmentation part 100.7681057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 2.5273 1.8190 0.9781 0.9781 1.0937 0.8286 0.8286 0.3144 0.4684 free energy = -0.352873311634E+04 energy without entropy= -0.352877527377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 11) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.6768940E-05 (-0.1492488E-04) number of electron 1802.0000133 magnetization augmentation part 100.7681511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.5829 1.8556 1.0230 1.0230 1.1380 1.0331 0.8073 0.8073 0.3144 0.4788 free energy = -0.352873312311E+04 energy without entropy= -0.352877590259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 12) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.1544325E-04 (-0.6256599E-05) number of electron 1802.0000133 magnetization augmentation part 100.7678872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 2.6272 2.0623 1.2191 1.2191 0.9991 0.9991 0.3144 0.8833 0.8833 0.8481 0.4724 free energy = -0.352873313855E+04 energy without entropy= -0.352877607308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1941294E-04 (-0.1585014E-05) number of electron 1802.0000133 magnetization augmentation part 100.7679607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 2.9346 2.5751 1.5387 1.3983 1.0305 1.0305 0.3144 0.9213 0.9213 0.8106 0.8106 0.4745 free energy = -0.352873315797E+04 energy without entropy= -0.352877617528E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2017047E-04 (-0.2127962E-05) number of electron 1802.0000133 magnetization augmentation part 100.7680935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 3.8033 2.5803 1.5735 1.5735 0.3144 1.0578 1.0578 0.9690 0.9690 0.8471 0.8471 0.8039 0.4743 free energy = -0.352873317814E+04 energy without entropy= -0.352877652581E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 15) --------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) :-0.1570214E-04 (-0.5237728E-05) number of electron 1802.0000133 magnetization augmentation part 100.7680095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 3.8676 2.5752 1.5702 1.5702 1.0557 1.0557 0.3144 0.9650 0.9650 0.8419 0.8419 0.8046 0.4743 0.1166 free energy = -0.352873319384E+04 energy without entropy= -0.352877656871E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 16) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.9905925E-06 (-0.4740074E-06) number of electron 1802.0000133 magnetization augmentation part 100.7680095 magnetization free energy = -0.352873319483E+04 energy without entropy= -0.352877657337E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.3176 2 -54.2405 3 -54.4095 4 -53.7903 5 -55.4492 6 -54.1184 7 -56.3973 8 -56.4638 9 -55.0740 10 -53.4800 11 -53.5505 12 -53.4090 13 -53.4207 14 -53.6316 15 -54.0656 16 -54.0289 17 -53.5945 18 -53.7322 19 -53.9701 20 -53.9745 21 -55.4068 22 -56.4186 23 -54.8927 24 -55.1010 25 -54.8925 26 -55.0948 27 -55.1023 28 -53.1664 29 -53.0160 30 -57.2817 31 -57.5744 32 -55.6326 33 -54.3446 34 -54.5218 35 -54.1659 36 -54.3447 37 -55.0622 38 -56.4079 39 -54.9049 40 -54.4071 41 -54.1620 42 -54.3056 43 -54.0680 44 -55.4373 45 -60.6228 46 -60.5977 47 -54.7478 48 -54.7399 49 -54.7556 50 -54.6452 51 -56.1036 52 -54.4005 53 -57.2205 54 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12.95583 0.07768 9.71313 0.220116 0.087574 0.113486 11.28206 1.36458 9.79307 0.207823 0.460848 -0.003119 6.20193 1.69660 4.96876 -0.039728 0.214688 -0.284297 6.86013 3.53866 4.19258 0.353000 0.302007 0.236227 7.43702 1.78142 3.06471 0.237932 0.273824 -0.216101 8.95003 3.97825 2.76548 0.347842 0.164512 -0.391811 8.60370 5.09479 4.57165 0.639900 -0.970041 0.159806 11.09948 1.24681 5.27901 0.167179 -0.105739 -0.031620 1.86497 3.44319 18.04921 0.031848 0.704399 -0.206613 2.01656 2.44337 1.72322 -0.774951 -0.246739 -0.256694 2.40008 1.40939 -0.03318 -0.520706 -0.669540 0.005982 17.75595 1.88954 2.20582 1.107574 -0.317096 -0.589021 17.23964 -0.07950 0.57414 0.015990 0.542932 0.211789 0.91120 0.09981 1.46107 -0.256805 -0.536843 -0.143054 ----------------------------------------------------------------------------------- total drift: -0.014952 0.100098 0.006047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3528.7331948295 eV energy without entropy= -3528.7765733684 energy(sigma->0) = -3528.74765434 d Force = 0.1866291E+01[ 0.289E+00, 0.344E+01] d Energy = 0.1861542E+01 0.475E-02 d Force = 0.6130108E+03[ 0.604E+03, 0.622E+03] d Ewald = 0.6130208E+03-0.996E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.861542 1 .order -1.866291 -3.443336 -0.289245 (g-gl).g = 0.965E+01 g.g = 0.103E+02 gl.gl = 0.121E+02 g(Force) = 0.103E+02 g(Stress)= 0.000E+00 ortho =-0.418E-02 gamma = 0.79566 trial = 0.33363 opt step = 0.36423 (harmonic = 0.36423) maximal distance =0.06321280 next E = -3528.751206 (d E = -1.87955) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1717576E-02 (-0.5830706E+00) number of electron 1802.0000109 magnetization augmentation part 100.7636987 magnetization free energy = -0.352873491141E+04 energy without entropy= -0.352877813266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1270606E-01 (-0.1545055E-01) number of electron 1802.0000108 magnetization augmentation part 100.7615400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8178 0.8178 free energy = -0.352874761747E+04 energy without entropy= -0.352879219234E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5785034E-03 (-0.8635250E-03) number of electron 1802.0000109 magnetization augmentation part 100.7652703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 0.8303 0.8303 free energy = -0.352874703897E+04 energy without entropy= -0.352879205806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 3000 total energy-change (2. order) : 0.1750705E-03 (-0.7511777E-03) number of electron 1802.0000109 magnetization augmentation part 100.7592070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 1.9735 0.9943 0.3443 free energy = -0.352874686390E+04 energy without entropy= -0.352878957720E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3103152E-03 (-0.3254449E-03) number of electron 1802.0000109 magnetization augmentation part 100.7638050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 2.2476 0.8656 0.7634 0.3404 free energy = -0.352874655358E+04 energy without entropy= -0.352879304031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 6) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.6418850E-06 (-0.5972813E-04) number of electron 1802.0000109 magnetization augmentation part 100.7630880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 2.3207 0.8447 0.8447 0.3409 0.5549 free energy = -0.352874655422E+04 energy without entropy= -0.352878967902E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 7) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1751307E-04 (-0.1223575E-04) number of electron 1802.0000109 magnetization augmentation part 100.7631732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 2.3575 1.1353 1.1353 0.7510 0.3408 0.4904 free energy = -0.352874653671E+04 energy without entropy= -0.352879105281E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 8) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) : 0.2947447E-05 (-0.6416523E-05) number of electron 1802.0000109 magnetization augmentation part 100.7631732 magnetization free energy = -0.352874653376E+04 energy without entropy= -0.352879071867E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.3218 2 -54.2440 3 -54.4134 4 -53.8006 5 -55.4550 6 -54.1237 7 -56.3981 8 -56.4685 9 -55.0817 10 -53.4870 11 -53.5561 12 -53.4149 13 -53.4244 14 -53.6380 15 -54.0694 16 -54.0323 17 -53.5983 18 -53.7365 19 -53.9728 20 -53.9783 21 -55.4101 22 -56.4198 23 -54.8925 24 -55.1017 25 -54.8934 26 -55.0931 27 -55.1021 28 -53.1730 29 -53.0219 30 -57.2809 31 -57.5713 32 -55.6293 33 -54.3431 34 -54.5202 35 -54.1636 36 -54.3432 37 -55.0606 38 -56.4093 39 -54.9044 40 -54.4051 41 -54.1601 42 -54.3042 43 -54.0682 44 -55.4385 45 -60.6216 46 -60.5963 47 -54.7550 48 -54.7458 49 -54.7608 50 -54.6519 51 -56.1095 52 -54.4060 53 -57.2226 54 -56.9622 55 -55.3571 56 -53.6853 57 -53.6860 58 -53.6431 59 -53.5939 60 -53.9852 61 -54.3231 62 -55.5067 63 -55.2971 64 -55.1396 65 -54.9307 66 -55.3870 67 -56.3822 68 -56.5238 69 -54.9230 70 -54.9507 71 -54.9641 72 -55.1987 73 -54.9750 74 -52.7229 75 -53.6381 76 -57.3324 77 -57.2039 78 -55.4624 79 -54.2089 80 -54.2292 81 -54.0028 82 -54.1585 83 -54.7673 84 -55.7545 85 -54.6005 86 -54.0758 87 -53.8605 88 -54.1756 89 -53.9898 90 -55.2458 91 -60.0701 92 -60.1677 93 -54.6903 94 -54.6343 95 -54.6910 96 -54.5301 97 -56.3267 98 -54.6107 99 -57.0279 100 -56.9777 101 -55.8799 102 -54.4331 103 -54.4486 104 -54.4706 105 -54.3497 106 -54.4843 107 -54.7749 108 -54.5900 109 -54.3248 110 -54.3078 111 -54.4145 112 -54.5977 113 -56.0035 114 -56.0413 115 -54.4706 116 -54.5026 117 -54.3389 118 -54.6362 119 -54.9288 120 -53.7761 121 -53.7481 122 -56.7999 123 -56.2604 124 -55.7997 125 -54.4524 126 -54.5954 127 -54.9317 128 -54.8176 129 -55.5175 130 -56.7104 131 -55.1179 132 -54.4348 133 -54.3293 134 -54.3390 135 -54.2505 136 -55.6589 137 -60.3859 138 -60.4372 139 -55.1277 140 -54.8013 141 -54.6438 142 -54.9269 143 -56.3683 144 -54.6645 145 -57.3985 146 -57.3888 147 -55.8959 148 -54.2942 149 -54.2320 150 -54.4110 151 -54.3066 152 -54.4770 153 -54.6330 154 -54.2898 155 -54.1101 156 -54.2160 157 -54.0683 158 -54.1620 159 -55.7149 160 -56.2157 161 -54.7992 162 -54.7572 163 -54.8920 164 -54.9717 165 -54.7089 166 -53.7037 167 -53.5835 168 -57.0664 169 -56.8974 170 -55.0613 171 -53.6910 172 -53.7845 173 -53.8465 174 -53.8842 175 -54.3743 176 -56.0293 177 -54.6195 178 -54.1074 179 -53.9686 180 -54.0669 181 -53.9584 182 -55.3324 183 -60.1933 184 -60.2269 185 -54.8546 186 -54.7291 187 -54.6954 188 -54.6675 189 -56.0181 190 -54.6122 191 -56.8845 192 -57.0422 193 -55.5674 194 -54.1057 195 -54.0655 196 -54.2184 197 -54.0691 198 -54.2465 199 -54.4008 200 -54.5602 201 -54.4668 202 -54.7354 203 -54.3794 204 -54.5603 205 -56.1015 206 -56.4843 207 -54.7015 208 -54.7808 209 -55.1346 210 -55.2809 211 -54.8964 212 -53.0308 213 -53.4514 214 -57.4599 215 -57.0733 216 -55.4538 217 -53.8992 218 -54.3228 219 -54.0553 220 -54.3088 221 -55.1400 222 -55.7164 223 -54.5928 224 -54.2688 225 -54.1458 226 -53.5890 227 -53.7236 228 -55.3580 229 -58.7989 230 -59.6749 231 -54.9365 232 -54.7569 233 -54.5461 234 -54.8177 235 -56.1307 236 -54.5047 237 -57.1325 238 -57.1522 239 -55.5649 240 -54.0356 241 -53.9862 242 -54.0939 243 -54.0459 244 -54.1170 245 -54.3757 246 -54.2946 247 -54.1391 248 -54.2148 249 -54.1376 250 -54.1951 251 -55.5219 252 -56.2157 253 -54.7243 254 -54.7877 255 -55.0383 256 -55.2088 257 -55.0348 258 -53.4905 259 -53.5463 260 -57.5231 261 -57.3440 262 -56.2031 263 -54.8763 264 -55.0394 265 -54.7507 266 -55.3188 267 -56.7460 268 -56.5053 269 -54.6885 270 -53.8219 271 -53.8694 272 -54.0032 273 -53.8765 274 -54.0684 275 -59.2581 276 -60.0471 277 -37.5321 278 -36.7658 279 -37.5361 280 -37.0807 281 -37.0386 282 -37.3451 283 -37.4035 284 -37.4742 285 -37.3431 286 -37.5809 287 -37.8888 288 -38.0980 289 -37.9766 290 -38.2220 291 -36.4896 292 -36.5098 293 -36.6644 294 -37.1322 295 -36.9388 296 -36.9815 297 -37.7435 298 -37.4712 299 -37.5290 300 -37.8468 301 -37.3339 302 -37.8582 303 -37.6876 304 -37.2813 305 -38.0233 306 -37.9812 307 -38.0235 308 -37.4815 309 -37.3080 310 -37.5120 311 -36.8676 312 -38.4611 313 -37.6402 314 -38.1678 315 -38.4190 316 -37.9489 317 -38.3742 318 -38.2474 319 -36.7457 320 -36.4805 321 -36.5136 322 -37.5610 323 -37.2834 324 -37.7414 325 -37.4286 326 -37.4823 327 -37.2023 328 -37.4637 329 -37.0186 330 -37.2501 331 -37.5614 332 -37.1863 333 -37.6539 334 -37.8515 335 -37.8421 336 -38.0264 337 -37.8873 338 -38.1003 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2220.12799 n-local -3899.68632 -3917.34185 -3927.93494 2.61711 11.51065 1.10940 augment 807.67386 805.06226 807.71119 3.88053 2.93434 1.42650 Kinetic 30956.55652 30626.98550 30990.57221 191.18132 126.69282 -81.22731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 60.9162534 55.0473766 144.1391573 7.5166495 16.3042144 -16.5659301 in kB 15.9065726 14.3740799 37.6379019 1.9627624 4.2573887 -4.3257284 external PRESSURE = 22.6395181 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of 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8.91217 0.314431 0.164067 0.031486 14.94871 0.43484 9.72328 0.223787 0.257314 0.441971 14.40893 2.00154 5.76777 0.001365 -0.065780 0.077798 16.12112 0.54396 4.95028 -0.038256 0.109496 0.288353 0.75338 15.62238 2.73617 -0.120895 -0.004135 0.135259 1.42631 13.73016 7.35610 -0.093154 0.083153 -0.229716 2.23889 13.69384 3.13846 -0.136701 -0.119176 -0.191487 1.06726 8.39322 5.50336 -0.125977 0.113409 0.098978 2.07914 10.29865 6.64308 0.003227 0.069897 0.075829 2.89144 12.09256 2.81448 0.173828 -0.073704 0.068408 1.74855 10.30027 1.72133 0.045541 0.038549 -0.019864 14.27684 8.33141 4.42861 -0.014761 0.097060 0.093111 16.65776 8.13319 4.70527 0.016581 0.191397 0.059828 17.17532 8.36378 0.49126 -0.050295 0.020861 0.140134 14.74881 8.83654 0.21885 -0.048819 -0.028065 0.009148 13.00734 11.81671 5.83913 -0.063046 0.059758 -0.060252 13.71400 9.91884 4.50324 -0.107584 -0.011377 0.207932 11.31911 11.23311 1.16068 0.043922 0.075881 0.120545 1.44169 6.53627 3.69599 0.015787 -0.136648 0.054907 17.98815 6.25652 3.39903 0.099963 0.119989 0.119568 0.19018 7.24393 4.72013 -0.129213 -0.131001 0.136051 1.04327 8.97736 0.89993 -0.086020 -0.171562 0.000128 0.57164 7.31472 0.74350 0.006293 -0.039484 0.186106 2.09975 7.73901 1.54016 0.069233 -0.074750 0.159638 9.80696 -0.00618 6.31433 -0.158715 -0.231533 0.503403 10.98258 16.26812 5.96348 0.288007 0.044583 0.009822 9.56263 16.15697 1.94230 -0.161532 0.378945 -0.072936 8.53304 -0.05457 2.14636 0.480204 0.480327 0.835639 6.80166 4.30835 8.68347 -0.088782 0.054679 -0.412499 6.53379 3.38831 6.43982 0.140762 -0.300388 -0.181731 10.49190 1.64927 6.72636 -0.272965 0.151842 0.247388 10.82016 3.06026 8.76321 0.042535 -0.163278 -0.199260 12.20264 4.53843 12.89900 -0.156462 0.109755 -0.013887 7.48675 6.22553 13.21002 0.188222 -0.041264 0.337922 11.52276 5.97718 14.81068 0.201901 0.103228 0.220173 7.91661 9.99415 11.60823 0.040300 0.087798 0.026485 7.68736 7.97055 12.89068 0.214809 0.027726 -0.189393 10.42347 9.45435 15.84468 -0.027115 0.081431 0.024059 10.23113 11.71548 14.82789 -0.052504 -0.048491 -0.056440 6.78010 14.17649 8.67077 0.003375 -0.090061 -0.112991 8.84991 13.65877 9.89292 0.131643 0.074721 -0.033315 6.57602 11.42438 12.79257 0.020701 0.042996 0.083168 4.53328 11.78981 11.44271 -0.024522 -0.013807 0.096631 4.31231 17.86146 9.42097 0.047584 -0.175492 -0.113983 4.98503 15.61164 8.44022 -0.175689 -0.034497 0.003826 2.61181 13.59902 11.47368 0.160735 0.020871 -0.149554 11.32701 12.11746 12.08289 -0.054879 0.012682 -0.038575 10.62528 13.17207 10.84776 -0.004544 0.031742 -0.018040 10.44173 11.40029 10.72678 -0.078089 0.024486 -0.015508 8.35646 13.54882 13.86820 0.001758 0.048876 -0.006714 9.29521 14.46049 12.65526 -0.025451 0.036616 -0.010711 10.13518 13.47932 13.87104 -0.000017 0.084505 -0.034643 2.95956 1.85260 16.28553 -0.801002 -0.424258 -0.486705 3.27441 1.30745 13.85761 -0.762314 -0.486925 0.632872 17.90881 17.41942 13.64192 -0.026801 -0.244766 -0.241050 17.75127 -0.52383 16.13883 0.225370 -0.804023 -0.427210 14.13417 3.70178 1.24633 -0.102698 -0.193730 0.215146 15.83950 1.96763 1.40051 -0.038556 0.132612 -0.382541 0.15903 4.44663 17.43126 -0.279527 -0.074752 0.146840 16.65442 6.00915 16.98837 0.285320 -0.342489 0.379349 17.62937 1.56342 8.51709 0.395887 0.342867 0.422348 14.54414 5.82206 18.28690 -0.023862 -0.246400 -0.009574 16.98301 4.18736 9.07731 0.079272 0.758791 1.267172 0.53963 1.35237 6.06439 1.427111 -1.351679 -0.703417 16.98474 4.53476 2.70026 -0.047322 -0.029069 0.162341 5.92662 17.45053 0.03806 0.000837 -0.358269 -0.175880 1.93126 12.30537 17.69567 0.231501 -0.014907 -0.139394 1.44123 16.44624 15.73900 0.340010 -0.290609 -0.184193 14.40255 11.68229 7.45914 0.172636 0.440313 0.059173 14.13470 16.19211 8.64631 0.220167 -1.632912 -0.837534 15.04606 16.58584 3.30310 0.042103 -0.178534 0.340037 12.11790 7.32804 5.67294 -0.320634 -0.395682 0.416327 6.37893 10.19565 6.28272 0.804449 0.013603 -0.172898 10.42307 12.40077 6.44614 -0.653776 -0.640385 -0.164443 3.17839 3.08098 8.45747 0.580697 0.174358 0.559542 6.45753 0.60800 10.61612 0.309102 -0.040521 -0.212900 4.61376 2.65293 14.57104 0.211865 -0.148570 0.516287 13.28724 1.53670 13.54787 0.138188 0.035636 -0.205997 0.77979 -0.01787 17.57237 -0.336998 1.188443 0.855080 17.59105 4.96334 14.03641 0.137508 0.070189 0.007607 9.16210 1.39155 0.07562 -3.057149 -1.116464 2.149035 12.03627 4.49905 16.61574 -0.728915 -1.553865 0.281674 15.07354 -0.24762 17.53767 0.111945 -0.230601 0.089795 18.06458 9.26576 16.12508 -0.043234 -0.048846 0.048867 13.69021 5.11998 14.31513 -0.006306 0.140008 -0.102008 16.37180 7.33193 11.21137 -0.475258 -0.382862 1.208369 17.47858 17.74385 4.05189 0.293629 -0.540776 0.642262 17.90027 15.81682 8.27754 0.140966 -0.116735 0.183975 2.74372 12.54753 5.49603 0.185064 -0.141961 -0.015583 13.05958 9.35455 2.02826 -0.182794 -0.011698 0.144538 12.10717 14.54025 5.73247 -0.430061 -0.221428 -0.650264 10.08912 14.08205 1.56813 0.376337 -0.031235 0.395895 11.51942 4.09143 10.09691 -0.399425 0.203009 0.173431 7.04788 5.24583 10.60609 0.727782 -0.237531 0.163217 9.38239 7.31892 14.94127 0.014953 0.029039 0.211311 4.33402 13.29687 9.34002 -0.103145 0.179331 0.170074 2.86353 0.96002 11.55047 0.316304 -0.561609 -0.240874 1.14302 15.34776 13.23491 0.537413 0.474543 -0.310525 1.25158 14.27180 16.52124 -0.266612 -0.162743 -0.108137 17.72490 2.34262 7.86908 0.347114 0.513615 -0.527707 8.24242 11.65779 5.90907 -0.088581 -0.363911 0.259204 14.39171 13.83506 8.50137 -0.147194 0.004514 -0.128744 0.41606 3.51140 15.50677 -0.253071 0.198296 -0.038977 5.06662 1.77278 9.05971 0.360224 -0.097008 0.274737 14.88420 5.93308 12.46250 -0.088109 0.280629 0.147569 10.13376 3.17423 17.16992 -0.388127 0.036599 -0.117791 11.04422 14.78212 3.63419 -0.338134 0.060905 0.107481 17.47289 17.12776 6.35549 0.525001 -0.743005 0.065512 2.07672 17.49992 12.78737 -0.357802 0.420564 -0.050385 9.13817 4.31223 10.01555 -0.056638 0.316066 0.164556 12.17306 12.66533 14.48317 0.025898 0.114894 0.032494 13.52208 12.69992 16.20012 0.049175 0.118097 0.045113 13.37668 14.43278 14.90020 0.146981 0.168719 -0.035421 15.35733 10.29192 13.47881 -0.044770 0.064377 0.060886 14.15947 10.40079 15.31315 0.018205 0.110355 0.138528 13.17456 10.50477 13.43268 -0.104064 0.010085 0.192526 3.49052 17.28842 3.33934 -0.147735 -0.234683 0.225374 4.26613 15.32949 2.92499 -0.202650 -0.355932 0.516194 3.18061 15.77340 4.85212 -0.005016 -0.080323 0.125179 6.77272 16.69449 2.82018 -0.045314 -0.053393 -0.149348 5.52311 0.08625 3.36938 -0.177182 -0.327461 0.022898 7.13399 17.84367 4.70285 -0.073250 -0.326427 -0.296064 4.32795 8.61659 18.20130 -0.305874 0.058015 -0.179177 5.84161 7.46503 0.93856 0.225517 -0.128767 0.000455 6.45534 8.88269 -0.50765 0.062218 0.221496 -0.184889 4.40999 8.54451 15.36832 0.068870 -0.015299 -0.067072 6.57901 8.61790 15.46441 -0.146757 -0.224249 -0.082412 5.63389 6.97411 14.41420 -0.177746 -0.091554 -0.101029 14.03506 3.71686 6.68373 0.031637 0.345672 -0.156400 12.15035 2.73271 6.45851 0.601444 0.095275 0.616089 12.33642 4.42090 7.76731 -0.167477 -0.136311 0.355287 11.81012 0.39471 7.91850 0.104955 -0.017463 -0.392994 12.95748 0.07810 9.71291 0.242386 0.069944 0.125117 11.28536 1.36512 9.79257 0.189398 0.477584 0.006906 6.20171 1.69578 4.96834 -0.049238 0.199935 -0.280451 6.86062 3.53691 4.19439 0.349508 0.356545 0.216851 7.43660 1.78070 3.06447 0.241037 0.282455 -0.224168 8.95534 3.98013 2.76982 0.270586 0.182374 -0.545102 8.60488 5.09379 4.57532 0.582729 -0.900761 0.164732 11.09935 1.24536 5.28224 0.166800 -0.112762 -0.055486 1.86383 3.44282 18.05254 0.032051 0.706753 -0.241511 2.01743 2.44264 1.72417 -0.799477 -0.284392 -0.323300 2.39704 1.40823 -0.03470 -0.496029 -0.676241 -0.000729 17.75809 1.88955 2.20004 1.120464 -0.316089 -0.568032 17.23719 -0.08075 0.57296 0.066504 0.573917 0.219627 0.91214 0.09583 1.45936 -0.305969 -0.502583 -0.177312 ----------------------------------------------------------------------------------- total drift: -0.026766 0.102777 0.015674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3528.7465337641 eV energy without entropy= -3528.7907186660 energy(sigma->0) = -3528.76126206 d Force = 0.1341001E-01[ 0.295E-03, 0.265E-01] d Energy = 0.1333893E-01 0.711E-04 d Force = 0.5526578E+02[ 0.552E+02, 0.553E+02] d Ewald = 0.5526579E+02-0.988E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3097775E+00 (-0.7089865E+02) number of electron 1801.9999973 magnetization augmentation part 100.7961127 magnetization free energy = -0.352905631423E+04 energy without entropy= -0.352910720095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1645581E+01 (-0.1988574E+01) number of electron 1801.9999972 magnetization augmentation part 100.8642808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 0.8100 free energy = -0.353070189530E+04 energy without entropy= -0.353075866448E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9168003E-01 (-0.4741356E-01) number of electron 1801.9999972 magnetization augmentation part 100.8130787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 1.1458 1.4763 free energy = -0.353061021527E+04 energy without entropy= -0.353066595335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3030504E-01 (-0.2908751E-01) number of electron 1801.9999972 magnetization augmentation part 100.7739297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 2.1162 0.8752 0.8752 free energy = -0.353057991023E+04 energy without entropy= -0.353063320786E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 5) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.3246630E-02 (-0.1154528E-01) number of electron 1801.9999973 magnetization augmentation part 100.7975014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.2411 0.7984 0.7984 0.7203 free energy = -0.353058315686E+04 energy without entropy= -0.353064366862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 6) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2532157E-02 (-0.5281870E-02) number of electron 1801.9999972 magnetization augmentation part 100.7823525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1170 2.3425 0.9985 0.9985 0.8646 0.3809 free energy = -0.353058062470E+04 energy without entropy= -0.353063240010E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 7) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1249142E-02 (-0.1673518E-02) number of electron 1801.9999972 magnetization augmentation part 100.7900188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 2.3713 1.1353 1.1353 0.8283 0.8283 0.3596 free energy = -0.353057937556E+04 energy without entropy= -0.353063509045E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1352567E-03 (-0.2402560E-03) number of electron 1801.9999972 magnetization augmentation part 100.7904694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 2.4095 1.2632 1.2632 0.9985 0.9985 0.7575 0.3592 free energy = -0.353057924030E+04 energy without entropy= -0.353063405601E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.3769116E-04 (-0.5817383E-04) number of electron 1801.9999972 magnetization augmentation part 100.7916768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 2.4521 1.5412 1.1414 1.1414 0.8712 0.8712 0.7595 0.3594 free energy = -0.353057920261E+04 energy without entropy= -0.353063397210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 10) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1584337E-04 (-0.2456241E-04) number of electron 1801.9999972 magnetization augmentation part 100.7912044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 2.5413 1.7694 1.0050 1.0050 1.1105 0.8721 0.8721 0.7005 0.3592 free energy = -0.353057921845E+04 energy without entropy= -0.353063382310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 11) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.5632290E-05 (-0.5087606E-05) number of electron 1801.9999972 magnetization augmentation part 100.7912044 magnetization free energy = -0.353057921282E+04 energy without entropy= -0.353063394352E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4847 2 -54.3902 3 -54.5330 4 -54.0113 5 -55.5869 6 -54.2446 7 -56.4551 8 -56.5051 9 -55.0733 10 -53.4982 11 -53.5650 12 -53.4106 13 -53.4151 14 -53.6081 15 -54.0840 16 -54.0594 17 -53.6192 18 -53.7573 19 -53.9791 20 -54.0046 21 -55.4270 22 -56.4116 23 -54.8515 24 -55.0688 25 -54.8554 26 -55.0490 27 -55.0683 28 -53.2013 29 -53.0592 30 -57.2745 31 -57.5256 32 -55.5923 33 -54.3265 34 -54.4955 35 -54.1283 36 -54.3168 37 -55.0258 38 -56.3946 39 -54.8756 40 -54.3843 41 -54.1504 42 -54.2829 43 -54.0516 44 -55.4161 45 -60.6033 46 -60.5749 47 -54.7298 48 -54.7216 49 -54.7364 50 -54.6327 51 -56.1083 52 -54.3780 53 -57.2166 54 -56.9861 55 -55.3574 56 -53.7085 57 -53.7421 58 -53.6854 59 -53.6258 60 -54.0053 61 -54.3717 62 -55.5113 63 -55.2869 64 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 29741.74889 -6147.97391 5365.72176 -583.83931 -1062.12277 -836.38437 Hartree 57658.95865 19105.51829 33394.55300 974.82406 -703.45681 -1257.60165 E(xc) -7466.23844 -7448.57228 -7462.50503 -9.34342 -3.08846 3.82271 Local ************-35332.44285-61402.66112 -576.11868 1650.32731 2155.38791 n-local -3900.52176 -3919.56609 -3929.07789 3.23402 11.26909 0.03256 augment 807.97022 805.24422 807.68184 3.77675 2.67738 1.62722 Kinetic 30954.23399 30625.03989 30991.88916 193.09991 120.52047 -76.68893 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 56.4425842 59.6186360 137.9731005 5.6333263 16.1262063 -9.8045441 in kB 14.7383992 15.5677362 36.0278089 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-0.025564 0.193304 5.92372 17.45177 0.01970 0.205307 0.000804 0.005088 1.93564 12.29229 17.68183 0.289315 -0.043030 -0.093274 1.45175 16.43103 15.73855 -0.396103 1.226969 -1.230480 14.42297 11.67349 7.46456 0.136136 0.384251 0.109150 14.10116 16.18581 8.63779 0.047230 -0.697915 -0.191930 15.03812 16.57649 3.30639 -0.097763 0.186153 0.262686 12.11535 7.31916 5.68321 -0.313164 -0.452686 0.258167 6.36889 10.18540 6.27618 0.157693 -0.092155 -0.100705 10.39852 12.40578 6.47014 -0.008846 -0.071142 0.023934 3.18766 3.08962 8.45453 -0.029833 0.227676 -0.086349 6.47464 0.62218 10.59365 0.070981 0.344224 -0.389493 4.62841 2.65204 14.56143 -0.024077 -0.077527 0.402797 13.29464 1.53726 13.54308 0.219372 0.089960 -0.206061 0.74098 0.02001 17.57649 -0.110667 0.365433 -0.023789 17.61265 4.96002 14.02617 0.145769 -0.383956 0.405763 9.12390 1.39099 0.09077 1.154442 0.822534 -1.296618 12.03964 4.49624 16.58887 -0.760608 -1.581592 0.321517 15.06353 -0.26013 17.53499 -0.049397 -0.110689 -0.008695 18.06676 9.25367 16.12648 0.030079 -0.048214 0.063411 13.67969 5.13168 14.30944 -0.027611 0.127760 -0.107914 16.38487 7.32791 11.21748 -0.162012 -0.190737 0.483902 17.48731 17.74361 4.06510 0.029640 0.070910 -0.030279 17.90906 15.80953 8.28554 0.165132 -0.029952 -0.027151 2.74756 12.55634 5.49190 0.272236 -0.076660 0.094559 13.04493 9.33948 2.03679 -0.153228 0.110413 0.264167 12.10025 14.54122 5.72622 -0.268480 -0.086076 -0.234663 10.09379 14.08855 1.55705 0.368378 -0.061100 0.381353 11.49598 4.11048 10.11323 1.341049 -0.197875 -0.845787 7.02985 5.25485 10.62439 0.574295 -0.232350 0.079816 9.38051 7.32905 14.94772 0.025875 -0.002366 0.204254 4.33446 13.28643 9.33283 -0.042086 0.131247 0.174890 2.87746 0.93571 11.51998 0.471455 3.183078 -0.797870 1.14732 15.34553 13.23456 0.244948 0.267163 -0.107290 1.24747 14.26393 16.52278 -0.142831 0.078991 -0.101628 17.76318 2.36874 7.87404 0.307312 0.519128 -0.455982 8.23343 11.65183 5.92739 -0.255721 -0.250045 0.210901 14.38190 13.83331 8.50660 -0.124690 0.063360 -0.164968 0.40840 3.52640 15.53162 -0.068474 -0.170547 -0.035724 5.07972 1.78233 9.04525 0.181226 0.080030 0.152583 14.87198 5.94901 12.45724 -0.054128 0.264678 0.135055 10.13204 3.18158 17.17018 0.196733 -0.113494 -0.234529 11.02950 14.78228 3.63562 -0.241323 -0.054838 0.106145 17.48521 17.12207 6.36449 0.216173 -0.240620 0.102319 2.05661 17.50542 12.75297 -0.498307 0.332900 0.047726 9.12194 4.32809 10.02224 -0.040544 0.320220 0.103507 12.17298 12.67911 14.48777 0.133008 0.148538 0.058100 13.52893 12.71207 16.20269 0.041955 0.112407 -0.020196 13.39004 14.44336 14.89967 0.120351 0.113469 -0.040868 15.35053 10.29340 13.48309 -0.061106 0.056811 0.068390 14.15495 10.40705 15.31827 0.004111 0.185319 0.047392 13.16583 10.51447 13.43748 -0.011911 0.059446 0.218107 3.46444 17.25890 3.34634 -0.160152 -0.087162 0.225914 4.23217 15.29650 2.95541 -0.170126 -0.320488 0.518963 3.16483 15.76910 4.88349 -0.068403 -0.068705 0.250646 6.76284 16.68206 2.83214 -0.070261 -0.096427 -0.418794 5.50013 0.07571 3.36244 -0.095183 -0.354652 0.134741 7.12591 17.81740 4.68784 0.029218 0.059795 -0.035353 4.32232 8.62149 18.19426 -0.159444 0.003205 -0.183796 5.86411 7.48165 0.92044 0.106515 -0.139555 -0.039372 6.45379 8.90223 -0.52762 -0.089311 0.202366 -0.205229 4.41374 8.55279 15.35433 0.218692 -0.092633 -0.044977 6.59090 8.61608 15.44992 -0.304055 -0.352960 -0.105019 5.62769 6.97496 14.40205 -0.145130 -0.105244 -0.120868 14.04343 3.70988 6.68673 -0.142283 0.298706 -0.197118 12.15920 2.71929 6.47884 0.098178 -0.193951 0.033930 12.34091 4.39910 7.78349 -0.199711 -0.145638 0.248867 11.83389 0.40113 7.91750 0.067147 -0.061814 -0.493301 12.97769 0.08334 9.71273 0.311192 -0.026625 0.133386 11.32098 1.37821 9.78774 0.013215 0.563945 0.044599 6.19876 1.69095 4.95956 -0.222650 -0.096277 -0.197108 6.87111 3.52540 4.21573 0.448580 0.342522 0.077954 7.43629 1.77822 3.05845 0.306309 0.311735 -0.138727 9.01207 4.00165 2.80377 -0.419510 0.341180 -1.630806 8.62592 5.06937 4.61409 -0.263258 0.225724 0.405089 11.10076 1.22923 5.31319 0.180877 -0.183008 -0.231104 1.85312 3.45061 18.08146 -0.016996 0.184941 -0.287178 2.01313 2.43079 1.72831 -0.667716 -0.531186 -0.358033 2.35903 1.38581 -0.04961 -0.137173 -0.322358 0.088064 17.79731 1.88458 2.13387 1.275247 -0.232829 -0.599527 17.21405 -0.08378 0.56486 0.478850 0.738249 0.267914 0.91651 0.04847 1.43967 -0.525686 -0.198911 -0.253983 ----------------------------------------------------------------------------------- total drift: -0.079760 0.114237 0.002418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3530.5792128226 eV energy without entropy= -3530.6339435178 energy(sigma->0) = -3530.59745639 d Force = 0.1860969E+01[ 0.424E+00, 0.330E+01] d Energy = 0.1832679E+01 0.283E-01 d Force = 0.5659313E+03[ 0.557E+03, 0.575E+03] d Ewald = 0.5658961E+03 0.351E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.832679 1 .order -1.860969 -3.297464 -0.424475 (g-gl).g = 0.929E+01 g.g = 0.983E+01 gl.gl = 0.103E+02 g(Force) = 0.983E+01 g(Stress)= 0.000E+00 ortho = 0.964E-02 gamma = 0.89990 trial = 0.33518 opt step = 0.38835 (harmonic = 0.38471) maximal distance =0.06572202 next E = -3530.612762 (d E = -1.86623) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3516372E-02 (-0.1783735E+01) number of electron 1801.9999986 magnetization augmentation part 100.7957063 magnetization free energy = -0.353057570208E+04 energy without entropy= -0.353062978066E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.3896762E-01 (-0.4743049E-01) number of electron 1801.9999985 magnetization augmentation part 100.7981478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 0.8540 free energy = -0.353061466971E+04 energy without entropy= -0.353067154864E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1968647E-02 (-0.1196748E-02) number of electron 1801.9999986 magnetization augmentation part 100.7976400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 1.1364 1.5300 free energy = -0.353061270106E+04 energy without entropy= -0.353066881955E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3146163E-03 (-0.8758070E-03) number of electron 1801.9999985 magnetization augmentation part 100.7925912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 2.0519 1.0049 0.5518 free energy = -0.353061238644E+04 energy without entropy= -0.353066811656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 5) --------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1304388E-03 (-0.7694165E-03) number of electron 1801.9999986 magnetization augmentation part 100.7997714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.2630 0.8254 0.8254 0.3689 free energy = -0.353061225600E+04 energy without entropy= -0.353066973822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 6) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.2072113E-03 (-0.1553958E-03) number of electron 1801.9999985 magnetization augmentation part 100.7974635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 2.3439 0.9886 0.9886 0.8224 0.3596 free energy = -0.353061204879E+04 energy without entropy= -0.353066784553E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 7) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1578221E-04 (-0.4076046E-04) number of electron 1801.9999985 magnetization augmentation part 100.7968314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 2.3728 1.1094 1.1094 0.7512 0.7512 0.3602 free energy = -0.353061203301E+04 energy without entropy= -0.353066857169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 8) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) : 0.2188273E-05 (-0.6052486E-05) number of electron 1801.9999985 magnetization augmentation part 100.7968314 magnetization free energy = -0.353061203082E+04 energy without entropy= -0.353066789302E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5090 2 -54.4119 3 -54.5511 4 -54.0425 5 -55.6066 6 -54.2627 7 -56.4650 8 -56.5122 9 -55.0689 10 -53.4985 11 -53.5650 12 -53.4080 13 -53.4126 14 -53.6010 15 -54.0860 16 -54.0637 17 -53.6227 18 -53.7608 19 -53.9807 20 -54.0093 21 -55.4301 22 -56.4108 23 -54.8453 24 -55.0639 25 -54.8500 26 -55.0427 27 -55.0634 28 -53.2058 29 -53.0655 30 -57.2751 31 -57.5188 32 -55.5870 33 -54.3246 34 -54.4922 35 -54.1232 36 -54.3129 37 -55.0207 38 -56.3924 39 -54.8710 40 -54.3811 41 -54.1490 42 -54.2795 43 -54.0490 44 -55.4126 45 -60.6005 46 -60.5716 47 -54.7259 48 -54.7177 49 -54.7323 50 -54.6297 51 -56.1083 52 -54.3735 53 -57.2156 54 -56.9902 55 -55.3575 56 -53.7125 57 -53.7510 58 -53.6919 59 -53.6306 60 -54.0082 61 -54.3782 62 -55.5091 63 -55.2830 64 -55.1749 65 -54.9162 66 -55.3580 67 -56.3926 68 -56.5500 69 -54.9261 70 -54.9459 71 -54.9742 72 -55.2092 73 -54.9710 74 -52.7178 75 -53.7013 76 -57.3509 77 -57.1977 78 -55.4297 79 -54.1867 80 -54.1922 81 -53.9853 82 -54.1176 83 -54.7226 84 -55.7123 85 -54.5798 86 -54.0752 87 -53.8680 88 -54.1591 89 -53.9675 90 -55.2535 91 -60.0713 92 -60.1315 93 -54.6945 94 -54.6196 95 -54.6911 96 -54.5380 97 -56.3423 98 -54.6099 99 -57.0532 100 -56.9436 101 -55.8664 102 -54.3925 103 -54.3935 104 -54.4476 105 -54.3310 106 -54.4522 107 -54.7436 108 -54.5859 109 -54.3181 110 -54.3084 111 -54.4182 112 -54.5965 113 -56.0108 114 -56.0118 115 -54.4364 116 -54.4608 117 -54.3017 118 -54.5803 119 -54.8735 120 -53.7398 121 -53.6956 122 -56.6867 123 -56.1117 124 -55.8019 125 -54.4574 126 -54.5905 127 -54.9060 128 -54.8061 129 -55.5119 130 -56.7238 131 -55.1419 132 -54.4641 133 -54.3868 134 -54.3486 135 -54.2473 136 -55.7248 137 -60.3816 138 -60.4397 139 -55.2173 140 -54.9098 141 -54.7235 142 -55.0153 143 -56.4435 144 -54.7263 145 -57.2635 146 -57.4658 147 -55.9031 148 -54.3055 149 -54.2384 150 -54.4337 151 -54.3060 152 -54.4783 153 -54.6236 154 -54.2787 155 -54.0982 156 -54.2002 157 -54.0560 158 -54.1415 159 -55.6964 160 -56.2017 161 -54.7852 162 -54.7449 163 -54.8581 164 -54.9551 165 -54.6877 166 -53.7013 167 -53.5758 168 -57.0708 169 -56.8583 170 -55.0184 171 -53.6624 172 -53.7602 173 -53.8022 174 -53.8605 175 -54.3390 176 -55.9938 177 -54.6409 178 -54.1422 179 -53.9805 180 -54.1004 181 -53.9788 182 -55.3361 183 -60.1742 184 -60.2376 185 -54.8361 186 -54.7003 187 -54.6801 188 -54.6544 189 -56.0257 190 -54.5916 191 -56.9059 192 -57.0031 193 -55.5617 194 -54.1029 195 -54.0714 196 -54.2104 197 -54.0775 198 -54.2623 199 -54.4194 200 -54.5844 201 -54.4880 202 -54.7555 203 -54.3971 204 -54.5803 205 -56.1144 206 -56.5173 207 -54.7517 208 -54.8251 209 -55.1717 210 -55.3360 211 -54.9502 212 -53.0540 213 -53.4490 214 -57.4855 215 -57.1041 216 -55.4916 217 -53.9136 218 -54.3437 219 -54.0832 220 -54.3088 221 -55.1252 222 -55.6078 223 -54.5991 224 -54.2716 225 -54.1536 226 -53.5856 227 -53.7306 228 -55.3472 229 -58.9885 230 -59.6803 231 -54.8995 232 -54.7019 233 -54.5045 234 -54.7924 235 -56.1089 236 -54.4887 237 -57.1504 238 -57.1309 239 -55.5466 240 -54.0192 241 -53.9653 242 -54.0735 243 -54.0241 244 -54.0930 245 -54.3498 246 -54.2647 247 -54.1097 248 -54.1851 249 -54.1068 250 -54.1705 251 -55.4858 252 -56.1344 253 -54.6441 254 -54.6919 255 -54.9571 256 -55.1259 257 -54.9260 258 -53.4781 259 -53.5317 260 -57.4778 261 -57.3958 262 -56.1420 263 -54.9004 264 -55.1286 265 -54.7681 266 -55.3598 267 -56.8587 268 -56.7954 269 -54.7344 270 -53.9157 271 -53.9259 272 -54.0520 273 -53.9187 274 -54.1254 275 -59.2659 276 -60.1554 277 -37.6757 278 -37.1136 279 -37.6826 280 -36.9686 281 -37.0771 282 -37.3066 283 -37.1121 284 -37.4054 285 -37.2601 286 -37.6475 287 -37.9136 288 -38.0720 289 -37.9563 290 -38.2003 291 -36.5263 292 -36.5769 293 -36.6481 294 -37.0728 295 -36.9234 296 -36.9003 297 -37.7597 298 -37.4863 299 -37.4795 300 -37.8818 301 -37.3606 302 -37.8949 303 -37.6787 304 -37.2750 305 -38.0155 306 -38.0279 307 -37.9859 308 -37.3057 309 -37.1588 310 -37.5307 311 -37.0289 312 -38.2266 313 -37.7500 314 -38.1473 315 -38.3817 316 -37.9775 317 -38.4030 318 -38.3959 319 -36.8019 320 -36.5574 321 -36.1661 322 -37.4730 323 -37.3046 324 -37.7335 325 -37.4702 326 -37.4592 327 -37.1475 328 -37.4888 329 -37.0594 330 -37.2531 331 -37.5521 332 -37.2016 333 -37.6281 334 -37.8970 335 -37.9911 336 -37.9365 337 -37.8993 338 -38.1175 339 -37.7410 340 -37.6441 341 -37.6213 342 -37.7351 343 -38.0459 344 -38.2581 345 -38.1252 346 -37.6832 347 -37.1922 348 -37.1795 349 -37.0253 350 -36.9636 351 -37.1425 352 -36.9949 353 -37.8732 354 -38.0502 355 -37.8306 356 -37.7935 357 -37.5037 358 -37.5377 359 -37.5973 360 -37.2592 361 -38.0650 362 -37.8837 363 -38.1996 364 -37.7749 365 -37.8883 366 -37.9053 367 -37.6552 368 -37.7223 369 -37.5689 370 -37.6664 371 -37.9964 372 -37.9570 373 -38.3936 374 -38.0184 375 -37.4183 376 -37.3332 377 -37.3737 378 -37.1289 379 -37.0045 380 -37.0701 381 -37.2565 382 -37.1348 383 -37.4675 384 -37.3027 385 -37.2599 386 -37.4542 387 -37.5924 388 -37.2203 389 -37.7081 390 -37.7965 391 -38.1439 392 -37.4527 393 -37.4644 394 -37.8620 395 -37.5925 396 -38.2932 397 -37.7696 398 -37.8834 399 -38.0460 400 -37.8724 401 -38.4131 402 -38.2465 403 -36.4859 404 -36.7399 405 -36.8843 406 -37.1678 407 -37.0868 408 -36.9024 409 -37.1988 410 -37.0559 411 -37.2128 412 -37.3525 413 -37.4047 414 -37.3940 415 -36.7936 416 -37.4907 417 -37.6438 418 -38.1077 419 -37.5860 420 -37.2869 421 -37.6816 422 -37.5328 423 -37.3739 424 -37.5905 425 -37.4109 426 -37.3741 427 -37.5816 428 -37.9919 429 -37.8066 430 -38.1059 431 -36.7384 432 -36.8212 433 -36.7606 434 -36.8796 435 -36.8665 436 -36.9804 437 -38.3392 438 -38.3099 439 -38.3439 440 -38.7591 441 -37.5070 442 -36.9720 443 -37.6764 444 -37.5077 445 -39.6430 446 -37.5196 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9.02106 4.00507 2.80915 -0.533547 0.369313 -1.823004 8.62925 5.06550 4.62024 -0.424993 0.436619 0.465037 11.10098 1.22667 5.31810 0.185586 -0.193481 -0.257074 1.85142 3.45184 18.08604 -0.024348 0.102823 -0.298553 2.01245 2.42892 1.72897 -0.648405 -0.571259 -0.365718 2.35300 1.38226 -0.05198 -0.078599 -0.262840 0.104587 17.80352 1.88379 2.12337 1.299504 -0.221247 -0.610081 17.21038 -0.08426 0.56357 0.536556 0.760941 0.278099 0.91721 0.04095 1.43655 -0.560395 -0.149750 -0.264375 ----------------------------------------------------------------------------------- total drift: -0.069270 0.149901 0.012222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3530.6120308216 eV energy without entropy= -3530.6678930244 energy(sigma->0) = -3530.63065156 d Force = 0.3295032E-01[-0.142E-02, 0.673E-01] d Energy = 0.3281800E-01 0.132E-03 d Force = 0.8813933E+02[ 0.879E+02, 0.884E+02] d Ewald = 0.8813924E+02 0.942E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.4946850E+00 (-0.5900867E+02) number of electron 1802.0000057 magnetization augmentation part 100.8662489 magnetization free energy = -0.353110671796E+04 energy without entropy= -0.353114411605E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.1393764E+01 (-0.1665098E+01) number of electron 1802.0000056 magnetization augmentation part 100.9208827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8053 0.8053 free energy = -0.353250048147E+04 energy without entropy= -0.353257189728E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.6716240E-01 (-0.4435762E-01) number of electron 1802.0000056 magnetization augmentation part 100.8716161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2335 1.2335 1.2335 free energy = -0.353243331907E+04 energy without entropy= -0.353248170481E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.9090104E-02 (-0.3718284E-01) number of electron 1802.0000057 magnetization augmentation part 100.8778654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 2.0165 1.0141 0.5530 free energy = -0.353242422897E+04 energy without entropy= -0.353249863626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 5) --------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) : 0.1729941E-01 (-0.2018943E-01) number of electron 1802.0000056 magnetization augmentation part 100.8495564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0981 2.2489 0.8194 0.8194 0.5047 free energy = -0.353240692955E+04 energy without entropy= -0.353246426441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 6) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2209306E-02 (-0.3616906E-02) number of electron 1802.0000057 magnetization augmentation part 100.8616408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 2.3245 0.9434 0.9434 0.7695 0.4370 free energy = -0.353240472025E+04 energy without entropy= -0.353245813293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 7) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.1085042E-02 (-0.1314139E-02) number of electron 1802.0000056 magnetization augmentation part 100.8573051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 2.3490 1.1036 1.1036 0.6936 0.6936 0.4229 free energy = -0.353240363521E+04 energy without entropy= -0.353245939313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3045788E-03 (-0.3010781E-03) number of electron 1802.0000056 magnetization augmentation part 100.8580341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1086 2.4084 1.2211 1.2211 0.9615 0.9615 0.5605 0.4264 free energy = -0.353240333063E+04 energy without entropy= -0.353245444056E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 9) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) : 0.2522966E-03 (-0.6336319E-04) number of electron 1802.0000057 magnetization augmentation part 100.8602233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 2.4866 1.6928 1.0883 1.0883 0.9001 0.9001 0.5463 0.4272 free energy = -0.353240307833E+04 energy without entropy= -0.353245378102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 10) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1619613E-03 (-0.5283637E-04) number of electron 1802.0000057 magnetization augmentation part 100.8601221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 2.5458 1.9348 1.0400 1.0400 0.9907 0.9907 0.9846 0.5479 0.4268 free energy = -0.353240291637E+04 energy without entropy= -0.353245184943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 11) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) : 0.1128200E-03 (-0.3037420E-04) number of electron 1802.0000057 magnetization augmentation part 100.8597256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 2.6325 2.1685 1.1066 1.1066 1.1225 1.1225 0.8138 0.8138 0.5469 0.4267 free energy = -0.353240280355E+04 energy without entropy= -0.353245060013E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 12) --------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.9735668E-04 (-0.1008449E-04) number of electron 1802.0000057 magnetization augmentation part 100.8597660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 3.3427 2.5973 1.6410 1.0461 1.0461 1.2381 0.8687 0.8687 0.8581 0.5471 0.4267 free energy = -0.353240270619E+04 energy without entropy= -0.353244934331E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.8634615E-04 (-0.1805604E-04) number of electron 1802.0000057 magnetization augmentation part 100.8599812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 4.6355 2.5934 1.7438 1.3196 1.0771 1.0771 0.8864 0.8864 0.8751 0.8751 0.4267 0.5469 free energy = -0.353240261985E+04 energy without entropy= -0.353244803108E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 14) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1040376E-04 (-0.3270784E-04) number of electron 1802.0000057 magnetization augmentation part 100.8599417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 4.9502 2.6048 1.7872 1.3134 1.0768 1.0768 0.8678 0.8678 0.8529 0.8529 0.5469 0.4267 0.4168 free energy = -0.353240263025E+04 energy without entropy= -0.353244758939E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 15) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.7416747E-05 (-0.8714295E-05) number of electron 1802.0000057 magnetization augmentation part 100.8599417 magnetization free energy = -0.353240263767E+04 energy without entropy= -0.353244760595E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5261 2 -54.4117 3 -54.5589 4 -54.1466 5 -55.6641 6 -54.2880 7 -56.5077 8 -56.5471 9 -55.1727 10 -53.6230 11 -53.6842 12 -53.5294 13 -53.5184 14 -53.7111 15 -54.1419 16 -54.0976 17 -53.6496 18 -53.7759 19 -53.9960 20 -54.0325 21 -55.4482 22 -56.4276 23 -54.8693 24 -55.0794 25 -54.8653 26 -55.0836 27 -55.0919 28 -53.2319 29 -53.1131 30 -57.2251 31 -57.5665 32 -55.6241 33 -54.3416 34 -54.4997 35 -54.1568 36 -54.3328 37 -55.0262 38 -56.3769 39 -54.8503 40 -54.3744 41 -54.1516 42 -54.2749 43 -54.0435 44 -55.3945 45 -60.6039 46 -60.5677 47 -54.6697 48 -54.6681 49 -54.6871 50 -54.5809 51 -56.0685 52 -54.3258 53 -57.2013 54 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9.71435 0.213647 -0.007966 0.063601 11.35634 1.39899 9.78363 -0.041178 0.497937 0.011509 6.19248 1.68423 4.94833 -0.349594 -0.330398 -0.164282 6.88776 3.51852 4.23778 0.546172 0.009814 -0.014226 7.44019 1.77997 3.05081 0.351318 0.297499 0.025035 9.06163 4.02807 2.81341 -0.690701 0.464415 -1.089023 8.64127 5.05078 4.65902 -0.709923 0.823434 0.512222 11.10464 1.21053 5.34069 0.173579 -0.270423 -0.317941 1.84209 3.45975 18.10637 -0.064808 -0.338845 -0.220248 2.00020 2.41135 1.72758 -0.146134 -0.521747 0.361021 2.32001 1.35992 -0.06313 0.136391 0.383050 0.324401 17.85379 1.87666 2.05963 1.373242 -0.044499 -0.700543 17.19808 -0.07667 0.56047 0.365841 0.541688 0.332072 0.91342 -0.00085 1.41648 -0.496273 -0.080491 -0.087112 ----------------------------------------------------------------------------------- total drift: -0.128501 0.124293 -0.017720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3532.4026376667 eV energy without entropy= -3532.4476059542 energy(sigma->0) = -3532.41762710 d Force = 0.1793173E+01[ 0.722E+00, 0.286E+01] d Energy = 0.1790607E+01 0.257E-02 d Force = 0.4919117E+03[ 0.485E+03, 0.499E+03] d Ewald = 0.4919442E+03-0.324E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.790607 1 .order -1.793173 -2.864263 -0.722083 (g-gl).g = 0.100E+02 g.g = 0.104E+02 gl.gl = 0.983E+01 g(Force) = 0.104E+02 g(Stress)= 0.000E+00 ortho =-0.268E-01 gamma = 1.02053 trial = 0.27603 opt step = 0.36908 (harmonic = 0.36908) maximal distance =0.07694986 next E = -3532.526903 (d E = -1.91487) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.1471906E-01 (-0.6718341E+01) number of electron 1802.0000044 magnetization augmentation part 100.8842097 magnetization free energy = -0.353238791119E+04 energy without entropy= -0.353242339318E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1476998E+00 (-0.1767072E+00) number of electron 1802.0000044 magnetization augmentation part 100.8942356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 0.8427 free energy = -0.353253561103E+04 energy without entropy= -0.353258303065E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.7131148E-02 (-0.4973797E-02) number of electron 1802.0000044 magnetization augmentation part 100.8834988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 1.2004 1.2004 free energy = -0.353252847988E+04 energy without entropy= -0.353256477439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.4962379E-03 (-0.5250428E-02) number of electron 1802.0000044 magnetization augmentation part 100.8946612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 2.0327 1.0223 0.4679 free energy = -0.353252897612E+04 energy without entropy= -0.353258281520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.3265038E-02 (-0.3311374E-02) number of electron 1802.0000044 magnetization augmentation part 100.8840902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 2.2872 0.8397 0.8397 0.4376 free energy = -0.353252571108E+04 energy without entropy= -0.353256665448E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 6) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.1141635E-03 (-0.3164601E-03) number of electron 1802.0000044 magnetization augmentation part 100.8857366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 2.3392 0.9973 0.9973 0.7928 0.4285 free energy = -0.353252559692E+04 energy without entropy= -0.353256597203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.7351680E-04 (-0.1311330E-03) number of electron 1802.0000044 magnetization augmentation part 100.8846564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 2.3682 1.1347 1.1347 0.4311 0.6744 0.6744 free energy = -0.353252552340E+04 energy without entropy= -0.353256788002E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 8) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2766633E-04 (-0.3152231E-04) number of electron 1802.0000044 magnetization augmentation part 100.8849445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 2.4215 1.1760 1.1760 0.9590 0.9590 0.4334 0.5139 free energy = -0.353252549573E+04 energy without entropy= -0.353256629564E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 9) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1516548E-04 (-0.6243828E-05) number of electron 1802.0000044 magnetization augmentation part 100.8849838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.4979 1.5667 1.0818 1.0818 0.9986 0.8911 0.4312 0.5096 free energy = -0.353252548057E+04 energy without entropy= -0.353256641660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 10) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.9105715E-06 (-0.4930563E-05) number of electron 1802.0000044 magnetization augmentation part 100.8849838 magnetization free energy = -0.353252547966E+04 energy without entropy= -0.353256648000E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5293 2 -54.4103 3 -54.5602 4 -54.1755 5 -55.6821 6 -54.2957 7 -56.5231 8 -56.5583 9 -55.2080 10 -53.6633 11 -53.7241 12 -53.5703 13 -53.5534 14 -53.7482 15 -54.1608 16 -54.1080 17 -53.6577 18 -53.7797 19 -54.0001 20 -54.0388 21 -55.4529 22 -56.4316 23 -54.8761 24 -55.0832 25 -54.8687 26 -55.0952 27 -55.0999 28 -53.2413 29 -53.1293 30 -57.2096 31 -57.5807 32 -55.6357 33 -54.3468 34 -54.5017 35 -54.1675 36 -54.3390 37 -55.0276 38 -56.3715 39 -54.8435 40 -54.3723 41 -54.1528 42 -54.2734 43 -54.0419 44 -55.3887 45 -60.6048 46 -60.5665 47 -54.6522 48 -54.6534 49 -54.6738 50 -54.5666 51 -56.0576 52 -54.3119 53 -57.1977 54 -57.0314 55 -55.3254 56 -53.6746 57 -53.7419 58 -53.6982 59 -53.6091 60 -53.9717 61 -54.3661 62 -55.3940 63 -55.1636 64 -55.0456 65 -54.7967 66 -55.2121 67 -56.2959 68 -56.4982 69 -54.8641 70 -54.8853 71 -54.9383 72 -55.1593 73 -54.9121 74 -52.6896 75 -53.6567 76 -57.3595 77 -57.1736 78 -55.4147 79 -54.1731 80 -54.1567 81 -53.9787 82 -54.0898 83 -54.6877 84 -55.6913 85 -54.5641 86 -54.0844 87 -53.8791 88 -54.1511 89 -53.9514 90 -55.2409 91 -60.0539 92 -60.1475 93 -54.5844 94 -54.5152 95 -54.5998 96 -54.4469 97 -56.2384 98 -54.5280 99 -57.0317 100 -56.8990 101 -55.8109 102 -54.3257 103 -54.3392 104 -54.3988 105 -54.2964 106 -54.4110 107 -54.7150 108 -54.5557 109 -54.2806 110 -54.2801 111 -54.3951 112 -54.5624 113 -55.9776 114 -55.9346 115 -54.3624 116 -54.3756 117 -54.2384 118 -54.4785 119 -54.7812 120 -53.7106 121 -53.6782 122 -56.6031 123 -55.9453 124 -55.7722 125 -54.4332 126 -54.5459 127 -54.8562 128 -54.7824 129 -55.4794 130 -56.6973 131 -55.0981 132 -54.4425 133 -54.3737 134 -54.3083 135 -54.1905 136 -55.6692 137 -60.3731 138 -60.4426 139 -55.1540 140 -54.8497 141 -54.6612 142 -54.9612 143 -56.3960 144 -54.6706 145 -57.1759 146 -57.5335 147 -55.8832 148 -54.2863 149 -54.2258 150 -54.4357 151 -54.3010 152 -54.4675 153 -54.6137 154 -54.2869 155 -54.1142 156 -54.2142 157 -54.0665 158 -54.1448 159 -55.7009 160 -56.1898 161 -54.7714 162 -54.7396 163 -54.8300 164 -54.9247 165 -54.6646 166 -53.6870 167 -53.5653 168 -57.1312 169 -56.8535 170 -54.9651 171 -53.6347 172 -53.7203 173 -53.7501 174 -53.8197 175 -54.2926 176 -55.9213 177 -54.6254 178 -54.1506 179 -53.9771 180 -54.0881 181 -53.9680 182 -55.3226 183 -60.1062 184 -60.1669 185 -54.8197 186 -54.6811 187 -54.6681 188 -54.6473 189 -56.0389 190 -54.5871 191 -56.9769 192 -57.0130 193 -55.5738 194 -54.1246 195 -54.1030 196 -54.2281 197 -54.1136 198 -54.3021 199 -54.4690 200 -54.6081 201 -54.5039 202 -54.7597 203 -54.4187 204 -54.5992 205 -56.1197 206 -56.4934 207 -54.7454 208 -54.8120 209 -55.1511 210 -55.3200 211 -54.9343 212 -53.1304 213 -53.4854 214 -57.5281 215 -57.1188 216 -55.4682 217 -53.8659 218 -54.3241 219 -54.0679 220 -54.2738 221 -55.0367 222 -55.4732 223 -54.5421 224 -54.2080 225 -54.1279 226 -53.4891 227 -53.6535 228 -55.2913 229 -58.8238 230 -59.6178 231 -54.8813 232 -54.7016 233 -54.4991 234 -54.7800 235 -56.1127 236 -54.4973 237 -57.0207 238 -57.1594 239 -55.5554 240 -54.0391 241 -53.9770 242 -54.0880 243 -54.0345 244 -54.1009 245 -54.3536 246 -54.2771 247 -54.1256 248 -54.2031 249 -54.1251 250 -54.1959 251 -55.5097 252 -56.1781 253 -54.6716 254 -54.7350 255 -54.9938 256 -55.1777 257 -54.9893 258 -53.4857 259 -53.5407 260 -57.5628 261 -57.2427 262 -56.0893 263 -54.8083 264 -55.0980 265 -54.7350 266 -55.3423 267 -56.9011 268 -57.0425 269 -54.7676 270 -53.9977 271 -53.9816 272 -54.0992 273 -53.9713 274 -54.1827 275 -59.2572 276 -60.2753 277 -37.7248 278 -37.4622 279 -37.7660 280 -36.9052 281 -37.1278 282 -37.2811 283 -37.0331 284 -37.4209 285 -37.3723 286 -37.5422 287 -37.9180 288 -38.0849 289 -37.9178 290 -38.2364 291 -36.6253 292 -36.6071 293 -36.6046 294 -37.0246 295 -36.9574 296 -36.9320 297 -37.8046 298 -37.5204 299 -37.4903 300 -37.8958 301 -37.4213 302 -37.9114 303 -37.6728 304 -37.2958 305 -37.9896 306 -37.9539 307 -37.8881 308 -37.3270 309 -37.2133 310 -37.4733 311 -37.2697 312 -38.2694 313 -37.7699 314 -38.0792 315 -38.4044 316 -37.9664 317 -38.3195 318 -38.4134 319 -36.5623 320 -36.7172 321 -36.2276 322 -37.5010 323 -37.2574 324 -37.6413 325 -37.4561 326 -37.4446 327 -37.0866 328 -37.4705 329 -37.1155 330 -37.3029 331 -37.5417 332 -37.2122 333 -37.5534 334 -37.9368 335 -37.8689 336 -37.8821 337 -37.8765 338 -38.1467 339 -37.6886 340 -37.5916 341 -37.5648 342 -37.6864 343 -38.0036 344 -38.1460 345 -38.1019 346 -37.6788 347 -37.1945 348 -37.1847 349 -37.0547 350 -36.8978 351 -37.1796 352 -37.0019 353 -37.8881 354 -37.9142 355 -37.9038 356 -37.8020 357 -37.5166 358 -37.5271 359 -37.5689 360 -37.2128 361 -38.0644 362 -37.9465 363 -38.1991 364 -37.7816 365 -37.8806 366 -37.9003 367 -37.6664 368 -37.7202 369 -37.5802 370 -37.6686 371 -37.9820 372 -37.9956 373 -38.3942 374 -38.0291 375 -37.3974 376 -37.2904 377 -37.3597 378 -37.1222 379 -36.9929 380 -37.0437 381 -37.2029 382 -37.0747 383 -37.4246 384 -37.2522 385 -37.3275 386 -37.4441 387 -37.5522 388 -37.2885 389 -37.7615 390 -37.9004 391 -38.0966 392 -37.4756 393 -37.4981 394 -37.8965 395 -37.6167 396 -38.2885 397 -37.7855 398 -37.9183 399 -38.0537 400 -37.9389 401 -38.3735 402 -38.2785 403 -36.5559 404 -36.8265 405 -36.9337 406 -37.2175 407 -37.1388 408 -36.9126 409 -37.1607 410 -36.9527 411 -37.1866 412 -37.3857 413 -37.3021 414 -37.3442 415 -36.6766 416 -37.3249 417 -37.6156 418 -38.1632 419 -37.5189 420 -37.3149 421 -37.7184 422 -37.5583 423 -37.3984 424 -37.5787 425 -37.4022 426 -37.3906 427 -37.5879 428 -37.9786 429 -37.8936 430 -38.1889 431 -36.7469 432 -36.8259 433 -36.7626 434 -36.8878 435 -36.8759 436 -36.9859 437 -38.4258 438 -38.2697 439 -38.4085 440 -38.5791 441 -37.4437 442 -37.2414 443 -37.7752 444 -37.5914 445 -39.5142 446 -37.6134 447 -75.1449 448 -75.1503 449 -76.8780 450 -77.4228 451 -76.3326 452 -75.9401 453 -76.0226 454 -76.0072 455 -77.2672 456 -77.7959 457 -75.9536 458 -76.1371 459 -75.8408 460 -75.6780 461 -77.6147 462 -77.3472 463 -77.1617 464 -75.2941 465 -75.6875 466 -76.3855 467 -77.6407 468 -77.5502 469 -75.6447 470 -75.9970 471 -75.8019 472 -75.7418 473 -77.0765 474 -77.6177 475 -75.9511 476 -76.2741 477 -75.6984 478 -75.9780 479 -77.1868 480 -76.7290 481 -75.7890 482 -76.3932 483 -70.9979 484 -69.6025 485 -70.6719 486 -70.6084 487 -70.4810 488 -70.5783 489 -70.4177 490 -70.7208 491 -70.7146 492 -70.5507 493 -71.0656 494 -70.7523 495 -82.4880 496 -82.4227 497 -82.5500 498 -82.5182 499 -82.5517 500 -82.2502 501 -82.0069 502 -82.0328 503 -82.1823 504 -82.0013 505 -82.1036 506 -82.2309 507 -82.2732 508 -82.1067 509 -82.0571 510 -82.0766 511 -82.1638 512 -82.3004 513 -81.8909 514 -82.5794 515 -81.8142 516 -81.8909 517 -81.7806 518 -81.8656 519 -81.6396 520 -81.6371 521 -81.9302 522 -82.4003 523 -82.7300 524 -77.2425 525 -82.2138 526 -82.0695 527 -81.9995 528 -79.8457 529 -81.3742 530 -80.9012 E-fermi : 0.1524 XC(G=0): -7.2700 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.9944 2.00000 2 -28.9566 2.00000 3 -28.8612 2.00000 4 -28.8410 2.00000 5 -28.7723 2.00000 6 -28.6288 2.00000 7 -28.5225 2.00000 8 -28.4734 2.00000 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2.00000 299 -10.2571 2.00000 300 -10.2396 2.00000 301 -10.2228 2.00000 302 -10.2063 2.00000 303 -10.2053 2.00000 304 -10.1823 2.00000 305 -10.1696 2.00000 306 -10.1465 2.00000 307 -10.1287 2.00000 308 -10.1212 2.00000 309 -10.0880 2.00000 310 -10.0569 2.00000 311 -10.0371 2.00000 312 -10.0262 2.00000 313 -10.0098 2.00000 314 -9.9916 2.00000 315 -9.9846 2.00000 316 -9.9707 2.00000 317 -9.9424 2.00000 318 -9.9363 2.00000 319 -9.9198 2.00000 320 -9.9069 2.00000 321 -9.9016 2.00000 322 -9.8744 2.00000 323 -9.8527 2.00000 324 -9.8422 2.00000 325 -9.8322 2.00000 326 -9.7902 2.00000 327 -9.7626 2.00000 328 -9.7453 2.00000 329 -9.7420 2.00000 330 -9.7121 2.00000 331 -9.6997 2.00000 332 -9.6877 2.00000 333 -9.6499 2.00000 334 -9.6234 2.00000 335 -9.6111 2.00000 336 -9.5681 2.00000 337 -9.5417 2.00000 338 -9.5329 2.00000 339 -9.4930 2.00000 340 -9.4701 2.00000 341 -9.4289 2.00000 342 -9.4159 2.00000 343 -9.3878 2.00000 344 -9.3689 2.00000 345 -9.3506 2.00000 346 -9.3462 2.00000 347 -9.3130 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-0.002 -0.002 8.112 -0.000 -0.002 -17.992 0.001 0.001 -0.001 -0.001 -0.000 8.124 0.004 0.001 -18.010 -0.005 -0.003 -0.004 -0.002 0.004 8.113 0.001 -0.005 -17.999 total augmentation occupancy for first ion, spin component: 1 8.539 -3.860 0.178 -0.065 0.023 0.026 -0.004 0.007 -3.860 1.825 -0.111 0.032 -0.026 -0.013 -0.000 -0.005 0.178 -0.111 1.640 0.096 -0.224 0.139 0.014 -0.034 -0.065 0.032 0.096 1.902 0.128 0.014 0.181 0.023 0.023 -0.026 -0.224 0.128 1.384 -0.034 0.023 0.108 0.026 -0.013 0.139 0.014 -0.034 0.013 0.002 -0.004 -0.004 -0.000 0.014 0.181 0.023 0.002 0.019 0.003 0.007 -0.005 -0.034 0.023 0.108 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 29263.89924 -6396.87938 5349.86979 -568.16359 -902.31004 -794.04022 Hartree 57183.53380 18871.45328 33359.62855 997.16638 -594.32377 -1215.38303 E(xc) -7467.26415 -7449.67398 -7463.51973 -9.44081 -2.90711 3.77796 Local ************-34852.10344-61339.09002 -612.73247 1389.19736 2070.86752 n-local -3904.20265 -3922.62608 -3933.19549 3.39818 10.68127 -0.47253 augment 808.63457 805.81436 807.40205 3.80280 2.68363 1.80691 Kinetic 30960.21674 30634.07996 30991.23837 192.93129 114.91124 -70.13229 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 56.6136027 62.4361015 144.7048923 6.9617863 17.9325780 -3.5756707 in kB 14.7830559 16.3034383 37.7856277 1.8178754 4.6825903 -0.9336862 external PRESSURE = 22.9573740 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice 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16.56884 3.31505 -0.145944 0.518200 0.044900 12.10654 7.29956 5.70051 -0.139259 -0.184330 0.091370 6.35692 10.17031 6.26618 -0.507300 -0.145925 -0.045002 10.36873 12.41266 6.50191 0.453401 0.421087 0.164129 3.19719 3.10493 8.44731 -0.817905 0.305744 -0.955255 6.49723 0.64754 10.55742 0.554845 -0.216307 -0.209556 4.64612 2.64974 14.55598 -0.260291 0.161691 -0.073947 13.30833 1.53975 13.53331 0.309358 0.026387 -0.077481 0.69006 0.07250 17.57848 0.346856 -1.025836 -1.520349 17.64298 4.94766 14.02142 0.146628 0.504412 -0.026388 9.10395 1.40851 0.08053 1.517217 0.869414 -1.426835 12.03032 4.46439 16.56025 1.119534 2.730236 -0.628897 15.04937 -0.27779 17.53110 -0.163421 0.011900 -0.118679 18.07030 9.23731 16.12944 0.125655 -0.052055 0.079964 13.66565 5.14892 14.30020 -0.374294 -0.215610 0.096661 16.39971 7.31992 11.23179 0.879390 0.404491 -1.701775 17.49824 17.74640 4.07950 -0.267018 0.814893 -0.773541 17.92333 15.79989 8.29473 0.093283 -0.007720 0.340913 2.75757 12.56646 5.48859 0.219324 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0.55942 0.302669 0.464256 0.356747 0.91214 -0.01494 1.40971 -0.476442 -0.063425 -0.029432 ----------------------------------------------------------------------------------- total drift: -0.118243 0.125473 0.005528 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3532.5254796564 eV energy without entropy= -3532.5664799983 energy(sigma->0) = -3532.53914644 d Force = 0.1229849E+00[ 0.257E-02, 0.243E+00] d Energy = 0.1228420E+00 0.143E-03 d Force = 0.1625213E+03[ 0.162E+03, 0.163E+03] d Ewald = 0.1625233E+03-0.200E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.4970241E+00 (-0.5637462E+02) number of electron 1801.9999917 magnetization augmentation part 100.8918880 magnetization free energy = -0.353302250469E+04 energy without entropy= -0.353301127490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1361238E+01 (-0.1590446E+01) number of electron 1801.9999918 magnetization augmentation part 100.9166947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 0.8167 free energy = -0.353438374275E+04 energy without entropy= -0.353444598164E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.6662590E-01 (-0.4508002E-01) number of electron 1801.9999919 magnetization augmentation part 100.8708886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 1.0773 1.0773 free energy = -0.353431711685E+04 energy without entropy= -0.353431531670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.1064410E-02 (-0.3722321E-01) number of electron 1801.9999918 magnetization augmentation part 100.8795471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.0560 1.0156 0.4655 free energy = -0.353431818126E+04 energy without entropy= -0.353438073205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 5) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2670840E-01 (-0.1830375E-01) number of electron 1801.9999918 magnetization augmentation part 100.8557685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 2.2306 0.8273 0.8273 0.5128 free energy = -0.353429147286E+04 energy without entropy= -0.353433429557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1903053E-02 (-0.2554055E-02) number of electron 1801.9999918 magnetization augmentation part 100.8590587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 2.3023 1.0123 1.0123 0.5091 0.6966 free energy = -0.353428956981E+04 energy without entropy= -0.353431219753E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 7) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.4673323E-03 (-0.1242124E-02) number of electron 1801.9999918 magnetization augmentation part 100.8615452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.3422 1.0851 1.0851 0.5203 0.7304 0.7304 free energy = -0.353428910248E+04 energy without entropy= -0.353431615399E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.9903540E-04 (-0.1708470E-03) number of electron 1801.9999918 magnetization augmentation part 100.8611939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 2.4177 1.3763 1.0215 1.0215 1.1087 0.5539 0.5539 free energy = -0.353428900344E+04 energy without entropy= -0.353431167670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 9) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.5737440E-04 (-0.5637347E-04) number of electron 1801.9999918 magnetization augmentation part 100.8616444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.5154 1.6612 1.0070 1.0070 1.0773 0.7566 0.5572 0.5572 free energy = -0.353428894607E+04 energy without entropy= -0.353431316389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 10) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6009985E-05 (-0.2644061E-04) number of electron 1801.9999918 magnetization augmentation part 100.8618041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 2.5645 1.7338 0.8994 0.8994 1.1216 1.1216 0.5560 0.5560 0.6325 free energy = -0.353428895208E+04 energy without entropy= -0.353431286592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 11) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.8561328E-06 (-0.4269700E-05) number of electron 1801.9999918 magnetization augmentation part 100.8618041 magnetization free energy = -0.353428895122E+04 energy without entropy= -0.353431309998E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5079 2 -54.3830 3 -54.5416 4 -54.2278 5 -55.6974 6 -54.2997 7 -56.5362 8 -56.5963 9 -55.2683 10 -53.7377 11 -53.7908 12 -53.6443 13 -53.6161 14 -53.8196 15 -54.1752 16 -54.1060 17 -53.6673 18 -53.7831 19 -53.9996 20 -54.0453 21 -55.4469 22 -56.4128 23 -54.8844 24 -55.0797 25 -54.8681 26 -55.0895 27 -55.1046 28 -53.2318 29 -53.1513 30 -57.2228 31 -57.5955 32 -55.6457 33 -54.3622 34 -54.5084 35 -54.1841 36 -54.3518 37 -55.0234 38 -56.3562 39 -54.8384 40 -54.3655 41 -54.1468 42 -54.2720 43 -54.0549 44 -55.4086 45 -60.6117 46 -60.5697 47 -54.7053 48 -54.6921 49 -54.7097 50 -54.5999 51 -56.0860 52 -54.3528 53 -57.2119 54 -56.9809 55 -55.3627 56 -53.6794 57 -53.7568 58 -53.7360 59 -53.6244 60 -53.9793 61 -54.3752 62 -55.3142 63 -55.1007 64 -54.9860 65 -54.7310 66 -55.1631 67 -56.2405 68 -56.4576 69 -54.8309 70 -54.8560 71 -54.9366 72 -55.1469 73 -54.8955 74 -52.7348 75 -53.6043 76 -57.3521 77 -57.1441 78 -55.4321 79 -54.1767 80 -54.1497 81 -53.9812 82 -54.0840 83 -54.6857 84 -55.7155 85 -54.5707 86 -54.0920 87 -53.8881 88 -54.1564 89 -53.9598 90 -55.2540 91 -60.0518 92 -60.1874 93 -54.6000 94 -54.5408 95 -54.6094 96 -54.4544 97 -56.2149 98 -54.5423 99 -57.0069 100 -56.9296 101 -55.8061 102 -54.3265 103 -54.3496 104 -54.4116 105 -54.3073 106 -54.4237 107 -54.7280 108 -54.5558 109 -54.2771 110 -54.2823 111 -54.3992 112 -54.5608 113 -55.9761 114 -55.9212 115 -54.3605 116 -54.3779 117 -54.2447 118 -54.4608 119 -54.7831 120 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0.151676 -0.354811 13.32038 1.54167 13.52635 0.271528 -0.069085 0.015990 0.66414 0.09154 17.56139 0.277131 -1.362928 -1.490350 17.66275 4.94569 14.01900 0.125910 0.653021 -0.103251 9.11258 1.43061 0.05518 -1.081046 -0.344833 0.735860 12.03696 4.47562 16.53648 0.072056 0.289049 -0.055827 15.03901 -0.28816 17.52738 -0.125467 0.036953 -0.134813 18.07393 9.22701 16.13222 0.118090 -0.088870 0.056856 13.65293 5.15669 14.29575 -0.045996 0.146601 -0.135964 16.41866 7.31978 11.22061 -0.140335 -0.198490 0.329607 17.50148 17.75793 4.07859 0.168851 -0.154151 0.322449 17.93307 15.79411 8.30408 0.109919 0.020107 0.200952 2.76647 12.57286 5.48838 0.098483 0.089534 0.087788 13.01049 9.31363 2.06551 0.034214 0.025810 0.152650 12.08248 14.54839 5.72439 -0.114942 0.024552 0.052677 10.10647 14.10401 1.53234 -0.091498 0.164535 -0.231789 11.47832 4.14550 10.12392 -1.338765 0.293787 0.546614 6.99790 5.26830 10.65966 -0.323570 -0.021648 -0.184188 9.37800 7.35020 14.96721 0.016872 0.072971 -0.136999 4.33453 13.26832 9.32395 0.052059 -0.222959 -0.087714 2.92106 0.96722 11.43531 -0.087529 -2.733203 0.457892 1.15953 15.34712 13.23377 0.117918 0.260457 -0.113181 1.23711 14.25125 16.52415 0.125648 -0.063117 0.086619 17.85398 2.43327 7.87891 0.302733 -0.359870 0.591046 8.20232 11.63495 5.97220 -0.160805 0.222336 0.136165 14.35683 13.83138 8.51384 -0.044376 -0.064833 -0.144077 0.39525 3.54417 15.58187 0.292641 -0.567849 -0.031429 5.10966 1.80563 9.01414 -0.158865 0.159464 -0.388994 14.84407 5.98886 12.44801 -0.032325 0.073332 -0.088100 10.13720 3.19457 17.16022 -0.193593 0.132658 -0.154578 10.99079 14.78107 3.64277 -0.139140 0.005327 -0.019410 17.51323 17.11109 6.38626 0.036250 0.250476 -0.119019 2.00107 17.51985 12.67318 0.062651 -0.356616 -0.772643 9.08659 4.37322 10.03961 -0.008644 0.077567 -0.170885 12.17871 12.71369 14.50000 0.057728 0.161157 0.090936 13.54435 12.74117 16.20740 0.010563 0.081497 0.095233 13.42131 14.46894 14.89731 0.018362 0.105026 0.031727 15.33467 10.29720 13.49438 -0.000804 -0.156641 0.041291 14.14558 10.42762 15.33059 -0.032057 0.104647 0.156076 13.14814 10.53651 13.45597 -0.036575 -0.030289 0.118825 3.40302 17.19852 3.36795 -0.302824 0.112714 -0.024055 4.15605 15.21602 3.03643 -0.180430 -0.322516 0.147236 3.12960 15.75848 4.95882 0.008165 0.080860 0.218195 6.73761 16.65201 2.83637 -0.368446 -0.143516 -0.447306 5.45033 0.03896 3.35577 -0.052384 -0.400215 0.255814 7.11131 17.77224 4.65963 -0.156575 0.354296 0.095251 4.30788 8.63023 18.17315 0.192139 -0.133645 -0.045426 5.91186 7.51024 0.88115 -0.118955 -0.043194 -0.098009 6.44338 8.94900 -0.57655 -0.395771 0.034562 -0.132851 4.43127 8.56609 15.32404 0.109539 0.073813 -0.075540 6.60349 8.59839 15.41513 0.065450 -0.077692 -0.209497 5.60990 6.97242 14.37204 -0.058416 -0.070608 -0.109321 14.05128 3.70684 6.68463 -0.417692 0.189783 -0.131842 12.17264 2.67865 6.51207 -0.093977 -0.277513 -0.106256 12.34204 4.34823 7.82413 -0.142331 -0.146230 0.034995 11.88574 0.41255 7.89787 0.195707 0.132140 0.108930 13.03050 0.09283 9.71685 -0.003542 0.123513 -0.030672 11.39243 1.42763 9.77946 -0.022239 0.319629 -0.048869 6.18080 1.67227 4.93431 -0.293451 -0.370670 -0.232330 6.91296 3.51120 4.26031 0.540402 -0.327630 -0.079397 7.44935 1.78608 3.04351 0.346769 0.257196 0.136840 9.10281 4.06232 2.80843 -0.637888 0.462303 0.101516 8.64648 5.04397 4.71320 -0.205224 0.161854 0.086561 11.11123 1.18713 5.36452 0.161681 -0.376830 -0.374036 1.82985 3.46394 18.12907 -0.072889 -0.605822 -0.153990 1.98565 2.38376 1.73360 0.548626 -0.344301 1.256749 2.28192 1.33945 -0.07210 0.301497 1.036671 0.538073 17.93154 1.86807 1.97407 0.742710 0.149290 1.119362 17.18649 -0.06182 0.56086 -0.105168 0.080893 0.349556 0.90311 -0.05316 1.39137 -0.362032 -0.134604 0.067127 ----------------------------------------------------------------------------------- total drift: -0.088259 0.083322 -0.040657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3534.2889512212 eV energy without entropy= -3534.3130999813 energy(sigma->0) = -3534.29700081 d Force = 0.1716247E+01[ 0.689E+00, 0.274E+01] d Energy = 0.1763472E+01-0.472E-01 d Force = 0.5247247E+03[ 0.517E+03, 0.532E+03] d Ewald = 0.5249050E+03-0.180E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.763472 1 .order -1.716247 -2.743645 -0.688849 (g-gl).g = 0.105E+02 g.g = 0.112E+02 gl.gl = 0.104E+02 g(Force) = 0.112E+02 g(Stress)= 0.000E+00 ortho = 0.276E-01 gamma = 1.00955 trial = 0.24511 opt step = 0.31492 (harmonic = 0.32728) maximal distance =0.10556559 next E = -3534.388129 (d E = -1.86265) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2655272E-02 (-0.4596738E+01) number of electron 1801.9999857 magnetization augmentation part 100.8646985 magnetization free energy = -0.353428629681E+04 energy without entropy= -0.353429643473E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.1058075E+00 (-0.1245479E+00) number of electron 1801.9999857 magnetization augmentation part 100.8652652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 0.8529 free energy = -0.353439210430E+04 energy without entropy= -0.353442077840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.4867826E-02 (-0.3399562E-02) number of electron 1801.9999857 magnetization augmentation part 100.8575256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0639 1.0639 1.0639 free energy = -0.353438723647E+04 energy without entropy= -0.353439224656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.7746260E-03 (-0.2777652E-02) number of electron 1801.9999857 magnetization augmentation part 100.8637354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.0413 1.0098 0.3984 free energy = -0.353438801110E+04 energy without entropy= -0.353442741454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 5) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.3058035E-02 (-0.1646009E-02) number of electron 1801.9999857 magnetization augmentation part 100.8593596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 2.2626 0.8549 0.8549 0.4005 free energy = -0.353438495306E+04 energy without entropy= -0.353440290567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 6) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.7753989E-04 (-0.2958870E-03) number of electron 1801.9999857 magnetization augmentation part 100.8596644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 2.3205 0.9934 0.9934 0.3984 0.7087 free energy = -0.353438503060E+04 energy without entropy= -0.353440242461E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.6401828E-04 (-0.8373207E-04) number of electron 1801.9999857 magnetization augmentation part 100.8595744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 2.3620 1.1370 1.1370 0.4002 0.7166 0.7166 free energy = -0.353438496658E+04 energy without entropy= -0.353440235484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 8) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.7595940E-05 (-0.1766137E-04) number of electron 1801.9999857 magnetization augmentation part 100.8591700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 2.4165 1.2312 1.2312 0.9624 0.9624 0.4007 0.6005 free energy = -0.353438495899E+04 energy without entropy= -0.353440243384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.1706503E-05 (-0.4345817E-05) number of electron 1801.9999857 magnetization augmentation part 100.8591700 magnetization free energy = -0.353438495728E+04 energy without entropy= -0.353440173550E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4987 2 -54.3731 3 -54.5347 4 -54.2375 5 -55.6988 6 -54.2989 7 -56.5402 8 -56.6082 9 -55.2807 10 -53.7546 11 -53.8059 12 -53.6603 13 -53.6298 14 -53.8357 15 -54.1768 16 -54.1037 17 -53.6689 18 -53.7831 19 -53.9976 20 -54.0454 21 -55.4439 22 -56.4071 23 -54.8866 24 -55.0785 25 -54.8674 26 -55.0876 27 -55.1055 28 -53.2274 29 -53.1556 30 -57.2270 31 -57.5995 32 -55.6486 33 -54.3667 34 -54.5104 35 -54.1888 36 -54.3554 37 -55.0222 38 -56.3519 39 -54.8374 40 -54.3639 41 -54.1458 42 -54.2720 43 -54.0590 44 -55.4148 45 -60.6139 46 -60.5710 47 -54.7216 48 -54.7048 49 -54.7216 50 -54.6112 51 -56.0961 52 -54.3662 53 -57.2169 54 -56.9698 55 -55.3779 56 -53.6859 57 -53.7658 58 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0.444679 0.337920 8.64681 5.04344 4.72490 -0.043440 -0.035565 -0.025508 11.11276 1.18201 5.36914 0.162148 -0.402709 -0.387063 1.82726 3.46437 18.13358 -0.058600 -0.627495 -0.144024 1.98268 2.37759 1.73544 0.702992 -0.300527 1.443797 2.27425 1.33577 -0.07359 0.341893 1.152148 0.576320 17.94886 1.86631 1.95582 0.397468 0.141337 2.250119 17.18437 -0.05831 0.56127 -0.228866 -0.032654 0.351494 0.90054 -0.06404 1.38615 -0.332450 -0.160865 0.093334 ----------------------------------------------------------------------------------- total drift: -0.060214 0.079676 -0.035622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3534.3849572805 eV energy without entropy= -3534.4017355049 energy(sigma->0) = -3534.39055002 d Force = 0.9449868E-01[-0.718E-02, 0.196E+00] d Energy = 0.9600606E-01-0.151E-02 d Force = 0.1465728E+03[ 0.146E+03, 0.147E+03] d Ewald = 0.1465781E+03-0.529E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5319671E+00 (-0.2849457E+02) number of electron 1801.9999770 magnetization augmentation part 100.8604376 magnetization free energy = -0.353491692605E+04 energy without entropy= -0.353490573027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.6891687E+00 (-0.8201031E+00) number of electron 1801.9999768 magnetization augmentation part 100.8654780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 0.8589 free energy = -0.353560609471E+04 energy without entropy= -0.353563016330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.4362887E-01 (-0.2186164E-01) number of electron 1801.9999769 magnetization augmentation part 100.8432011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 1.1947 1.1947 free energy = -0.353556246584E+04 energy without entropy= -0.353554392134E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.1966107E-02 (-0.1331503E-01) number of electron 1801.9999769 magnetization augmentation part 100.8492968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 2.0053 1.0227 0.4842 free energy = -0.353556443194E+04 energy without entropy= -0.353562346945E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 5) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1846850E-01 (-0.9141201E-02) number of electron 1801.9999769 magnetization augmentation part 100.8381238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 2.2465 0.8207 0.8207 0.4847 free energy = -0.353554596344E+04 energy without entropy= -0.353555398183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.5119305E-03 (-0.2350703E-02) number of electron 1801.9999769 magnetization augmentation part 100.8399678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.3290 0.9980 0.9980 0.6399 0.4699 free energy = -0.353554545151E+04 energy without entropy= -0.353555183283E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 7) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.4663266E-03 (-0.6449117E-03) number of electron 1801.9999769 magnetization augmentation part 100.8401992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 2.3418 1.1352 1.1352 0.6738 0.6738 0.4629 free energy = -0.353554498518E+04 energy without entropy= -0.353554715960E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.8360109E-04 (-0.1225330E-03) number of electron 1801.9999769 magnetization augmentation part 100.8398522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 2.3936 1.2225 1.2225 0.8929 0.8929 0.5736 0.4657 free energy = -0.353554490158E+04 energy without entropy= -0.353554875181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 9) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2439556E-04 (-0.2642037E-04) number of electron 1801.9999769 magnetization augmentation part 100.8408058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1051 2.4682 1.3074 1.3074 1.0282 1.0282 0.4576 0.6220 0.6220 free energy = -0.353554487719E+04 energy without entropy= -0.353554640625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 10) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.7820534E-05 (-0.1334466E-04) number of electron 1801.9999769 magnetization augmentation part 100.8405669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 2.5220 1.8299 1.0569 1.0569 0.9393 0.9393 0.4565 0.6068 0.6068 free energy = -0.353554486937E+04 energy without entropy= -0.353554808640E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 11) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2562694E-05 (-0.3161753E-05) number of electron 1801.9999769 magnetization augmentation part 100.8405669 magnetization free energy = -0.353554487193E+04 energy without entropy= -0.353554797875E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6511 2 -54.5281 3 -54.6535 4 -54.3787 5 -55.8116 6 -54.4245 7 -56.5712 8 -56.6520 9 -55.3251 10 -53.7748 11 -53.8193 12 -53.6841 13 -53.6442 14 -53.8605 15 -54.1613 16 -54.0714 17 -53.6443 18 -53.7603 19 -53.9670 20 -54.0249 21 -55.4089 22 -56.3663 23 -54.8553 24 -55.0509 25 -54.8371 26 -55.0360 27 -55.0723 28 -53.2214 29 -53.1524 30 -57.2606 31 -57.5508 32 -55.6297 33 -54.3706 34 -54.5094 35 -54.1752 36 -54.3475 37 -55.0091 38 -56.3524 39 -54.8350 40 -54.3650 41 -54.1505 42 -54.2648 43 -54.0559 44 -55.4136 45 -60.6179 46 -60.5752 47 -54.7394 48 -54.7230 49 -54.7456 50 -54.6298 51 -56.1262 52 -54.3928 53 -57.2063 54 -56.9858 55 -55.4238 56 -53.7143 57 -53.7954 58 -53.7860 59 -53.6631 60 -54.0072 61 -54.3946 62 -55.2503 63 -55.0600 64 -54.9693 65 -54.6911 66 -55.1468 67 -56.2038 68 -56.4097 69 -54.7874 70 -54.8186 71 -54.9218 72 -55.1193 73 -54.8644 74 -52.7736 75 -53.5627 76 -57.3356 77 -57.1170 78 -55.4239 79 -54.1634 80 -54.1356 81 -53.9625 82 -54.0593 83 -54.6642 84 -55.7248 85 -54.5521 86 -54.0671 87 -53.8763 88 -54.1344 89 -53.9438 90 -55.2456 91 -60.0380 92 -60.1984 93 -54.6491 94 -54.5814 95 -54.6345 96 -54.4847 97 -56.2201 98 -54.5702 99 -57.0127 100 -56.9387 101 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3.57539 12.83460 0.098744 -0.025464 0.229263 13.46187 1.81065 11.19288 -0.139481 0.101741 0.158387 16.73605 17.25915 8.93635 0.234426 0.052597 0.209373 15.06872 0.46829 9.81067 0.222871 0.216258 0.154152 14.46683 1.97732 5.81093 -0.117826 -0.091076 0.181419 16.17452 0.54532 5.03274 -0.013220 0.068659 -0.188705 0.71252 15.65303 2.75365 -0.063624 0.005506 -0.048776 1.38806 13.72450 7.38169 0.096850 -0.090590 -0.008624 2.16517 13.66639 3.11446 -0.150600 -0.067463 0.043468 1.05032 8.46761 5.55027 -0.151400 0.047028 0.017447 2.08670 10.36820 6.67072 -0.025507 0.033580 0.036923 2.98817 12.09788 2.85339 0.165421 -0.016461 -0.052464 1.79944 10.33895 1.73001 0.039924 -0.091329 -0.005501 14.26964 8.35971 4.47118 -0.013664 0.098348 0.046869 16.64772 8.20454 4.74181 -0.004548 0.174355 0.059485 17.14108 8.32900 0.53004 0.026448 0.076915 -0.003160 14.70286 8.78263 0.24403 0.035501 0.012403 0.005120 12.94279 11.83244 5.86695 0.016342 0.071540 -0.110652 13.63292 9.90381 4.54432 -0.135504 -0.004529 0.159127 11.30133 11.22465 1.15750 0.030949 -0.013957 -0.012805 1.41065 6.52616 3.70891 0.030468 0.080568 0.186761 17.96870 6.28848 3.47694 -0.069660 0.030517 -0.096098 0.17089 7.29170 4.75687 0.094303 -0.134088 0.131763 1.00977 8.99176 0.92945 0.048914 -0.170606 0.008032 0.58110 7.32151 0.78723 -0.096517 -0.139229 0.099697 2.08780 7.75523 1.60261 0.007111 0.039487 0.059204 9.76564 -0.05308 6.42756 -0.223752 -0.313434 0.104317 11.06018 16.29326 5.93010 -0.287636 -0.051753 0.084466 9.55746 16.29146 1.90749 0.020672 0.456852 0.112717 8.56887 0.10192 2.25029 0.090736 0.230672 0.335606 6.73632 4.37596 8.62565 0.073906 -0.003469 -0.442121 6.51723 3.35842 6.39553 -0.105417 -0.181740 0.042174 10.41216 1.63294 6.79343 -0.000316 -0.095272 0.162749 10.74373 3.04338 8.79159 -0.159616 -0.201803 -0.224554 12.15788 4.55757 12.85558 -0.201528 0.113976 0.044281 7.44066 6.22333 13.32682 0.103322 0.060741 0.284931 11.55198 5.99423 14.81493 -0.208849 0.067949 -0.124680 7.93737 10.03284 11.58202 -0.044573 -0.040174 -0.086833 7.75567 7.96276 12.81703 0.204072 -0.075606 -0.162805 10.42279 9.48339 15.83026 -0.028587 0.091672 0.032398 10.19315 11.74085 14.81885 0.073519 0.120806 -0.010303 6.77112 14.15047 8.65197 0.002737 -0.158662 -0.043557 8.85691 13.66896 9.89306 -0.056823 0.005341 -0.025401 6.57817 11.47487 12.82515 0.024616 0.063814 0.033422 4.52251 11.81731 11.47963 0.093005 0.019150 0.043452 4.30750 17.81193 9.34623 0.180606 -0.102444 -0.215641 4.98575 15.56095 8.37297 -0.030353 -0.144325 -0.166370 2.66880 13.55504 11.45126 0.152944 0.034720 -0.190068 11.30576 12.11363 12.07992 0.016774 0.005783 -0.027218 10.63051 13.18115 10.84190 -0.035824 0.008179 -0.002822 10.41402 11.40887 10.72208 -0.048681 0.045878 -0.031161 8.35021 13.56358 13.85761 0.008586 0.057153 0.001514 9.27772 14.48184 12.64082 -0.030835 0.036050 -0.026139 10.13169 13.51060 13.85242 -0.016454 0.060648 -0.041098 2.86118 1.79777 16.16565 -0.320999 0.125422 -0.070958 3.21223 1.22712 13.80511 0.212363 -0.092935 0.085738 17.86757 17.42692 13.48887 0.085767 -0.250772 0.184391 17.81731 -0.79682 16.02200 0.012966 0.156287 -0.450897 14.08115 3.67780 1.29807 -0.030260 0.015241 0.081423 15.71974 1.92924 1.42365 0.148550 0.089809 -0.108173 0.13723 4.38421 17.60870 0.042579 0.146441 -0.203194 16.68468 5.94772 17.09941 0.180929 0.446871 -0.124133 17.86711 1.71562 8.58667 0.453843 0.083296 0.566005 14.50612 5.76418 18.28410 -0.221026 0.041164 -0.078533 17.11233 4.27709 9.11756 0.247805 -0.492756 -1.067935 0.59925 1.35847 6.07731 -0.648018 0.393379 0.403712 16.96500 4.51144 2.75260 0.037718 -0.055812 0.075339 5.92971 17.46048 -0.02631 -0.128966 -0.133710 -0.021110 1.96890 12.25224 17.63683 0.238253 0.162100 -0.210093 1.48230 16.40778 15.70395 -0.361193 0.968469 -0.958347 14.48628 11.66449 7.49041 0.117446 0.404192 0.090741 14.00055 16.17328 8.63588 0.205307 -0.788338 -0.366816 15.00711 16.57719 3.32787 -0.052860 0.130314 0.174518 12.09142 7.27528 5.72358 -0.163849 0.389101 0.117471 6.33982 10.15066 6.25247 0.260660 -0.027127 -0.066467 10.34122 12.42245 6.53928 -0.141875 -0.285630 -0.058311 3.19753 3.12763 8.42149 0.445077 -0.040851 0.200746 6.54275 0.66954 10.51036 0.203210 0.384451 -0.165451 4.65735 2.65247 14.54392 -0.025305 -0.065772 -0.424759 13.33447 1.54220 13.52063 0.089561 -0.116602 0.005005 0.64410 0.09028 17.52736 -0.120142 -1.027155 -0.282219 17.68201 4.95252 14.01531 0.083755 -0.086855 0.352609 9.09456 1.44042 0.05159 0.086309 0.116384 -0.110451 12.04063 4.48186 16.51626 -0.572694 -1.207229 0.314073 15.02829 -0.29692 17.52227 -0.115833 0.035133 -0.109437 18.07863 9.21652 16.13536 0.076111 -0.136635 0.025939 13.64207 5.16676 14.28924 0.020882 0.233361 -0.157731 16.43069 7.31536 11.22098 -0.326248 -0.278270 0.678336 17.50791 17.76318 4.08535 0.218879 -0.283156 0.378169 17.94324 15.78928 8.31448 0.148060 0.040942 -0.121816 2.77524 12.57987 5.48912 0.010676 0.021479 0.026310 12.99938 9.30583 2.07853 0.051545 -0.010265 0.061860 12.07556 14.55315 5.72904 -0.257523 -0.195002 -0.424967 10.10733 14.11287 1.51704 0.350416 -0.002215 0.507661 11.44731 4.16273 10.13746 0.879672 -0.097391 -0.551352 6.97938 5.27278 10.66740 0.387888 -0.206286 0.022286 9.37760 7.35860 14.97174 0.000834 0.028439 -0.190750 4.33540 13.25866 9.31987 0.074242 -0.332086 -0.153105 2.93458 0.92776 11.41494 0.303944 1.774692 -0.309560 1.16498 15.35181 13.23217 0.212360 0.320739 -0.197086 1.23603 14.24609 16.52623 0.014283 0.016027 -0.051466 17.89032 2.44827 7.89171 0.042375 0.313978 -0.087438 8.18804 11.63334 5.98983 0.039286 0.074989 0.178440 14.34728 13.82955 8.51424 -0.017994 -0.018636 -0.182452 0.39645 3.53921 15.59823 0.060204 -0.477732 -0.283616 5.11686 1.81618 8.99617 -0.067004 0.267873 -0.019986 14.83380 6.00337 12.44299 -0.013511 0.145302 0.102434 10.13605 3.20149 17.15344 -0.056245 -0.023979 -0.142847 10.97494 14.78092 3.64520 -0.156176 0.110412 -0.092268 17.52275 17.11273 6.39175 0.189446 -0.039982 -0.019431 1.98343 17.51751 12.63120 -0.308919 0.317926 0.037582 9.07439 4.39057 10.04294 0.042699 -0.054625 -0.282564 12.18202 12.72841 14.50585 0.018000 0.163751 0.082335 13.54974 12.75253 16.21059 0.013193 0.104050 0.083542 13.43224 14.47944 14.89699 0.011787 0.110770 0.046025 15.32929 10.29575 13.49899 -0.052640 -0.152550 0.074147 14.14189 10.43681 15.33746 -0.030385 0.086666 0.155629 13.14167 10.54349 13.46477 -0.037842 -0.043525 0.077865 3.37668 17.18063 3.37513 -0.177569 -0.092065 0.005749 4.12716 15.18279 3.06715 -0.180606 -0.236770 0.062749 3.11778 15.75620 4.98848 0.077379 0.120634 0.133534 6.72250 16.63920 2.82853 -0.382795 -0.160318 -0.341131 5.43272 0.01880 3.35857 -0.086484 -0.337420 0.174003 7.10416 17.76430 4.65240 -0.302925 0.183017 -0.055731 4.30634 8.63069 18.16495 0.173039 -0.139816 0.014055 5.92572 7.51867 0.86622 -0.132085 -0.016142 -0.099441 6.43245 8.96555 -0.59564 -0.341290 0.047134 -0.113035 4.43977 8.57151 15.31258 -0.024478 0.156830 -0.081604 6.60799 8.59019 15.39956 0.139247 -0.029535 -0.213487 5.60267 6.97008 14.35980 -0.063592 -0.052158 -0.057972 14.04591 3.70977 6.68109 -0.338362 0.228643 -0.150212 12.17424 2.65887 6.51961 0.264396 -0.005367 0.355991 12.33945 4.32829 7.83858 -0.155936 -0.022165 0.067784 11.90658 0.41850 7.89200 0.177607 0.120623 0.272690 13.04882 0.09797 9.71795 -0.115022 0.138104 -0.034118 11.41560 1.45113 9.77601 0.004417 0.145075 -0.078496 6.16877 1.65879 4.92150 -0.089736 -0.170452 -0.339646 6.93771 3.50122 4.27377 0.385047 -0.236043 -0.075872 7.46066 1.79401 3.04096 0.295448 0.229974 0.072031 9.11989 4.09167 2.80690 -0.484469 0.362172 0.529853 8.64697 5.04185 4.74978 0.409070 -0.572944 -0.314770 11.11807 1.16596 5.37425 0.180646 -0.428773 -0.360644 1.82094 3.45746 18.14150 -0.124276 -0.468995 -0.127681 1.98508 2.36055 1.75746 0.441044 -0.227917 0.587318 2.26199 1.34223 -0.06959 0.214242 0.976355 0.461687 17.99111 1.86428 1.94466 -0.383140 0.045355 4.613558 17.17694 -0.05119 0.56654 -0.348090 -0.152181 0.244734 0.89085 -0.08948 1.37607 -0.311546 -0.165136 -0.055322 ----------------------------------------------------------------------------------- total drift: -0.055828 0.063040 -0.070690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3535.5448719298 eV energy without entropy= -3535.5479787505 energy(sigma->0) = -3535.54590754 d Force = 0.1151154E+01[ 0.179E+00, 0.212E+01] d Energy = 0.1159915E+01-0.876E-02 d Force = 0.3679175E+03[ 0.363E+03, 0.373E+03] d Ewald = 0.3679429E+03-0.254E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.159915 1 .order -1.151154 -2.123620 -0.178689 (g-gl).g = 0.648E+01 g.g = 0.826E+01 gl.gl = 0.112E+02 g(Force) = 0.826E+01 g(Stress)= 0.000E+00 ortho =-0.103E+00 gamma = 0.57997 trial = 0.25907 opt step = 0.28219 (harmonic = 0.28287) maximal distance =0.05385080 next E = -3535.552852 (d E = -1.16789) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.2914822E-02 (-0.2272128E+00) number of electron 1801.9999771 magnetization augmentation part 100.8406954 magnetization free energy = -0.353554778419E+04 energy without entropy= -0.353554845100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.5465322E-02 (-0.6521146E-02) number of electron 1801.9999771 magnetization augmentation part 100.8398256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 0.8483 free energy = -0.353555324951E+04 energy without entropy= -0.353555697302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3575396E-03 (-0.1695512E-03) number of electron 1801.9999771 magnetization augmentation part 100.8391008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 1.1881 1.2347 free energy = -0.353555289197E+04 energy without entropy= -0.353555287696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.3308587E-04 (-0.1093144E-03) number of electron 1801.9999771 magnetization augmentation part 100.8404064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 1.9742 1.0263 0.4359 free energy = -0.353555292506E+04 energy without entropy= -0.353556112774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1679356E-03 (-0.7656320E-04) number of electron 1801.9999771 magnetization augmentation part 100.8395965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 2.2589 0.8427 0.8427 0.3731 free energy = -0.353555275712E+04 energy without entropy= -0.353555331184E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 6) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.8466668E-05 (-0.2115349E-04) number of electron 1801.9999771 magnetization augmentation part 100.8397628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.3371 0.9970 0.9970 0.6783 0.3682 free energy = -0.353555274865E+04 energy without entropy= -0.353555475239E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 7) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) : 0.3797904E-05 (-0.5635757E-05) number of electron 1801.9999771 magnetization augmentation part 100.8397628 magnetization free energy = -0.353555274486E+04 energy without entropy= -0.353555476310E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6658 2 -54.5430 3 -54.6656 4 -54.3927 5 -55.8231 6 -54.4372 7 -56.5771 8 -56.6587 9 -55.3302 10 -53.7775 11 -53.8213 12 -53.6871 13 -53.6463 14 -53.8637 15 -54.1603 16 -54.0684 17 -53.6420 18 -53.7582 19 -53.9642 20 -54.0231 21 -55.4057 22 -56.3619 23 -54.8518 24 -55.0477 25 -54.8337 26 -55.0306 27 -55.0687 28 -53.2210 29 -53.1524 30 -57.2630 31 -57.5456 32 -55.6274 33 -54.3705 34 -54.5088 35 -54.1735 36 -54.3464 37 -55.0075 38 -56.3521 39 -54.8348 40 -54.3651 41 -54.1511 42 -54.2641 43 -54.0558 44 -55.4136 45 -60.6180 46 -60.5753 47 -54.7413 48 -54.7250 49 -54.7481 50 -54.6319 51 -56.1294 52 -54.3956 53 -57.2054 54 -56.9875 55 -55.4281 56 -53.7169 57 -53.7981 58 -53.7893 59 -53.6659 60 -54.0090 61 -54.3964 62 -55.2468 63 -55.0579 64 -54.9690 65 -54.6889 66 -55.1466 67 -56.2013 68 -56.4057 69 -54.7835 70 -54.8151 71 -54.9198 72 -55.1163 73 -54.8611 74 -52.7761 75 -53.5599 76 -57.3334 77 -57.1144 78 -55.4221 79 -54.1616 80 -54.1340 81 -53.9602 82 -54.0567 83 -54.6618 84 -55.7242 85 -54.5497 86 -54.0642 87 -53.8747 88 -54.1317 89 -53.9417 90 -55.2442 91 -60.0367 92 -60.1975 93 -54.6533 94 -54.5847 95 -54.6369 96 -54.4876 97 -56.2216 98 -54.5728 99 -57.0142 100 -56.9390 101 -55.8041 102 -54.3266 103 -54.3360 104 -54.4232 105 -54.3084 106 -54.4213 107 -54.7219 108 -54.5583 109 -54.2805 110 -54.2972 111 -54.4097 112 -54.5701 113 -55.9933 114 -55.9303 115 -54.3879 116 -54.4214 117 -54.2639 118 -54.4694 119 -54.8170 120 -53.7133 121 -53.6957 122 -56.5648 123 -55.8765 124 -55.8042 125 -54.4482 126 -54.5435 127 -54.8445 128 -54.7964 129 -55.4707 130 -56.6716 131 -55.0818 132 -54.4368 133 -54.3661 134 -54.3007 135 -54.1968 136 -55.6809 137 -60.3619 138 -60.4546 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216 -55.5278 217 -53.8686 218 -54.4140 219 -54.1084 220 -54.3091 221 -54.9448 222 -55.4290 223 -54.4997 224 -54.1382 225 -54.0818 226 -53.4625 227 -53.6332 228 -55.2570 229 -58.3035 230 -59.5625 231 -54.8510 232 -54.6300 233 -54.4395 234 -54.7435 235 -56.0449 236 -54.4447 237 -57.0403 238 -57.0448 239 -55.5181 240 -54.0111 241 -53.9412 242 -54.0573 243 -54.0013 244 -54.0606 245 -54.3146 246 -54.2369 247 -54.0978 248 -54.1678 249 -54.0990 250 -54.1640 251 -55.4805 252 -56.0934 253 -54.6094 254 -54.6460 255 -54.9149 256 -55.1034 257 -54.8810 258 -53.4556 259 -53.5200 260 -57.4867 261 -57.3452 262 -56.0570 263 -54.7837 264 -55.0561 265 -54.7445 266 -55.4835 267 -56.8656 268 -57.2401 269 -54.7001 270 -54.0516 271 -54.0081 272 -54.1434 273 -54.0158 274 -54.2206 275 -59.1951 276 -60.1380 277 -37.8264 278 -37.6567 279 -37.8578 280 -37.1588 281 -37.3413 282 -37.4857 283 -37.3601 284 -37.4111 285 -37.2855 286 -37.5183 287 -37.8715 288 -38.0635 289 -37.8664 290 -38.1997 291 -36.5797 292 -36.5375 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-0.005 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 28581.07075 -6686.81973 5250.83254 -629.97492 -834.02895 -762.86723 Hartree 56507.60953 18573.34076 33254.60829 973.87650 -495.40163 -1144.76900 E(xc) -7466.40454 -7448.73587 -7462.70198 -9.63196 -2.98020 3.60940 Local ************-34266.92979-61131.48216 -532.61788 1209.73451 1960.55000 n-local -3904.13431 -3921.94691 -3932.60995 3.77651 11.75049 0.59329 augment 808.68049 805.84183 806.81776 3.96929 3.28291 1.80350 Kinetic 30961.22762 30627.53219 30980.34618 197.66999 118.89310 -65.69066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 50.9655572 54.6538615 138.1820441 7.0675335 11.2502253 -6.7707044 in kB 13.3082271 14.2713244 36.0823687 1.8454883 2.9376811 -1.7679797 external PRESSURE = 21.2206401 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.115E+03 -.123E+03 -.113E+03 0.114E+03 0.122E+03 0.112E+03 0.770E+00 0.616E+00 0.339E+00 0.312E-03 0.243E-02 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1.35723 6.07708 -0.823621 0.558159 0.493392 16.96503 4.51119 2.75312 0.019347 -0.060074 0.090825 5.92984 17.46059 -0.02697 -0.136023 -0.138118 -0.023852 1.96972 12.25154 17.63599 0.237550 0.181793 -0.215670 1.48344 16.40621 15.70409 -0.447642 1.163406 -1.111783 14.48736 11.66470 7.49101 0.118695 0.401327 0.085563 13.99914 16.17250 8.63573 0.192571 -0.746288 -0.345334 15.00649 16.57770 3.32833 -0.047528 0.108950 0.180109 12.09091 7.27476 5.72431 -0.168758 0.402347 0.120233 6.33978 10.15014 6.25199 0.229260 -0.035376 -0.063029 10.34014 12.42229 6.54024 -0.119804 -0.257289 -0.049946 3.19805 3.12817 8.42100 0.423601 -0.030842 0.188481 6.54454 0.67001 10.50895 0.165422 0.435479 -0.172895 4.65753 2.65266 14.54324 -0.010003 -0.084392 -0.424247 13.33542 1.54220 13.52029 0.074625 -0.118241 0.001398 0.64297 0.08968 17.52475 -0.150459 -0.991676 -0.179523 17.68323 4.95318 14.01504 0.079562 -0.153743 0.393431 9.09273 1.44074 0.05192 0.253911 0.185825 -0.236083 12.04079 4.48213 16.51506 -0.605835 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11.63333 5.99096 0.051749 0.060403 0.181338 14.34669 13.82941 8.51418 -0.017609 -0.013077 -0.178930 0.39663 3.53870 15.59921 0.040350 -0.466381 -0.304195 5.11724 1.81689 8.99495 -0.057738 0.275263 0.010724 14.83317 6.00429 12.44266 -0.014491 0.149298 0.116117 10.13589 3.20196 17.15298 -0.039210 -0.036804 -0.144124 10.97393 14.78091 3.64533 -0.158118 0.120358 -0.095998 17.52336 17.11290 6.39203 0.197366 -0.060106 -0.007097 1.98238 17.51725 12.62839 -0.343268 0.370473 0.104470 9.07365 4.39164 10.04306 0.043086 -0.061779 -0.286108 12.18224 12.72936 14.50624 0.016349 0.164286 0.081630 13.55008 12.75325 16.21083 0.014197 0.106110 0.080979 13.43291 14.48012 14.89699 0.012385 0.111520 0.046375 15.32897 10.29560 13.49929 -0.057461 -0.149903 0.077152 14.14166 10.43741 15.33794 -0.029960 0.085971 0.153669 13.14126 10.54390 13.46535 -0.037186 -0.043509 0.075445 3.37496 17.17958 3.37555 -0.166454 -0.109597 0.009955 4.12534 15.18065 3.06906 -0.180509 -0.230353 0.059672 3.11707 15.75610 4.99036 0.080242 0.121612 0.129355 6.72143 16.63837 2.82791 -0.380750 -0.161633 -0.333873 5.43162 0.01742 3.35883 -0.089140 -0.331952 0.166727 7.10365 17.76394 4.65199 -0.311347 0.168635 -0.067536 4.30633 8.63067 18.16444 0.168989 -0.139236 0.017345 5.92652 7.51917 0.86528 -0.132008 -0.014446 -0.099956 6.43164 8.96657 -0.59685 -0.334826 0.049776 -0.112172 4.44032 8.57187 15.31185 -0.033800 0.161311 -0.081676 6.60831 8.58969 15.39853 0.140328 -0.029517 -0.212402 5.60221 6.96992 14.35902 -0.064986 -0.051077 -0.054428 14.04543 3.71002 6.68083 -0.330288 0.232555 -0.152845 12.17433 2.65759 6.52007 0.288256 0.012669 0.386596 12.33924 4.32703 7.83947 -0.157147 -0.012582 0.071303 11.90792 0.41892 7.89171 0.174776 0.117221 0.280333 13.04991 0.09834 9.71800 -0.120530 0.136408 -0.032789 11.41700 1.45266 9.77578 0.006932 0.133371 -0.080492 6.16794 1.65784 4.92063 -0.073567 -0.153170 -0.347179 6.93941 3.50047 4.27455 0.371293 -0.221070 -0.074540 7.46147 1.79458 3.04087 0.291488 0.228465 0.064641 9.12071 4.09362 2.80692 -0.473215 0.355178 0.547488 8.64698 5.04171 4.75200 0.445731 -0.614804 -0.337688 11.11854 1.16453 5.37470 0.182964 -0.430443 -0.358597 1.82038 3.45685 18.14221 -0.129190 -0.453263 -0.126438 1.98529 2.35903 1.75943 0.419583 -0.220232 0.518073 2.26090 1.34281 -0.06923 0.203403 0.960599 0.452395 17.99488 1.86410 1.94366 -0.464071 0.030506 4.887928 17.17628 -0.05055 0.56701 -0.359527 -0.162890 0.235851 0.88998 -0.09176 1.37517 -0.310274 -0.165100 -0.067516 ----------------------------------------------------------------------------------- total drift: -0.053237 0.054665 -0.067252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3535.5527448571 eV energy without entropy= -3535.5547631042 energy(sigma->0) = -3535.55341761 d Force = 0.7875983E-02[-0.195E-03, 0.159E-01] d Energy = 0.7872927E-02 0.306E-05 d Force = 0.3238072E+02[ 0.323E+02, 0.324E+02] d Ewald = 0.3238074E+02-0.207E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7463752E+00 (-0.1941767E+02) number of electron 1801.9999749 magnetization augmentation part 100.8556364 magnetization free energy = -0.353629912385E+04 energy without entropy= -0.353631242385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.4678944E+00 (-0.5519096E+00) number of electron 1801.9999748 magnetization augmentation part 100.8643914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 0.8575 free energy = -0.353676701821E+04 energy without entropy= -0.353676465793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2347140E-01 (-0.1305366E-01) number of electron 1801.9999748 magnetization augmentation part 100.8521946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 1.1288 1.4842 free energy = -0.353674354680E+04 energy without entropy= -0.353675707105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3367879E-03 (-0.8774923E-02) number of electron 1801.9999748 magnetization augmentation part 100.8455839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 2.0575 1.0087 0.5355 free energy = -0.353674321002E+04 energy without entropy= -0.353671397186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3171972E-02 (-0.5087392E-02) number of electron 1801.9999748 magnetization augmentation part 100.8492735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 2.2964 0.8129 0.8129 0.3916 free energy = -0.353674003804E+04 energy without entropy= -0.353676315422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 6) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1816566E-02 (-0.8219941E-03) number of electron 1801.9999748 magnetization augmentation part 100.8458501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1196 2.3802 1.0179 1.0179 0.7917 0.3905 free energy = -0.353673822148E+04 energy without entropy= -0.353674449624E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3551934E-03 (-0.6053457E-03) number of electron 1801.9999748 magnetization augmentation part 100.8475877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 2.3859 1.1363 1.1363 0.6953 0.6953 0.3935 free energy = -0.353673786628E+04 energy without entropy= -0.353674159074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 8) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.3798855E-04 (-0.1125005E-03) number of electron 1801.9999748 magnetization augmentation part 100.8470681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 2.4293 1.2183 1.2183 0.9671 0.9671 0.6052 0.3926 free energy = -0.353673782830E+04 energy without entropy= -0.353674128950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 9) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.3506990E-04 (-0.2495433E-04) number of electron 1801.9999748 magnetization augmentation part 100.8474181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1170 2.4723 1.4296 1.0487 1.0487 1.1722 0.3915 0.7587 0.6145 free energy = -0.353673779323E+04 energy without entropy= -0.353674287784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 10) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.8920964E-05 (-0.1360646E-04) number of electron 1801.9999748 magnetization augmentation part 100.8475765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 2.5190 1.7650 0.9604 0.9604 1.0551 0.3918 0.8857 0.8057 0.6013 free energy = -0.353673780215E+04 energy without entropy= -0.353674226556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 11) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2169225E-05 (-0.1658000E-05) number of electron 1801.9999748 magnetization augmentation part 100.8475765 magnetization free energy = -0.353673780432E+04 energy without entropy= -0.353674222126E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6503 2 -54.5290 3 -54.6588 4 -54.3743 5 -55.8140 6 -54.4380 7 -56.5716 8 -56.6461 9 -55.3169 10 -53.7494 11 -53.8016 12 -53.6612 13 -53.6284 14 -53.8433 15 -54.1493 16 -54.0590 17 -53.6381 18 -53.7590 19 -53.9509 20 -54.0222 21 -55.4021 22 -56.3631 23 -54.8514 24 -55.0559 25 -54.8338 26 -55.0388 27 -55.0695 28 -53.2325 29 -53.1431 30 -57.2336 31 -57.5390 32 -55.6461 33 -54.3810 34 -54.5173 35 -54.1906 36 -54.3561 37 -55.0196 38 -56.3741 39 -54.8443 40 -54.3754 41 -54.1630 42 -54.2663 43 -54.0554 44 -55.4084 45 -60.6332 46 -60.5900 47 -54.7186 48 -54.7104 49 -54.7406 50 -54.6125 51 -56.1239 52 -54.3882 53 -57.1849 54 -57.0117 55 -55.4250 56 -53.7208 57 -53.8017 58 -53.7886 59 -53.6671 60 -54.0114 61 -54.4077 62 -55.2253 63 -55.0420 64 -54.9752 65 -54.6836 66 -55.1409 67 -56.1994 68 -56.3989 69 -54.7696 70 -54.8077 71 -54.9150 72 -55.1073 73 -54.8512 74 -52.7989 75 -53.5528 76 -57.3214 77 -57.1153 78 -55.4164 79 -54.1562 80 -54.1334 81 -53.9518 82 -54.0417 83 -54.6480 84 -55.7159 85 -54.5288 86 -54.0400 87 -53.8611 88 -54.1130 89 -53.9287 90 -55.2230 91 -60.0318 92 -60.1883 93 -54.6296 94 -54.5516 95 -54.6158 96 -54.4676 97 -56.2114 98 -54.5439 99 -56.9934 100 -56.9040 101 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-0.022888 10.33041 12.41776 6.54694 0.250854 0.214060 0.089719 3.20740 3.13189 8.41966 -0.286196 0.226236 -0.400048 6.56023 0.67920 10.49606 0.171915 0.383106 -0.161745 4.65872 2.65303 14.53271 0.079105 -0.239309 -0.204685 13.34361 1.54069 13.51776 -0.106235 -0.095628 -0.088704 0.63245 0.07252 17.50264 -0.293851 -0.471753 0.575814 17.69351 4.95625 14.01800 0.063636 -0.118538 0.332973 9.08203 1.44550 0.05138 1.063817 0.498086 -0.833461 12.03429 4.46787 16.51016 0.084138 0.292780 -0.056301 15.02084 -0.30095 17.51780 -0.106715 -0.024366 -0.059511 18.08238 9.20894 16.13747 0.044472 -0.157353 0.010207 13.63675 5.17575 14.28325 -0.188509 0.028477 0.024255 16.43172 7.30852 11.23217 0.280562 0.069991 -0.501475 17.51486 17.76123 4.09530 -0.020675 0.255973 -0.275736 17.95085 15.78737 8.31856 0.134287 -0.004105 -0.089819 2.78011 12.58405 5.49001 0.015122 -0.075980 0.004571 12.99436 9.30162 2.08646 0.013709 0.011258 0.034513 12.06794 14.55270 5.72505 -0.013272 0.109916 0.262176 10.11274 14.11772 1.51607 0.009080 0.123044 -0.019797 11.44113 4.17091 10.13775 -0.021732 0.097627 -0.003679 6.97473 5.27213 10.67151 -0.045454 -0.054775 -0.045148 9.37741 7.36354 14.97112 0.035242 0.004674 -0.077327 4.33701 13.24847 9.31536 0.023940 -0.229730 -0.094065 2.94589 0.92804 11.40059 0.191890 0.582513 -0.153263 1.17118 15.35940 13.22821 0.105439 0.139180 -0.133421 1.23588 14.24343 16.52676 0.055013 0.035357 -0.074147 17.91056 2.45979 7.89833 -0.030826 0.300659 -0.139157 8.18089 11.63399 6.00182 0.044807 -0.106576 0.197675 14.34198 13.82818 8.51149 -0.055023 0.006425 0.071357 0.39849 3.52888 15.60280 -0.047407 -0.126351 -0.499867 5.11938 1.82579 8.98576 0.114391 0.108829 0.069383 14.82821 6.01320 12.44166 -0.084703 0.046014 0.022825 10.13418 3.20507 17.14764 -0.056439 0.015121 -0.155406 10.96421 14.78236 3.64510 -0.155811 0.257341 -0.014938 17.53055 17.11341 6.39407 0.096652 -0.086873 0.212817 1.96998 17.52005 12.60832 -0.230458 0.199753 -0.060590 9.06859 4.39896 10.04031 -0.096451 0.043041 0.021480 12.18409 12.73872 14.51024 0.019014 0.163589 0.062443 13.55278 12.76008 16.21364 0.027095 0.130870 0.019911 13.43816 14.48670 14.89754 0.039599 0.086039 0.032646 15.32575 10.29254 13.50251 -0.119867 -0.078416 0.120464 14.13947 10.44301 15.34356 -0.021241 0.108180 0.093289 13.13765 10.54646 13.47067 -0.005053 -0.012825 0.074091 3.35979 17.17017 3.37889 -0.047192 -0.271300 0.072053 4.10914 15.16144 3.08436 -0.182712 -0.133625 0.080301 3.11269 15.75687 5.00629 0.042176 0.096685 0.134194 6.70849 16.62997 2.81888 -0.272857 -0.171168 -0.280901 5.42217 0.00275 3.36295 -0.146445 -0.213812 0.040915 7.09582 17.76334 4.64798 -0.253372 0.023845 -0.162838 4.30836 8.62872 18.16079 0.039379 -0.109781 0.027369 5.93091 7.52282 0.85681 -0.095800 -0.013269 -0.109066 6.42119 8.97493 -0.60746 -0.200153 0.111457 -0.130501 4.44404 8.57673 15.30528 -0.063379 0.137746 -0.068460 6.61254 8.58543 15.38801 0.030793 -0.113526 -0.188486 5.59790 6.96801 14.35238 -0.095857 -0.055849 -0.030557 14.03755 3.71483 6.67693 -0.189920 0.278836 -0.224813 12.17872 2.64799 6.52849 0.203681 -0.029102 0.326619 12.33567 4.31726 7.84715 -0.157714 0.074204 0.066755 11.92039 0.42360 7.89309 0.082847 0.015764 0.177197 13.05674 0.10289 9.71796 -0.095656 0.043679 0.034122 11.42780 1.46601 9.77300 0.018409 0.037648 -0.090195 6.16071 1.64866 4.90959 0.045954 0.059070 -0.396379 6.95705 3.49197 4.27961 0.151337 0.171207 -0.046344 7.47135 1.80183 3.04093 0.257809 0.206675 -0.061807 9.12098 4.11296 2.81408 -0.418829 0.315247 0.254873 8.65276 5.03282 4.76462 0.532531 -0.681644 -0.392827 11.12448 1.14815 5.37361 0.196073 -0.435193 -0.280646 1.81445 3.44638 18.14598 -0.227059 -0.191440 -0.061341 1.99226 2.34464 1.78099 0.041954 -0.139090 -0.230481 2.25516 1.35943 -0.06075 0.107862 0.406689 0.201363 18.01770 1.86311 1.99826 -0.172122 0.081578 2.186642 17.16666 -0.04778 0.57360 -0.214162 -0.043989 0.083333 0.87945 -0.11115 1.36746 -0.255750 -0.089160 -0.239030 ----------------------------------------------------------------------------------- total drift: -0.049988 0.034634 -0.041924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3536.7378043165 eV energy without entropy= -3536.7422212610 energy(sigma->0) = -3536.73927663 d Force = 0.1188877E+01[ 0.708E+00, 0.167E+01] d Energy = 0.1185059E+01 0.382E-02 d Force = 0.2787406E+03[ 0.277E+03, 0.281E+03] d Ewald = 0.2787370E+03 0.361E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.185059 1 .order -1.188877 -1.669562 -0.708191 (g-gl).g = 0.551E+01 g.g = 0.634E+01 gl.gl = 0.826E+01 g(Force) = 0.634E+01 g(Stress)= 0.000E+00 ortho =-0.845E-02 gamma = 0.66787 trial = 0.26370 opt step = 0.46650 (harmonic = 0.45795) maximal distance =0.09658216 next E = -3537.008388 (d E = -1.45564) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.1586783E-01 (-0.1147776E+02) number of electron 1801.9999686 magnetization augmentation part 100.8618225 magnetization free energy = -0.353675366998E+04 energy without entropy= -0.353676936579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.2692286E+00 (-0.3179900E+00) number of electron 1801.9999686 magnetization augmentation part 100.8679160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 0.8590 free energy = -0.353702289855E+04 energy without entropy= -0.353703010556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1396160E-01 (-0.7403750E-02) number of electron 1801.9999686 magnetization augmentation part 100.8592455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 1.0905 1.6054 free energy = -0.353700893696E+04 energy without entropy= -0.353702302349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1596140E-02 (-0.4766988E-02) number of electron 1801.9999686 magnetization augmentation part 100.8567810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 2.1333 0.9754 0.6362 free energy = -0.353700734082E+04 energy without entropy= -0.353700192152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2981230E-03 (-0.2526824E-02) number of electron 1801.9999686 magnetization augmentation part 100.8580574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 2.3075 0.8128 0.8128 0.4677 free energy = -0.353700704269E+04 energy without entropy= -0.353702751160E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 6) --------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) : 0.8447656E-03 (-0.4166376E-03) number of electron 1801.9999686 magnetization augmentation part 100.8556282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 2.4018 1.0714 1.0714 0.7981 0.4320 free energy = -0.353700619793E+04 energy without entropy= -0.353701504384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1122085E-03 (-0.2800015E-03) number of electron 1801.9999686 magnetization augmentation part 100.8568652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.3959 1.1423 1.1423 0.7216 0.7216 0.4303 free energy = -0.353700608572E+04 energy without entropy= -0.353701620979E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 8) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2681128E-04 (-0.4409404E-04) number of electron 1801.9999686 magnetization augmentation part 100.8563203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 2.4178 1.0208 1.0208 1.2153 1.2153 0.6110 0.4310 free energy = -0.353700605891E+04 energy without entropy= -0.353701534207E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 9) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.1148286E-04 (-0.1703952E-04) number of electron 1801.9999686 magnetization augmentation part 100.8565430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.4845 1.5159 1.0307 1.0307 1.1324 0.4285 0.7792 0.6246 free energy = -0.353700604742E+04 energy without entropy= -0.353701624163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 10) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.8809657E-05 (-0.5734948E-05) number of electron 1801.9999686 magnetization augmentation part 100.8565430 magnetization free energy = -0.353700605623E+04 energy without entropy= -0.353701569813E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6372 2 -54.5172 3 -54.6527 4 -54.3590 5 -55.8060 6 -54.4377 7 -56.5670 8 -56.6355 9 -55.3062 10 -53.7274 11 -53.7859 12 -53.6406 13 -53.6140 14 -53.8271 15 -54.1408 16 -54.0515 17 -53.6349 18 -53.7600 19 -53.9406 20 -54.0215 21 -55.3993 22 -56.3641 23 -54.8514 24 -55.0625 25 -54.8342 26 -55.0449 27 -55.0706 28 -53.2413 29 -53.1357 30 -57.2132 31 -57.5339 32 -55.6605 33 -54.3896 34 -54.5242 35 -54.2039 36 -54.3637 37 -55.0293 38 -56.3911 39 -54.8520 40 -54.3838 41 -54.1728 42 -54.2683 43 -54.0554 44 -55.4046 45 -60.6449 46 -60.6014 47 -54.6998 48 -54.6984 49 -54.7342 50 -54.5969 51 -56.1187 52 -54.3817 53 -57.1680 54 -57.0338 55 -55.4210 56 -53.7230 57 -53.8039 58 -53.7870 59 -53.6673 60 -54.0128 61 -54.4208 62 -55.2112 63 -55.0300 64 -54.9793 65 -54.6803 66 -55.1363 67 -56.1970 68 -56.3931 69 -54.7584 70 -54.8015 71 -54.9107 72 -55.0996 73 -54.8430 74 -52.8210 75 -53.5487 76 -57.3116 77 -57.1156 78 -55.4111 79 -54.1513 80 -54.1321 81 -53.9443 82 -54.0291 83 -54.6367 84 -55.7090 85 -54.5124 86 -54.0210 87 -53.8504 88 -54.0982 89 -53.9185 90 -55.2064 91 -60.0281 92 -60.1803 93 -54.6115 94 -54.5260 95 -54.5996 96 -54.4523 97 -56.2039 98 -54.5214 99 -56.9780 100 -56.8769 101 -55.8101 102 -54.3258 103 -54.3211 104 -54.4194 105 -54.3073 106 -54.4138 107 -54.7106 108 -54.5503 109 -54.2693 110 -54.2974 111 -54.4049 112 -54.5620 113 -56.0026 114 -55.9329 115 -54.3862 116 -54.4372 117 -54.2434 118 -54.4498 119 -54.8100 120 -53.7160 121 -53.6816 122 -56.5769 123 -55.8622 124 -55.8484 125 -54.4693 126 -54.5836 127 -54.8830 128 -54.8329 129 -55.4989 130 -56.6907 131 -55.1005 132 -54.4698 133 -54.4101 134 -54.3099 135 -54.1920 136 -55.6999 137 -60.3783 138 -60.4693 139 -55.1510 140 -54.8315 141 -54.6473 142 -54.9614 143 -56.3857 144 -54.6618 145 -57.1572 146 -57.5053 147 -55.9540 148 -54.3516 149 -54.2921 150 -54.5129 151 -54.3645 152 -54.5230 153 -54.6474 154 -54.3163 155 -54.1471 156 -54.2282 157 -54.0977 158 -54.1551 159 -55.7022 160 -56.2067 161 -54.8052 162 -54.7855 163 -54.8486 164 -54.9587 165 -54.7095 166 -53.7173 167 -53.5872 168 -57.1216 169 -56.8755 170 -54.9841 171 -53.6672 172 -53.7334 173 -53.7600 174 -53.8251 175 -54.2796 176 -55.8260 177 -54.6030 178 -54.1852 179 -53.9904 180 -54.0633 181 -53.9448 182 -55.3062 183 -60.0896 184 -60.1219 185 -54.8489 186 -54.7216 187 -54.7032 188 -54.6842 189 -56.0698 190 -54.6285 191 -57.0224 192 -57.0542 193 -55.5931 194 -54.1597 195 -54.1406 196 -54.2715 197 -54.1696 198 -54.3540 199 -54.5236 200 -54.6510 201 -54.5365 202 -54.7781 203 -54.4725 204 -54.6523 205 -56.1627 206 -56.5138 207 -54.7502 208 -54.8476 209 -55.1937 210 -55.3432 211 -54.9469 212 -53.1856 213 -53.5017 214 -57.5600 215 -57.1590 216 -55.5521 217 -53.8664 218 -54.4897 219 -54.1225 220 -54.3197 221 -54.9094 222 -55.4266 223 -54.5155 224 -54.1654 225 -54.1179 226 -53.5249 227 -53.6418 228 -55.3073 229 -58.2274 230 -59.6028 231 -54.9115 232 -54.6863 233 -54.4872 234 -54.7895 235 -56.1002 236 -54.4891 237 -56.9629 238 -57.0985 239 -55.5434 240 -54.0300 241 -53.9576 242 -54.0727 243 -54.0156 244 -54.0733 245 -54.3198 246 -54.2486 247 -54.1130 248 -54.1785 249 -54.1142 250 -54.1781 251 -55.4991 252 -56.1328 253 -54.6364 254 -54.6734 255 -54.9501 256 -55.1311 257 -54.9119 258 -53.4644 259 -53.5259 260 -57.4411 261 -57.2116 262 -56.0237 263 -54.7331 264 -55.0219 265 -54.6953 266 -55.4765 267 -56.7900 268 -57.2831 269 -54.7919 270 -54.0863 271 -54.0326 272 -54.1928 273 -54.0619 274 -54.2591 275 -59.2549 276 -60.2150 277 -37.8102 278 -37.5586 279 -37.7824 280 -37.2350 281 -37.3982 282 -37.5440 283 -37.2889 284 -37.2932 285 -37.2175 286 -37.6047 287 -37.8081 288 -38.0804 289 -37.9570 290 -38.1326 291 -36.5443 292 -36.5647 293 -36.6846 294 -37.2161 295 -36.9807 296 -36.9943 297 -37.7840 298 -37.5747 299 -37.5475 300 -37.8931 301 -37.3829 302 -37.8940 303 -37.7242 304 -37.3013 305 -37.9550 306 -37.9977 307 -38.0078 308 -37.4297 309 -37.3333 310 -37.4318 311 -36.8679 312 -38.2276 313 -37.4972 314 -38.2634 315 -38.3024 316 -37.8173 317 -38.2218 318 -38.2068 319 -36.6785 320 -36.3648 321 -36.1780 322 -37.4838 323 -37.2629 324 -37.6954 325 -37.4247 326 -37.4330 327 -37.1316 328 -37.3635 329 -37.0375 330 -37.2602 331 -37.5165 332 -37.1455 333 -37.5103 334 -37.7754 335 -37.8197 336 -37.8719 337 -37.7931 338 -37.9725 339 -37.7216 340 -37.6018 341 -37.5499 342 -37.7193 343 -38.0325 344 -38.1785 345 -38.1400 346 -37.6718 347 -37.1871 348 -37.1573 349 -36.9989 350 -37.0321 351 -37.1207 352 -37.0059 353 -37.8481 354 -38.0270 355 -37.8829 356 -37.7575 357 -37.5057 358 -37.4795 359 -37.5745 360 -37.2368 361 -37.9853 362 -37.8972 363 -38.1887 364 -37.7851 365 -37.8865 366 -38.0217 367 -37.7045 368 -37.7562 369 -37.5783 370 -37.6703 371 -38.0265 372 -37.9913 373 -38.3902 374 -37.9952 375 -37.4125 376 -37.3152 377 -37.3587 378 -37.1787 379 -37.0575 380 -37.1148 381 -37.3199 382 -37.1137 383 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18.15798 -0.060671 -0.088846 0.036279 5.93428 7.52562 0.85030 -0.068887 -0.011989 -0.117861 6.41315 8.98136 -0.61562 -0.097213 0.158972 -0.145271 4.44689 8.58046 15.30022 -0.084339 0.119428 -0.059068 6.61579 8.58215 15.37991 -0.049846 -0.175436 -0.169860 5.59458 6.96655 14.34727 -0.120210 -0.057845 -0.011744 14.03149 3.71853 6.67393 -0.082242 0.315910 -0.280256 12.18209 2.64061 6.53497 0.142867 -0.058960 0.281965 12.33292 4.30974 7.85306 -0.159075 0.137800 0.065613 11.92998 0.42720 7.89415 0.011464 -0.063643 0.095368 13.06198 0.10639 9.71792 -0.076847 -0.028119 0.088298 11.43610 1.47628 9.77086 0.027019 -0.037240 -0.098489 6.15515 1.64159 4.90109 0.135745 0.223932 -0.430223 6.97063 3.48542 4.28350 -0.027012 0.518887 -0.021196 7.47894 1.80741 3.04098 0.234275 0.193601 -0.156441 9.12118 4.12783 2.81959 -0.378313 0.296671 0.022340 8.65721 5.02597 4.77432 0.597887 -0.726258 -0.430769 11.12905 1.13555 5.37277 0.205781 -0.440950 -0.223555 1.80988 3.43834 18.14888 -0.297810 0.035027 -0.018673 1.99762 2.33357 1.79757 -0.207598 -0.068894 -0.714779 2.25074 1.37220 -0.05423 0.075284 -0.037385 0.009409 18.03524 1.86235 2.04024 -0.075517 0.079498 0.646200 17.15926 -0.04564 0.57866 -0.106567 0.047583 -0.029388 0.87135 -0.12607 1.36153 -0.214302 -0.029101 -0.364169 ----------------------------------------------------------------------------------- total drift: -0.030256 0.037571 -0.053935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3537.0060562336 eV energy without entropy= -3537.0156981328 energy(sigma->0) = -3537.00927020 d Force = 0.2694433E+00[-0.575E-02, 0.545E+00] d Energy = 0.2682519E+00 0.119E-02 d Force = 0.2118868E+03[ 0.211E+03, 0.213E+03] d Ewald = 0.2118856E+03 0.116E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5968867E+00 (-0.1804699E+02) number of electron 1801.9999642 magnetization augmentation part 100.8376174 magnetization free energy = -0.353760293415E+04 energy without entropy= -0.353763042118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.4216514E+00 (-0.5040376E+00) number of electron 1801.9999640 magnetization augmentation part 100.8501570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 0.8470 free energy = -0.353802458556E+04 energy without entropy= -0.353803989844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2318198E-01 (-0.1231786E-01) number of electron 1801.9999641 magnetization augmentation part 100.8364525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 1.1094 1.5181 free energy = -0.353800140358E+04 energy without entropy= -0.353802071397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.4889725E-02 (-0.7458827E-02) number of electron 1801.9999641 magnetization augmentation part 100.8292981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 2.1692 0.9387 0.7327 free energy = -0.353799651386E+04 energy without entropy= -0.353800701568E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.6418315E-03 (-0.3358805E-02) number of electron 1801.9999641 magnetization augmentation part 100.8305409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 2.3095 0.8074 0.8074 0.6538 free energy = -0.353799715569E+04 energy without entropy= -0.353801990808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 6) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.8670545E-03 (-0.7173909E-03) number of electron 1801.9999641 magnetization augmentation part 100.8294330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 2.4033 1.0988 1.0988 0.7513 0.5014 free energy = -0.353799628864E+04 energy without entropy= -0.353801014049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 7) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1863079E-03 (-0.3819727E-03) number of electron 1801.9999641 magnetization augmentation part 100.8321917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 2.3785 1.1428 1.1428 0.7165 0.7165 0.4726 free energy = -0.353799610233E+04 energy without entropy= -0.353801475242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 8) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.6127694E-04 (-0.5720774E-04) number of electron 1801.9999641 magnetization augmentation part 100.8314604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 2.4114 1.0407 1.0407 1.1932 1.1932 0.6317 0.4672 free energy = -0.353799604105E+04 energy without entropy= -0.353801225727E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 9) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.2082306E-04 (-0.2368323E-04) number of electron 1801.9999641 magnetization augmentation part 100.8317065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.4956 1.6379 1.0356 1.0356 1.0692 0.7341 0.6622 0.4638 free energy = -0.353799602023E+04 energy without entropy= -0.353801323950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 10) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.6990100E-05 (-0.7791188E-05) number of electron 1801.9999641 magnetization augmentation part 100.8317065 magnetization free energy = -0.353799602722E+04 energy without entropy= -0.353801251188E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5559 2 -54.4349 3 -54.5940 4 -54.2820 5 -55.7557 6 -54.3816 7 -56.5332 8 -56.6193 9 -55.2798 10 -53.7147 11 -53.7796 12 -53.6202 13 -53.6091 14 -53.8111 15 -54.1463 16 -54.0655 17 -53.6549 18 -53.7820 19 -53.9530 20 -54.0406 21 -55.4179 22 -56.3580 23 -54.8406 24 -55.0549 25 -54.8187 26 -55.0316 27 -55.0563 28 -53.2545 29 -53.1346 30 -57.2090 31 -57.5281 32 -55.6569 33 -54.3905 34 -54.5218 35 -54.2065 36 -54.3638 37 -55.0268 38 -56.3967 39 -54.8656 40 -54.3855 41 -54.1699 42 -54.2744 43 -54.0710 44 -55.4258 45 -60.6522 46 -60.6092 47 -54.7350 48 -54.7233 49 -54.7537 50 -54.6084 51 -56.1223 52 -54.4032 53 -57.1770 54 -56.9775 55 -55.4074 56 -53.7225 57 -53.8017 58 -53.7868 59 -53.6561 60 -54.0219 61 -54.4246 62 -55.1778 63 -55.0102 64 -54.9616 65 -54.6719 66 -55.1142 67 -56.2016 68 -56.4145 69 -54.7746 70 -54.8218 71 -54.9319 72 -55.1241 73 -54.8662 74 -52.8741 75 -53.5448 76 -57.3025 77 -57.1176 78 -55.4401 79 -54.1720 80 -54.1523 81 -53.9615 82 -54.0365 83 -54.6509 84 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1.86233 2.09383 -0.043539 0.005420 -0.742994 17.14989 -0.04277 0.58401 -0.081881 0.092330 -0.116284 0.86008 -0.14302 1.35113 -0.071121 -0.058105 -0.308249 ----------------------------------------------------------------------------------- total drift: -0.070459 0.061841 -0.022488 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3537.9960272191 eV energy without entropy= -3538.0125118793 energy(sigma->0) = -3538.00152211 d Force = 0.9939803E+00[ 0.585E+00, 0.140E+01] d Energy = 0.9899710E+00 0.401E-02 d Force = 0.2835465E+03[ 0.282E+03, 0.285E+03] d Ewald = 0.2835388E+03 0.776E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.989971 1 .order -0.993980 -1.402532 -0.585428 (g-gl).g = 0.666E+01 g.g = 0.654E+01 gl.gl = 0.634E+01 g(Force) = 0.654E+01 g(Stress)= 0.000E+00 ortho =-0.284E-01 gamma = 1.05067 trial = 0.21546 opt step = 0.37824 (harmonic = 0.36982) maximal distance =0.09406797 next E = -3538.215448 (d E = -1.20939) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3250968E-02 (-0.1029272E+02) number of electron 1801.9999793 magnetization augmentation part 100.8194903 magnetization free energy = -0.353799276926E+04 energy without entropy= -0.353802218022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.2353620E+00 (-0.2810777E+00) number of electron 1801.9999792 magnetization augmentation part 100.8273244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 0.8519 free energy = -0.353822813122E+04 energy without entropy= -0.353825109105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1288237E-01 (-0.6939539E-02) number of electron 1801.9999792 magnetization augmentation part 100.8181328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.0852 1.5783 free energy = -0.353821524885E+04 energy without entropy= -0.353823894385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.2804856E-02 (-0.3901468E-02) number of electron 1801.9999792 magnetization augmentation part 100.8152409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.1960 0.9079 0.7889 free energy = -0.353821244399E+04 energy without entropy= -0.353823380388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 5) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.4912996E-03 (-0.1520621E-02) number of electron 1801.9999792 magnetization augmentation part 100.8154447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 2.3291 0.8441 0.8441 0.7340 free energy = -0.353821293529E+04 energy without entropy= -0.353823745589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.3403800E-03 (-0.3733404E-03) number of electron 1801.9999792 magnetization augmentation part 100.8149651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 2.3958 1.1086 1.1086 0.7613 0.5496 free energy = -0.353821259491E+04 energy without entropy= -0.353823356368E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 7) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.7540378E-04 (-0.1704613E-03) number of electron 1801.9999792 magnetization augmentation part 100.8162030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.3774 1.1475 1.1475 0.7537 0.7537 0.5053 free energy = -0.353821251951E+04 energy without entropy= -0.353823635396E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 8) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.2626520E-04 (-0.2400036E-04) number of electron 1801.9999792 magnetization augmentation part 100.8156400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 2.4302 1.0500 1.0500 1.2165 1.2165 0.6671 0.4870 free energy = -0.353821249324E+04 energy without entropy= -0.353823469022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 9) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.2020926E-05 (-0.1141539E-04) number of electron 1801.9999792 magnetization augmentation part 100.8159975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.5010 1.6837 1.0276 1.0276 1.0498 0.7974 0.6786 0.4844 free energy = -0.353821249122E+04 energy without entropy= -0.353823536913E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.7799550E-05 (-0.3265110E-05) number of electron 1801.9999792 magnetization augmentation part 100.8159975 magnetization free energy = -0.353821249902E+04 energy without entropy= -0.353823497080E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.4912 2 -54.3697 3 -54.5472 4 -54.2210 5 -55.7154 6 -54.3370 7 -56.5074 8 -56.6084 9 -55.2586 10 -53.7045 11 -53.7742 12 -53.6046 13 -53.6053 14 -53.7992 15 -54.1508 16 -54.0769 17 -53.6709 18 -53.7998 19 -53.9630 20 -54.0559 21 -55.4326 22 -56.3538 23 -54.8327 24 -55.0495 25 -54.8075 26 -55.0221 27 -55.0460 28 -53.2647 29 -53.1343 30 -57.2070 31 -57.5242 32 -55.6550 33 -54.3921 34 -54.5206 35 -54.2091 36 -54.3645 37 -55.0254 38 -56.4009 39 -54.8751 40 -54.3861 41 -54.1670 42 -54.2779 43 -54.0814 44 -55.4403 45 -60.6577 46 -60.6153 47 -54.7593 48 -54.7411 49 -54.7677 50 -54.6162 51 -56.1240 52 -54.4186 53 -57.1818 54 -56.9416 55 -55.3971 56 -53.7223 57 -53.8006 58 -53.7865 59 -53.6477 60 -54.0297 61 -54.4281 62 -55.1533 63 -54.9951 64 -54.9473 65 -54.6660 66 -55.0961 67 -56.2050 68 -56.4316 69 -54.7877 70 -54.8380 71 -54.9488 72 -55.1435 73 -54.8843 74 -52.9165 75 -53.5426 76 -57.2971 77 -57.1204 78 -55.4626 79 -54.1881 80 -54.1682 81 -53.9752 82 -54.0428 83 -54.6623 84 -55.7243 85 -54.5378 86 -54.0406 87 -53.8837 88 -54.1231 89 -53.9659 90 -55.2489 91 -60.0600 92 -60.2035 93 -54.6239 94 -54.5435 95 -54.6238 96 -54.4635 97 -56.2221 98 -54.5268 99 -56.9424 100 -56.8971 101 -55.8416 102 -54.3491 103 -54.3615 104 -54.4419 105 -54.3390 106 -54.4470 107 -54.7278 108 -54.5457 109 -54.2558 110 -54.2822 111 -54.3969 112 -54.5451 113 -55.9959 114 -55.9362 115 -54.3922 116 -54.4443 117 -54.2334 118 -54.4299 119 -54.7858 120 -53.7271 121 -53.7232 122 -56.6135 123 -55.8522 124 -55.8814 125 -54.4935 126 -54.6128 127 -54.9094 128 -54.8619 129 -55.5264 130 -56.7050 131 -55.1109 132 -54.4794 133 -54.4112 134 -54.3305 135 -54.2247 136 -55.7134 137 -60.3928 138 -60.4776 139 -55.1481 140 -54.7979 141 -54.6248 142 -54.9448 143 -56.3757 144 -54.6490 145 -57.2394 146 -57.4121 147 -55.9579 148 -54.3571 149 -54.3008 150 -54.5069 151 -54.3653 152 -54.5292 153 -54.6568 154 -54.3289 155 -54.1587 156 -54.2410 157 -54.1141 158 -54.1664 159 -55.7126 160 -56.2312 161 -54.8344 162 -54.8121 163 -54.8731 164 -54.9956 165 -54.7431 166 -53.7400 167 -53.5965 168 -57.0519 169 -56.8846 170 -55.0166 171 -53.6815 172 -53.7298 173 -53.7813 174 -53.8230 175 -54.2805 176 -55.7874 177 -54.5604 178 -54.1491 179 -53.9655 180 -54.0156 181 -53.9012 182 -55.2830 183 -60.0530 184 -60.1153 185 -54.8519 186 -54.7339 187 -54.7175 188 -54.6923 189 -56.0891 190 -54.6360 191 -56.9745 192 -57.0521 193 -55.5995 194 -54.1608 195 -54.1415 196 -54.2818 197 -54.1824 198 -54.3589 199 -54.5260 200 -54.6519 201 -54.5329 202 -54.7765 203 -54.4816 204 -54.6602 205 -56.1718 206 -56.5666 207 -54.8098 208 -54.8979 209 -55.2588 210 -55.4214 211 -55.0258 212 -53.1769 213 -53.4985 214 -57.6056 215 -57.1785 216 -55.6565 217 -53.8908 218 -54.6186 219 -54.1833 220 -54.3632 221 -54.9397 222 -55.4381 223 -54.5681 224 -54.2266 225 -54.1735 226 -53.6137 227 -53.7032 228 -55.3849 229 -58.2478 230 -59.6759 231 -54.9028 232 -54.6609 233 -54.4503 234 -54.7649 235 -56.0799 236 -54.4484 237 -56.9755 238 -57.1134 239 -55.5508 240 -54.0343 241 -53.9648 242 -54.0778 243 -54.0227 244 -54.0781 245 -54.3163 246 -54.2513 247 -54.1167 248 -54.1828 249 -54.1193 250 -54.1813 251 -55.5014 252 -56.1441 253 -54.6608 254 -54.6976 255 -54.9679 256 -55.1520 257 -54.9322 258 -53.4636 259 -53.5284 260 -57.4490 261 -57.1852 262 -56.0207 263 -54.7125 264 -55.0049 265 -54.6697 266 -55.4152 267 -56.7422 268 -57.2190 269 -54.8217 270 -54.0712 271 -54.0363 272 -54.1890 273 -54.0811 274 -54.2680 275 -59.2201 276 -60.2253 277 -37.6797 278 -37.4906 279 -37.7107 280 -37.0694 281 -37.2690 282 -37.4341 283 -37.2179 284 -37.4085 285 -37.3482 286 -37.5182 287 -37.7804 288 -38.0326 289 -37.9618 290 -38.1352 291 -36.6021 292 -36.6024 293 -36.6804 294 -37.1694 295 -37.0122 296 -36.9989 297 -37.8107 298 -37.5973 299 -37.5129 300 -37.8931 301 -37.3023 302 -37.8836 303 -37.7245 304 -37.2780 305 -37.9895 306 -37.9776 307 -37.9891 308 -37.5103 309 -37.2623 310 -37.4219 311 -36.9889 312 -38.2394 313 -37.5132 314 -38.0924 315 -38.3247 316 -37.8998 317 -38.2777 318 -38.2960 319 -36.6611 320 -36.5508 321 -36.2250 322 -37.4046 323 -37.2515 324 -37.6315 325 -37.4801 326 -37.4594 327 -37.1654 328 -37.4295 329 -37.0306 330 -37.2934 331 -37.5672 332 -37.1531 333 -37.4946 334 -37.8990 335 -37.7929 336 -37.9383 337 -37.8097 338 -38.0532 339 -37.7225 340 -37.5918 341 -37.5554 342 -37.7092 343 -38.0313 344 -38.0763 345 -38.0914 346 -37.7414 347 -37.1703 348 -37.1528 349 -37.0067 350 -37.0382 351 -37.1729 352 -37.0274 353 -37.8260 354 -38.0110 355 -37.8501 356 -37.8042 357 -37.5145 358 -37.4827 359 -37.5713 360 -37.2731 361 -38.0293 362 -37.8981 363 -38.1587 364 -37.8043 365 -37.9110 366 -37.9768 367 -37.6747 368 -37.7671 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523 -81.6825 524 -77.5322 525 -82.3911 526 -81.6729 527 -82.0108 528 -80.4699 529 -81.4320 530 -80.9385 E-fermi : 0.3751 XC(G=0): -7.2788 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.9878 2.00000 2 -28.8697 2.00000 3 -28.8428 2.00000 4 -28.8072 2.00000 5 -28.7811 2.00000 6 -28.7116 2.00000 7 -28.5146 2.00000 8 -28.4774 2.00000 9 -28.3971 2.00000 10 -28.3285 2.00000 11 -27.5137 2.00000 12 -27.0843 2.00000 13 -26.7215 2.00000 14 -26.6415 2.00000 15 -26.5454 2.00000 16 -26.5108 2.00000 17 -26.5017 2.00000 18 -26.4482 2.00000 19 -26.3997 2.00000 20 -26.3938 2.00000 21 -26.3920 2.00000 22 -26.3393 2.00000 23 -26.3246 2.00000 24 -26.2687 2.00000 25 -26.2560 2.00000 26 -26.0875 2.00000 27 -26.0868 2.00000 28 -26.0614 2.00000 29 -26.0186 2.00000 30 -26.0059 2.00000 31 -25.8576 2.00000 32 -25.7537 2.00000 33 -25.5523 2.00000 34 -25.0987 2.00000 35 -24.6162 2.00000 36 -23.2247 2.00000 37 -23.2163 2.00000 38 -23.1279 2.00000 39 -23.0740 2.00000 40 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-0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 27911.76799 -6957.99172 5205.16507 -747.47059 -705.38109 -683.00687 Hartree 55840.00536 18248.33818 33270.88888 894.54405 -431.25385 -1082.36593 E(xc) -7465.32876 -7447.45051 -7461.85902 -9.84371 -2.69811 3.62861 Local ************-33664.82438-61113.67454 -339.25014 1031.00233 1819.89754 n-local -3903.37910 -3921.18815 -3929.80549 4.92915 11.28194 0.64552 augment 808.96419 805.68492 806.77500 3.70833 3.17644 1.75809 Kinetic 30957.91537 30615.57418 30972.15157 198.49647 107.71768 -68.29088 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 52.7311238 50.5138972 122.0128373 5.1135768 13.8453187 -7.7339125 in kB 13.7692553 13.1902887 31.8602334 1.3352673 3.6153170 -2.0194945 external PRESSURE = 19.6065925 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.110E+03 -.124E+03 -.116E+03 0.109E+03 0.123E+03 0.116E+03 0.759E+00 0.649E+00 0.336E+00 -.407E-04 -.943E-03 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2.30998 0.146592 0.235033 0.324459 6.72168 4.39653 8.56559 -0.104227 0.176167 -0.265773 6.50142 3.33090 6.38420 -0.295828 -0.131991 -0.035582 10.39158 1.61775 6.82846 0.180777 -0.165119 0.053690 10.71603 3.02049 8.78394 0.195094 -0.063937 0.147549 12.12769 4.57362 12.84726 -0.046004 0.087407 0.066446 7.43242 6.22984 13.39006 -0.026238 0.126919 0.284299 11.54391 6.00658 14.80659 0.086368 0.175971 0.167173 7.94059 10.04072 11.56864 0.040423 -0.053440 -0.000889 7.79629 7.95409 12.77959 0.267365 0.017191 -0.083182 10.41902 9.50063 15.82846 -0.071851 0.099828 -0.021087 10.18826 11.75762 14.81480 0.041657 0.069923 -0.035803 6.76890 14.12739 8.64160 -0.002259 -0.082256 -0.178563 8.85623 13.67356 9.88993 -0.051287 -0.004684 -0.054543 6.58121 11.49499 12.83929 0.016458 0.078500 -0.025815 4.52872 11.82705 11.49494 -0.005114 -0.022713 0.013950 4.32256 17.78670 9.30472 0.123654 -0.104474 -0.151142 4.98261 15.53361 8.33702 -0.090240 -0.106801 -0.060319 2.69835 13.54282 11.42834 -0.032451 -0.086594 -0.002968 11.30007 12.11325 12.07597 0.060509 -0.005654 -0.012346 10.62844 13.18406 10.84038 -0.021369 0.047396 -0.021746 10.40097 11.41626 10.71813 -0.028886 0.009853 -0.049993 8.35005 13.57353 13.85409 -0.003313 0.029635 -0.005515 9.26960 14.49066 12.63459 -0.027747 0.031355 -0.046447 10.12855 13.52578 13.84232 0.045191 0.048367 -0.001178 2.80570 1.80018 16.13033 -0.138415 0.164705 0.103365 3.21143 1.19183 13.79719 -0.180493 -0.154007 0.159390 17.85124 17.39411 13.45130 -0.386478 -0.596886 -0.125162 17.83925 -0.86630 15.94273 -0.065882 0.440017 -0.366891 14.06907 3.67100 1.31832 0.042920 -0.058255 0.114076 15.69906 1.92704 1.41651 0.236070 -0.049193 0.042345 0.13528 4.37820 17.64112 -0.334633 0.088532 -0.211333 16.71233 5.96162 17.12666 -0.138560 -0.167233 0.297557 17.98219 1.78257 8.65067 0.485917 0.441499 -0.025309 14.47617 5.74807 18.27616 -0.339553 0.095719 -0.030301 17.16563 4.30010 9.11294 -0.175151 1.139230 2.093460 0.59283 1.36226 6.10072 1.309567 -1.395558 -0.694898 16.96538 4.50217 2.77092 0.127982 0.072134 -0.069760 5.92629 17.45885 -0.04380 0.029249 0.249399 0.045704 2.00366 12.24677 17.60089 0.078109 -0.392673 -0.130648 1.49888 16.40310 15.66696 0.139512 -0.268624 -0.021507 14.52118 11.67966 7.51016 0.144687 0.237191 -0.057607 13.95754 16.16009 8.64334 0.421577 -1.507258 -0.955929 14.98937 16.59173 3.34953 -0.063501 -0.231914 0.122330 12.06764 7.28762 5.75115 -0.070303 0.528615 0.281560 6.33347 10.13058 6.23759 0.435660 -0.078905 -0.018999 10.31831 12.41829 6.56584 -0.309429 -0.406344 -0.110659 3.21272 3.14824 8.40034 0.594993 0.061295 0.376839 6.59912 0.70641 10.46392 0.287288 0.091009 -0.121046 4.66413 2.64729 14.50824 0.045158 -0.255697 0.142575 13.35780 1.53581 13.50914 -0.286718 -0.050041 -0.214760 0.60123 0.03181 17.47284 -0.259864 0.333720 0.908872 17.71783 4.96148 14.03003 0.017206 0.569741 -0.197598 9.08731 1.46916 0.02760 -0.928437 -0.397563 0.753894 12.03263 4.46677 16.49149 -0.259494 -0.452541 0.128576 15.00363 -0.31019 17.50800 -0.071753 -0.137997 0.023481 18.09058 9.19007 16.14178 0.020543 -0.151283 0.007883 13.61967 5.19221 14.27368 0.053085 0.294316 -0.074618 16.44750 7.30039 11.22941 -0.560721 -0.321786 1.072972 17.52567 17.76907 4.10197 0.225207 -0.452777 0.520832 17.96888 15.78294 8.32543 0.083277 -0.062536 0.005097 2.79031 12.58981 5.49172 0.017429 -0.131544 -0.008817 12.98416 9.29364 2.10295 -0.113641 0.126883 0.021491 12.05523 14.55784 5.73094 -0.262456 -0.236324 -0.508479 10.11969 14.13171 1.50702 0.088376 0.039856 0.134706 11.41803 4.19163 10.14448 -0.246496 0.156298 0.141492 6.95890 5.27147 10.67781 -0.383163 0.092970 -0.105223 9.37819 7.37340 14.96943 0.064414 0.141742 0.203946 4.34021 13.22418 9.30491 -0.037743 0.069420 0.065537 2.97104 0.92613 11.37027 -0.050807 -1.226770 0.052578 1.18485 15.37582 13.21808 -0.151843 -0.229210 0.062053 1.23727 14.23893 16.52611 0.043867 0.041473 -0.169786 17.95007 2.48862 7.90885 0.089775 -0.460754 0.475016 8.16743 11.63132 6.03039 -0.067239 -0.281451 0.173792 14.32971 13.82565 8.51018 -0.024600 -0.009547 -0.011148 0.40092 3.50979 15.59897 0.098013 0.759950 -0.728031 5.12875 1.84573 8.96689 0.271864 -0.196112 -0.052098 14.81431 6.03288 12.43848 -0.064242 -0.003273 -0.143314 10.12892 3.21322 17.13251 -0.135280 -0.020282 -0.102845 10.93929 14.79230 3.64538 0.028480 0.026868 0.147592 17.54726 17.11264 6.40569 -0.032208 -0.167252 0.309876 1.93917 17.52758 12.55927 0.087792 -0.076515 -0.387533 9.05340 4.41779 10.03864 -0.341612 0.019974 0.099266 12.18866 12.76298 14.52023 -0.027942 0.135982 0.022549 13.55963 12.77840 16.21960 0.050452 0.153764 -0.009317 13.45120 14.50287 14.89920 0.087379 0.048538 0.015994 15.31540 10.28513 13.51265 -0.173249 0.010000 0.180836 14.13422 10.45806 15.35723 -0.023802 0.105889 0.068216 13.12983 10.55248 13.48411 0.016808 0.029930 0.060726 3.32610 17.14165 3.38865 0.065079 -0.387079 0.088495 4.06897 15.11677 3.12091 -0.200513 0.022917 0.088924 3.10295 15.76001 5.04506 -0.110532 0.009731 0.203160 6.67553 16.60761 2.79394 -0.073879 -0.135290 -0.082237 5.39716 -0.03290 3.37130 -0.290616 0.012796 -0.208286 7.07422 17.76037 4.63457 0.004125 -0.230310 -0.314069 4.31188 8.62267 18.15314 -0.257549 -0.063092 0.027418 5.93964 7.53090 0.83538 0.010547 0.005749 -0.152235 6.39563 8.99686 -0.63426 0.053656 0.170205 -0.163507 4.45096 8.58995 15.28924 -0.030462 0.014815 -0.032770 6.62124 8.57253 15.36095 -0.102963 -0.211239 -0.148064 5.58588 6.96262 14.33705 -0.163158 -0.080722 -0.022951 14.01812 3.73154 6.66293 -0.028987 0.282214 -0.267628 12.19131 2.62506 6.55280 -0.209579 -0.288890 -0.072085 12.32464 4.29753 7.86584 -0.104414 0.131590 0.040806 11.94897 0.43309 7.89796 -0.071944 -0.086344 -0.012455 13.07086 0.11274 9.71946 -0.052412 0.018517 0.155316 11.45285 1.49572 9.76487 -0.015655 -0.065361 -0.046108 6.14673 1.63184 4.87660 0.187752 0.424959 -0.444073 6.99673 3.48207 4.29073 -0.272242 0.666301 0.040326 7.49810 1.82188 3.03823 0.205205 0.148373 -0.216707 9.11467 4.16238 2.83080 -0.310749 0.281255 -0.545776 8.67683 4.99931 4.78547 0.465033 -0.406155 -0.239858 11.14175 1.10281 5.36704 0.127308 -0.568661 -0.032682 1.79550 3.42321 18.15423 -0.313804 0.461258 0.173575 2.00433 2.31064 1.81702 -0.142981 0.144294 -0.556121 2.24346 1.39656 -0.04129 0.267736 -1.004874 -0.387099 18.06825 1.86231 2.13431 -0.066249 -0.055280 -1.513935 17.14281 -0.04060 0.58805 -0.060665 0.127812 -0.181294 0.85156 -0.15583 1.34327 0.036527 -0.078695 -0.262310 ----------------------------------------------------------------------------------- total drift: -0.116655 0.047230 -0.007713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3538.2124990214 eV energy without entropy= -3538.2349708023 energy(sigma->0) = -3538.21998962 d Force = 0.2177910E+00[-0.672E-02, 0.442E+00] d Energy = 0.2164718E+00 0.132E-02 d Force = 0.2119842E+03[ 0.211E+03, 0.213E+03] d Ewald = 0.2119815E+03 0.275E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5093552E+00 (-0.2017418E+02) number of electron 1801.9999851 magnetization augmentation part 100.8165607 magnetization free energy = -0.353872184646E+04 energy without entropy= -0.353876071927E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.4293264E+00 (-0.5324854E+00) number of electron 1801.9999850 magnetization augmentation part 100.8452242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 0.8583 free energy = -0.353915117284E+04 energy without entropy= -0.353918088022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2455114E-01 (-0.1535776E-01) number of electron 1801.9999850 magnetization augmentation part 100.8235970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 1.0599 1.4490 free energy = -0.353912662170E+04 energy without entropy= -0.353916014171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3804558E-02 (-0.9902838E-02) number of electron 1801.9999850 magnetization augmentation part 100.8162380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.1273 0.9655 0.6385 free energy = -0.353912281714E+04 energy without entropy= -0.353914627835E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.8548833E-03 (-0.5489508E-02) number of electron 1801.9999850 magnetization augmentation part 100.8192183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 2.2797 0.8290 0.8290 0.5519 free energy = -0.353912196226E+04 energy without entropy= -0.353915682770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 6) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.9016892E-03 (-0.8936302E-03) number of electron 1801.9999850 magnetization augmentation part 100.8160707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 2.3699 1.1040 1.1040 0.7277 0.5062 free energy = -0.353912106057E+04 energy without entropy= -0.353915010289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1374538E-03 (-0.3889198E-03) number of electron 1801.9999850 magnetization augmentation part 100.8180196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.3643 1.1390 1.1390 0.7193 0.7193 0.5116 free energy = -0.353912092311E+04 energy without entropy= -0.353915158788E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 8) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.5389153E-04 (-0.4743805E-04) number of electron 1801.9999850 magnetization augmentation part 100.8179133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 2.4486 1.5125 1.0494 1.0494 1.0772 0.6340 0.5085 free energy = -0.353912086922E+04 energy without entropy= -0.353915087721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.1171797E-04 (-0.2901484E-04) number of electron 1801.9999850 magnetization augmentation part 100.8182108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 2.5067 1.7365 1.0006 1.0006 1.0387 0.5064 0.7866 0.6773 free energy = -0.353912085750E+04 energy without entropy= -0.353915121084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 10) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2704925E-05 (-0.4888354E-05) number of electron 1801.9999850 magnetization augmentation part 100.8182108 magnetization free energy = -0.353912086021E+04 energy without entropy= -0.353915094620E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5607 2 -54.4405 3 -54.6015 4 -54.2652 5 -55.7697 6 -54.3842 7 -56.5200 8 -56.6421 9 -55.2696 10 -53.7264 11 -53.7972 12 -53.6193 13 -53.6250 14 -53.8114 15 -54.1565 16 -54.0828 17 -53.6803 18 -53.8100 19 -53.9668 20 -54.0607 21 -55.4349 22 -56.3355 23 -54.8185 24 -55.0315 25 -54.7844 26 -55.0025 27 -55.0310 28 -53.2630 29 -53.1325 30 -57.2175 31 -57.4979 32 -55.6367 33 -54.3833 34 -54.5051 35 -54.1943 36 -54.3492 37 -55.0031 38 -56.3761 39 -54.8625 40 -54.3802 41 -54.1622 42 -54.2708 43 -54.0724 44 -55.4274 45 -60.6470 46 -60.6065 47 -54.7368 48 -54.7197 49 -54.7454 50 -54.5858 51 -56.0959 52 -54.3950 53 -57.1658 54 -56.9532 55 -55.3826 56 -53.7167 57 -53.7951 58 -53.7908 59 -53.6323 60 -54.0374 61 -54.4093 62 -55.0991 63 -54.9806 64 -54.9127 65 -54.6522 66 -55.0613 67 -56.1983 68 -56.4129 69 -54.7731 70 -54.8242 71 -54.9272 72 -55.1227 73 -54.8611 74 -52.9543 75 -53.5351 76 -57.3004 77 -57.1175 78 -55.4697 79 -54.2012 80 -54.1805 81 -53.9847 82 -54.0435 83 -54.6661 84 -55.7328 85 -54.5550 86 -54.0642 87 -53.9194 88 -54.1373 89 -53.9878 90 -55.2792 91 -60.0772 92 -60.2177 93 -54.6316 94 -54.5498 95 -54.6206 96 -54.4652 97 -56.2119 98 -54.5306 99 -56.9909 100 -56.9065 101 -55.8297 102 -54.3340 103 -54.3550 104 -54.4320 105 -54.3373 106 -54.4450 107 -54.7228 108 -54.5335 109 -54.2393 110 -54.2655 111 -54.3863 112 -54.5300 113 -55.9852 114 -55.9429 115 -54.4130 116 -54.4534 117 -54.2442 118 -54.4306 119 -54.7764 120 -53.7158 121 -53.7215 122 -56.5943 123 -55.8139 124 -55.8724 125 -54.4885 126 -54.6049 127 -54.8927 128 -54.8560 129 -55.5211 130 -56.6944 131 -55.1066 132 -54.4771 133 -54.4168 134 -54.3254 135 -54.2233 136 -55.7184 137 -60.3921 138 -60.4673 139 -55.1575 140 -54.8044 141 -54.6256 142 -54.9481 143 -56.3805 144 -54.6516 145 -57.2356 146 -57.4037 147 -55.9543 148 -54.3532 149 -54.2969 150 -54.4956 151 -54.3565 152 -54.5231 153 -54.6471 154 -54.3178 155 -54.1475 156 -54.2275 157 -54.1063 158 -54.1539 159 -55.6972 160 -56.2048 161 -54.8113 162 -54.7872 163 -54.8420 164 -54.9616 165 -54.7141 166 -53.7368 167 -53.5843 168 -57.0459 169 -56.8771 170 -55.0180 171 -53.6911 172 -53.7361 173 -53.7823 174 -53.8271 175 -54.2868 176 -55.8160 177 -54.5837 178 -54.1787 179 -53.9918 180 -54.0378 181 -53.9303 182 -55.3060 183 -60.0665 184 -60.1450 185 -54.8309 186 -54.7149 187 -54.7006 188 -54.6711 189 -56.0737 190 -54.6248 191 -56.9887 192 -57.0391 193 -55.5898 194 -54.1507 195 -54.1359 196 -54.2753 197 -54.1794 198 -54.3548 199 -54.5298 200 -54.6538 201 -54.5351 202 -54.7788 203 -54.4838 204 -54.6631 205 -56.1747 206 -56.5755 207 -54.8290 208 -54.9051 209 -55.2727 210 -55.4432 211 -55.0460 212 -53.1905 213 -53.4953 214 -57.6311 215 -57.2053 216 -55.7185 217 -53.9163 218 -54.7288 219 -54.2208 220 -54.3917 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0.40265 3.51239 15.58654 0.117914 0.558442 -0.519713 5.13635 1.85075 8.95963 0.094333 -0.146760 -0.241281 14.80786 6.04006 12.43542 -0.118400 -0.054374 -0.157684 10.12508 3.21623 17.12508 -0.063811 -0.039275 -0.099450 10.92982 14.79758 3.64741 0.056814 -0.092989 0.132868 17.55316 17.10998 6.41505 -0.136660 -0.007145 0.117820 1.92825 17.52970 12.53571 -0.073176 0.141431 -0.081940 9.04295 4.42546 10.04008 -0.230845 -0.092725 -0.045684 12.19010 12.77422 14.52440 -0.074257 0.111395 0.022331 13.56292 12.78758 16.22163 0.041705 0.131560 0.071812 13.45732 14.50970 14.90009 0.083789 0.064524 0.027142 15.30889 10.28241 13.51912 -0.114343 -0.039318 0.164067 14.13192 10.46537 15.36331 -0.045570 0.057067 0.137911 13.12718 10.55512 13.49010 -0.034240 0.013914 0.045181 3.31449 17.12504 3.39376 -0.017044 -0.245681 -0.000594 4.05098 15.10021 3.13592 -0.205428 0.001876 0.047007 3.09804 15.76156 5.06242 -0.119805 -0.005722 0.190602 6.66170 16.59704 2.78282 -0.072876 -0.094176 0.041079 5.38371 -0.04645 3.37173 -0.316288 0.012755 -0.227469 7.06550 17.75620 4.62500 0.089821 -0.257174 -0.341675 4.30990 8.61935 18.15075 -0.291978 -0.073201 0.009879 5.94277 7.53393 0.82517 0.051522 0.028124 -0.168358 6.38641 9.00762 -0.64671 0.043622 0.096504 -0.146132 4.45288 8.59547 15.28266 0.028309 -0.038501 -0.023751 6.62308 8.56459 15.34851 -0.005435 -0.130104 -0.156892 5.57903 6.95945 14.33102 -0.165642 -0.086254 -0.054409 14.01025 3.74224 6.65355 -0.114827 0.182765 -0.171316 12.19399 2.61286 6.56198 -0.267970 -0.316024 -0.128944 12.31873 4.29223 7.87352 -0.015028 0.010210 -0.002356 11.95880 0.43537 7.89995 -0.042248 -0.019879 0.025092 13.07523 0.11653 9.72219 -0.023172 0.087199 0.159015 11.46210 1.50588 9.76094 -0.024067 -0.036269 -0.007781 6.14424 1.63144 4.85750 0.119140 0.383714 -0.405145 7.00817 3.48816 4.29529 -0.243407 0.221280 0.068443 7.51134 1.83180 3.03408 0.177991 0.125779 -0.133305 9.10730 4.18520 2.83057 -0.182071 0.215699 -0.489694 8.69344 4.97945 4.78888 0.296745 -0.041153 0.016242 11.15042 1.07758 5.36343 0.037110 -0.718330 0.098974 1.78366 3.42021 18.15931 -0.229230 0.430488 0.353448 2.00639 2.29945 1.82131 0.236507 0.261671 0.080554 2.24257 1.39825 -0.03863 0.265522 -1.072929 -0.358571 18.08603 1.86162 2.16913 -0.173365 -0.159576 -1.877111 17.13283 -0.03623 0.59117 -0.198092 0.050556 -0.167396 0.84086 -0.17351 1.32986 0.219687 -0.213681 0.045652 ----------------------------------------------------------------------------------- total drift: -0.127461 0.030595 -0.014977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3539.1208602081 eV energy without entropy= -3539.1509461957 energy(sigma->0) = -3539.13088887 d Force = 0.9107950E+00[ 0.533E+00, 0.129E+01] d Energy = 0.9083612E+00 0.243E-02 d Force = 0.2994519E+03[ 0.298E+03, 0.301E+03] d Ewald = 0.2994497E+03 0.223E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.908361 1 .order -0.910795 -1.288881 -0.532709 (g-gl).g = 0.561E+01 g.g = 0.523E+01 gl.gl = 0.654E+01 g(Force) = 0.523E+01 g(Stress)= 0.000E+00 ortho =-0.413E-01 gamma = 0.85822 trial = 0.24801 opt step = 0.42877 (harmonic = 0.42273) maximal distance =0.06468457 next E = -3539.314041 (d E = -1.10154) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1895260E-01 (-0.1071411E+02) number of electron 1801.9999930 magnetization augmentation part 100.8183985 magnetization free energy = -0.353910190490E+04 energy without entropy= -0.353914375084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.2258893E+00 (-0.2802310E+00) number of electron 1801.9999928 magnetization augmentation part 100.8378970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 0.8628 free energy = -0.353932779423E+04 energy without entropy= -0.353936387288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.1261258E-01 (-0.7909989E-02) number of electron 1801.9999928 magnetization augmentation part 100.8240150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.0480 1.5141 free energy = -0.353931518165E+04 energy without entropy= -0.353935341291E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1908962E-02 (-0.5188582E-02) number of electron 1801.9999928 magnetization augmentation part 100.8204205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2504 2.1446 0.9582 0.6485 free energy = -0.353931327269E+04 energy without entropy= -0.353934568050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3712225E-03 (-0.2810396E-02) number of electron 1801.9999928 magnetization augmentation part 100.8223677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.2899 0.8281 0.8281 0.5630 free energy = -0.353931290147E+04 energy without entropy= -0.353935129169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 6) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.4640420E-03 (-0.4554745E-03) number of electron 1801.9999928 magnetization augmentation part 100.8201105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 2.3730 1.1038 1.1038 0.7424 0.5123 free energy = -0.353931243743E+04 energy without entropy= -0.353934791213E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 7) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.7179353E-04 (-0.1948519E-03) number of electron 1801.9999928 magnetization augmentation part 100.8211738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 2.3693 1.1327 1.1327 0.7382 0.7382 0.5175 free energy = -0.353931236563E+04 energy without entropy= -0.353934865104E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 8) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2778370E-04 (-0.2271911E-04) number of electron 1801.9999928 magnetization augmentation part 100.8210957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 2.4502 1.5228 1.0555 1.0555 1.0727 0.6405 0.5160 free energy = -0.353931233785E+04 energy without entropy= -0.353934834989E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 9) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.5326117E-05 (-0.1467210E-04) number of electron 1801.9999928 magnetization augmentation part 100.8213368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 2.5049 1.7265 0.9957 0.9957 1.0401 0.5138 0.8135 0.6816 free energy = -0.353931233252E+04 energy without entropy= -0.353934845649E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9142386E-06 (-0.2374340E-05) number of electron 1801.9999928 magnetization augmentation part 100.8213368 magnetization free energy = -0.353931233344E+04 energy without entropy= -0.353934836556E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6117 2 -54.4918 3 -54.6421 4 -54.2987 5 -55.8106 6 -54.4198 7 -56.5367 8 -56.6705 9 -55.2791 10 -53.7442 11 -53.8156 12 -53.6317 13 -53.6407 14 -53.8219 15 -54.1613 16 -54.0874 17 -53.6874 18 -53.8180 19 -53.9698 20 -54.0644 21 -55.4367 22 -56.3218 23 -54.8077 24 -55.0179 25 -54.7671 26 -54.9875 27 -55.0196 28 -53.2621 29 -53.1319 30 -57.2258 31 -57.4780 32 -55.6229 33 -54.3767 34 -54.4935 35 -54.1830 36 -54.3377 37 -54.9866 38 -56.3577 39 -54.8533 40 -54.3760 41 -54.1588 42 -54.2656 43 -54.0658 44 -55.4179 45 -60.6390 46 -60.5996 47 -54.7196 48 -54.7037 49 -54.7288 50 -54.5636 51 -56.0751 52 -54.3776 53 -57.1534 54 -56.9624 55 -55.3723 56 -53.7136 57 -53.7919 58 -53.7952 59 -53.6226 60 -54.0453 61 -54.3984 62 -55.0601 63 -54.9725 64 -54.8871 65 -54.6420 66 -55.0337 67 -56.1921 68 -56.3982 69 -54.7612 70 -54.8130 71 -54.9104 72 -55.1064 73 -54.8431 74 -52.9879 75 -53.5312 76 -57.3022 77 -57.1146 78 -55.4746 79 -54.2105 80 -54.1893 81 -53.9915 82 -54.0440 83 -54.6689 84 -55.7392 85 -54.5681 86 -54.0820 87 -53.9462 88 -54.1480 89 -54.0042 90 -55.3018 91 -60.0896 92 -60.2283 93 -54.6382 94 -54.5554 95 -54.6192 96 -54.4673 97 -56.2054 98 -54.5340 99 -57.0273 100 -56.9141 101 -55.8209 102 -54.3230 103 -54.3502 104 -54.4248 105 -54.3360 106 -54.4435 107 -54.7188 108 -54.5245 109 -54.2271 110 -54.2534 111 -54.3784 112 -54.5190 113 -55.9777 114 -55.9495 115 -54.4292 116 -54.4618 117 -54.2538 118 -54.4331 119 -54.7714 120 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-0.002367 0.138449 0.161824 11.46883 1.51328 9.75809 -0.030432 -0.013210 0.017847 6.14243 1.63114 4.84358 0.070549 0.355694 -0.374748 7.01650 3.49260 4.29861 -0.233532 -0.078528 0.087088 7.52099 1.83902 3.03106 0.155434 0.110089 -0.065716 9.10192 4.20182 2.83041 -0.088590 0.162634 -0.448586 8.70554 4.96498 4.79136 0.165126 0.247384 0.223842 11.15674 1.05920 5.36080 -0.033642 -0.825935 0.189687 1.77503 3.41803 18.16302 -0.163841 0.409806 0.485498 2.00790 2.29130 1.82444 0.554356 0.341588 0.632896 2.24191 1.39948 -0.03670 0.263995 -1.114633 -0.331061 18.09899 1.86112 2.19451 -0.255584 -0.231642 -2.104992 17.12556 -0.03304 0.59344 -0.295015 -0.001386 -0.155953 0.83307 -0.18641 1.32008 0.358667 -0.319183 0.280791 ----------------------------------------------------------------------------------- total drift: -0.103582 0.002410 0.034994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3539.3123334381 eV energy without entropy= -3539.3483655598 energy(sigma->0) = -3539.32434415 d Force = 0.1922832E+00[-0.368E-02, 0.388E+00] d Energy = 0.1914732E+00 0.810E-03 d Force = 0.2169029E+03[ 0.216E+03, 0.217E+03] d Ewald = 0.2169023E+03 0.629E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4738245E+00 (-0.2108673E+02) number of electron 1802.0000049 magnetization augmentation part 100.8115401 magnetization free energy = -0.353978615705E+04 energy without entropy= -0.353984410724E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.4523906E+00 (-0.5551720E+00) number of electron 1802.0000048 magnetization augmentation part 100.8443865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 0.8313 free energy = -0.354023854770E+04 energy without entropy= -0.354029126527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.2547463E-01 (-0.1512164E-01) number of electron 1802.0000047 magnetization augmentation part 100.8218734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 1.0271 1.5431 free energy = -0.354021307307E+04 energy without entropy= -0.354026734940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.5669630E-02 (-0.1013949E-01) number of electron 1802.0000048 magnetization augmentation part 100.8122734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 2.1594 0.9331 0.6774 free energy = -0.354020740344E+04 energy without entropy= -0.354025694932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5239791E-03 (-0.5810645E-02) number of electron 1802.0000048 magnetization augmentation part 100.8145436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.2976 0.8246 0.8246 0.5544 free energy = -0.354020687947E+04 energy without entropy= -0.354025988004E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 6) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1155079E-02 (-0.1011335E-02) number of electron 1802.0000048 magnetization augmentation part 100.8125754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 2.4033 1.1054 1.1054 0.7636 0.5054 free energy = -0.354020572439E+04 energy without entropy= -0.354025649591E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 7) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1219176E-03 (-0.3854479E-03) number of electron 1802.0000048 magnetization augmentation part 100.8152545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.3776 1.1228 1.1228 0.7623 0.7623 0.5117 free energy = -0.354020560247E+04 energy without entropy= -0.354025678227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 8) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.5550450E-04 (-0.4437300E-04) number of electron 1802.0000048 magnetization augmentation part 100.8150907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 2.4240 1.0888 1.0888 1.3658 1.0870 0.6710 0.5124 free energy = -0.354020554696E+04 energy without entropy= -0.354025666123E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.3537745E-05 (-0.3047963E-04) number of electron 1802.0000048 magnetization augmentation part 100.8151948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.5211 1.7213 0.9644 0.9644 0.5105 1.0439 0.9193 0.7119 free energy = -0.354020554343E+04 energy without entropy= -0.354025665790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 10) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.2883113E-05 (-0.4677824E-05) number of electron 1802.0000048 magnetization augmentation part 100.8151948 magnetization free energy = -0.354020554631E+04 energy without entropy= -0.354025662137E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6062 2 -54.4817 3 -54.6372 4 -54.3047 5 -55.8120 6 -54.4217 7 -56.5675 8 -56.6788 9 -55.2906 10 -53.7470 11 -53.8210 12 -53.6391 13 -53.6447 14 -53.8268 15 -54.1506 16 -54.0768 17 -53.6787 18 -53.8148 19 -53.9516 20 -54.0530 21 -55.4258 22 -56.3266 23 -54.8229 24 -55.0294 25 -54.7744 26 -55.0135 27 -55.0369 28 -53.2484 29 -53.1228 30 -57.1982 31 -57.4919 32 -55.6363 33 -54.3773 34 -54.4937 35 -54.1977 36 -54.3456 37 -54.9876 38 -56.3491 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0.00000 1165 7.5370 0.00000 1166 7.5623 0.00000 1167 7.5659 0.00000 1168 7.5687 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.002 13.297 0.000 0.000 0.001 -0.001 -0.001 -0.003 13.297 17.675 0.000 0.001 0.001 -0.002 -0.001 -0.004 0.000 0.000 -4.151 -0.001 0.002 8.119 0.001 -0.002 0.000 0.001 -0.001 -4.158 -0.003 0.001 8.131 0.004 0.001 0.001 0.002 -0.003 -4.150 -0.002 0.004 8.120 -0.001 -0.002 8.119 0.001 -0.002 -18.005 0.000 0.001 -0.001 -0.001 0.001 8.131 0.004 0.000 -18.023 -0.005 -0.003 -0.004 -0.002 0.004 8.120 0.001 -0.005 -18.011 total augmentation occupancy for first ion, spin component: 1 8.628 -3.911 0.193 -0.071 0.022 0.029 -0.006 0.007 -3.911 1.852 -0.116 0.034 -0.028 -0.015 0.001 -0.005 0.193 -0.116 1.649 0.118 -0.218 0.141 0.017 -0.034 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30954.94794 30611.11988 30961.98468 196.73724 105.20879 -72.58996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 52.2109650 45.8974918 114.5227467 5.4535670 6.7293411 -7.8590915 in kB 13.6334305 11.9848438 29.9044062 1.4240462 1.7571789 -2.0521815 external PRESSURE = 18.5075602 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force 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-0.020947 -0.047514 6.58439 11.51296 12.84771 0.040771 0.037989 0.036351 4.53316 11.83242 11.50618 0.003420 -0.031969 0.006689 4.34044 17.76339 9.26743 0.123330 -0.035145 -0.188272 4.97564 15.50863 8.30862 -0.026779 -0.126170 -0.113267 2.71774 13.53137 11.41112 -0.048590 -0.055948 -0.002630 11.29935 12.11278 12.07234 -0.010962 0.006720 -0.047137 10.62579 13.18868 10.83811 0.003856 0.049022 -0.028684 10.39046 11.42209 10.71268 -0.012092 0.033166 -0.026598 8.34981 13.58207 13.85139 0.008503 0.012372 -0.029461 9.26249 14.49858 12.62772 -0.023593 0.043072 -0.048035 10.12862 13.53883 13.83507 0.005089 0.031874 -0.048709 2.75908 1.81052 16.11183 -0.397988 -0.233984 -0.121205 3.20552 1.16133 13.79823 -0.027193 0.030800 -0.089960 17.82511 17.34326 13.42365 0.078233 -0.095936 0.102172 17.84814 -0.89087 15.86939 -0.372370 0.125325 -0.058472 14.06336 3.66312 1.33836 0.658110 -0.051326 -0.274375 15.69927 1.92300 1.41358 0.264907 -0.290716 0.209041 0.11822 4.38004 17.64952 0.077337 0.098169 -0.347531 16.72486 5.96567 17.15885 -0.091391 -0.253555 0.204743 18.08803 1.84633 8.70048 0.497454 0.096103 0.222380 14.43864 5.74130 18.26872 0.119875 -0.215719 -0.021546 17.20101 4.33638 9.14835 0.209935 -0.487876 -0.753443 0.60640 1.33968 6.10913 -0.583943 0.554187 0.504032 16.97060 4.49868 2.78352 0.113547 0.028553 0.228428 5.92344 17.46854 -0.05364 -0.083081 0.062883 -0.011525 2.03415 12.23559 17.56592 0.133408 0.136497 -0.214336 1.51397 16.39444 15.63276 0.101205 -0.241333 0.049027 14.55233 11.69015 7.52129 0.121567 -0.308322 -0.082981 13.92943 16.13341 8.63811 -0.499453 1.112210 0.659053 14.97352 16.59196 3.37004 -0.188420 0.170014 -0.138909 12.04801 7.32242 5.78314 0.176487 -0.211749 -0.051827 6.32998 10.10866 6.22696 -0.432062 -0.201685 0.001871 10.30171 12.41271 6.58306 0.219640 0.375339 0.061193 3.23260 3.17175 8.38545 -0.122747 0.217952 -0.344328 6.64914 0.74335 10.42367 0.046344 0.259122 -0.238393 4.67116 2.63034 14.48678 -0.108368 0.108542 -0.207613 13.36031 1.52845 13.49024 0.117321 0.000410 -0.136363 0.55767 0.00424 17.48184 -0.073209 0.302056 -0.239154 17.74128 4.98518 14.03820 -0.247865 0.148280 -0.097135 9.06756 1.48238 0.02515 0.462531 0.217559 -0.304879 12.02431 4.45720 16.47583 0.178185 0.468385 -0.092539 14.98165 -0.32570 17.49884 -0.177981 -0.075723 -0.020311 18.10051 9.16399 16.14726 0.092223 -0.047641 0.090221 13.59810 5.21618 14.26429 -0.233116 -0.043739 0.073272 16.45108 7.28416 11.25008 0.378954 0.164791 -0.699013 17.54242 17.76717 4.12135 -0.096838 0.268138 -0.149326 17.99122 15.77563 8.33249 0.054105 -0.045167 0.010413 2.80121 12.58966 5.49291 -0.024341 0.019723 -0.018036 12.96926 9.29156 2.12044 0.006561 0.106334 -0.001921 12.03409 14.55785 5.72616 0.071857 0.184562 0.433803 10.12854 14.14931 1.50090 -0.136321 0.163262 -0.180958 11.39240 4.21857 10.15241 -0.303892 0.126246 0.062018 6.93159 5.27345 10.68056 -0.011170 0.043112 -0.008765 9.38154 7.39006 14.97635 -0.034326 0.094489 0.050121 4.34229 13.20221 9.29737 0.024459 0.071830 0.070334 2.99972 0.90567 11.33634 0.011953 0.238447 -0.098315 1.19360 15.38471 13.20815 0.025326 0.106308 -0.195937 1.24134 14.23656 16.51699 0.107654 -0.033648 -0.123403 17.99152 2.50342 7.93585 -0.109145 0.175703 0.000876 8.14919 11.61987 6.06699 -0.156717 0.261373 0.031453 14.31507 13.82351 8.51355 -0.063602 0.090601 0.189033 0.40711 3.52141 15.56144 0.071808 -0.058880 -0.007972 5.14873 1.85795 8.94302 -0.145449 0.066893 -0.276866 14.79523 6.05113 12.42832 -0.133939 0.031775 0.012815 10.11848 3.22067 17.11145 0.013633 0.026097 -0.102947 10.91475 14.80441 3.65221 -0.017735 -0.099679 0.047532 17.56064 17.10680 6.43057 -0.148263 0.087599 -0.197938 1.90762 17.53669 12.49753 -0.166758 0.164015 0.045754 9.02365 4.43639 10.04075 -0.024988 -0.140840 0.043749 12.19128 12.79421 14.53167 -0.101939 0.076421 0.040330 13.56886 12.80437 16.22654 0.015959 0.093825 0.166600 13.46853 14.52207 14.90198 0.073170 0.070817 0.040279 15.29711 10.27695 13.53176 -0.017895 -0.120738 0.136504 14.12735 10.47792 15.37571 -0.088063 -0.005258 0.210780 13.12191 10.55958 13.50058 -0.099890 -0.002216 0.033847 3.29401 17.09543 3.40160 -0.113789 -0.040327 -0.108102 4.01826 15.07220 3.16145 -0.176297 -0.048035 -0.007495 3.08838 15.76399 5.09370 -0.057531 -0.018795 0.103625 6.63757 16.57853 2.76559 -0.087034 -0.046016 0.173945 5.35721 -0.06917 3.36968 -0.321998 -0.017958 -0.231502 7.05254 17.74602 4.60475 0.129111 -0.280341 -0.400010 4.30298 8.61283 18.14667 -0.279535 -0.089437 -0.018890 5.94899 7.53957 0.80591 0.103303 0.074736 -0.174035 6.37128 9.02622 -0.66922 -0.029940 -0.034969 -0.105892 4.45692 8.60390 15.27137 0.100460 -0.082657 -0.014723 6.62695 8.55043 15.32568 0.175611 0.025267 -0.173437 5.56559 6.95307 14.31999 -0.155074 -0.067422 -0.088422 13.99496 3.76148 6.63662 -0.265592 -0.027715 0.005123 12.19502 2.58852 6.57549 -0.159568 -0.205290 -0.019974 12.30934 4.28240 7.88608 0.127741 -0.191239 -0.076331 11.97511 0.43953 7.90390 0.016879 0.069903 0.087065 13.08256 0.12450 9.72862 0.043047 0.174772 0.165082 11.47733 1.52285 9.75454 -0.025565 0.009263 0.040610 6.14085 1.63480 4.82104 -0.070288 0.205281 -0.294625 7.02478 3.49752 4.30395 -0.154829 -0.371851 0.092743 7.53543 1.84976 3.02635 0.115679 0.098073 -0.028896 9.09385 4.22549 2.82508 0.093992 0.088948 -0.188803 8.72330 4.94879 4.79716 0.009886 0.577631 0.438601 11.16465 1.02566 5.35950 -0.115377 -0.966452 0.295344 1.76183 3.41983 18.17341 -0.063956 0.102865 0.613188 2.01619 2.28450 1.83575 0.743169 0.333362 0.723266 2.24406 1.38840 -0.03793 0.056148 -0.724136 -0.070315 18.11309 1.85783 2.20386 -0.364529 -0.303536 -1.929441 17.11265 -0.02888 0.59464 -0.350683 -0.059485 -0.078447 0.82692 -0.20696 1.31044 0.382359 -0.398467 0.522857 ----------------------------------------------------------------------------------- total drift: -0.077397 -0.050053 -0.008342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3540.2055463097 eV energy without entropy= -3540.2566213706 energy(sigma->0) = -3540.22257133 d Force = 0.8949707E+00[ 0.550E+00, 0.124E+01] d Energy = 0.8932129E+00 0.176E-02 d Force = 0.3178042E+03[ 0.317E+03, 0.319E+03] d Ewald = 0.3178045E+03-0.338E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.893213 1 .order -0.894971 -1.239515 -0.550426 (g-gl).g = 0.526E+01 g.g = 0.527E+01 gl.gl = 0.523E+01 g(Force) = 0.527E+01 g(Stress)= 0.000E+00 ortho =-0.204E-01 gamma = 1.00523 trial = 0.23600 opt step = 0.42451 (harmonic = 0.42451) maximal distance =0.07404280 next E = -3540.427137 (d E = -1.11480) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4495523E-01 (-0.1345409E+02) number of electron 1802.0000198 magnetization augmentation part 100.8078117 magnetization free energy = -0.354016058820E+04 energy without entropy= -0.354022207422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.2868372E+00 (-0.3515173E+00) number of electron 1802.0000198 magnetization augmentation part 100.8328957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 0.8380 free energy = -0.354044742537E+04 energy without entropy= -0.354050896757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1591316E-01 (-0.9124571E-02) number of electron 1802.0000197 magnetization augmentation part 100.8169636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.0268 1.6246 free energy = -0.354043151221E+04 energy without entropy= -0.354049173954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.3842408E-02 (-0.6104957E-02) number of electron 1802.0000198 magnetization augmentation part 100.8099670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.1814 0.9090 0.7230 free energy = -0.354042766980E+04 energy without entropy= -0.354048694428E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5293095E-04 (-0.3209393E-02) number of electron 1802.0000198 magnetization augmentation part 100.8114975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 2.3054 0.8202 0.8202 0.5847 free energy = -0.354042761687E+04 energy without entropy= -0.354048417367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.7048131E-03 (-0.6410537E-03) number of electron 1802.0000198 magnetization augmentation part 100.8104887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 2.4007 1.0951 1.0951 0.7849 0.5079 free energy = -0.354042691206E+04 energy without entropy= -0.354048391829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 7) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.9222877E-04 (-0.2140930E-03) number of electron 1802.0000198 magnetization augmentation part 100.8120727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 2.3781 1.1209 1.1209 0.8182 0.8182 0.5110 free energy = -0.354042681983E+04 energy without entropy= -0.354048329745E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 8) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3320391E-04 (-0.2512535E-04) number of electron 1802.0000198 magnetization augmentation part 100.8121517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1838 2.4279 1.1106 1.1106 1.3340 1.0896 0.7000 0.5139 free energy = -0.354042678662E+04 energy without entropy= -0.354048291310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 9) --------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) : 0.5361944E-05 (-0.1610671E-04) number of electron 1802.0000198 magnetization augmentation part 100.8122770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 2.5188 1.7536 0.9697 0.9697 0.5124 0.9879 0.9879 0.7503 free energy = -0.354042678126E+04 energy without entropy= -0.354048232377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 10) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1649503E-05 (-0.3328147E-05) number of electron 1802.0000198 magnetization augmentation part 100.8122770 magnetization free energy = -0.354042678291E+04 energy without entropy= -0.354048202867E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6008 2 -54.4726 3 -54.6316 4 -54.3089 5 -55.8119 6 -54.4207 7 -56.5950 8 -56.6853 9 -55.3019 10 -53.7510 11 -53.8268 12 -53.6481 13 -53.6505 14 -53.8331 15 -54.1424 16 -54.0697 17 -53.6714 18 -53.8127 19 -53.9403 20 -54.0480 21 -55.4196 22 -56.3384 23 -54.8423 24 -55.0466 25 -54.7906 26 -55.0449 27 -55.0604 28 -53.2330 29 -53.1177 30 -57.1970 31 -57.5141 32 -55.6567 33 -54.3889 34 -54.5032 35 -54.2183 36 -54.3599 37 -54.9964 38 -56.3467 39 -54.8384 40 -54.3716 41 -54.1470 42 -54.2611 43 -54.0481 44 -55.3926 45 -60.6468 46 -60.6007 47 -54.6804 48 -54.6638 49 -54.6876 50 -54.5085 51 -56.0451 52 -54.3342 53 -57.1054 54 -56.9885 55 -55.3367 56 -53.6912 57 -53.7626 58 -53.7739 59 -53.5876 60 -54.0164 61 -54.3327 62 -54.9263 63 -54.9283 64 -54.7955 65 -54.5614 66 -54.9065 67 -56.1145 68 -56.3370 69 -54.7157 70 -54.7820 71 -54.8565 72 -55.0696 73 -54.7976 74 -52.9889 75 -53.4885 76 -57.2963 77 -57.0932 78 -55.4649 79 -54.2056 80 -54.1912 81 -53.9890 82 -54.0354 83 -54.6620 84 -55.7602 85 -54.5758 86 -54.1048 87 -53.9733 88 -54.1513 89 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-0.182714 0.254240 -0.249218 12.04324 7.33310 5.79293 0.206297 -0.467617 -0.171980 6.32849 10.10158 6.22391 -0.716616 -0.248635 0.002662 10.29715 12.41185 6.58796 0.378771 0.583950 0.111382 3.24009 3.17903 8.38155 -0.497033 0.320509 -0.683172 6.66349 0.75570 10.41078 0.063945 0.222108 -0.234789 4.67254 2.62572 14.48000 -0.112858 0.166846 -0.277092 13.36093 1.52628 13.48387 0.248314 0.020610 -0.106988 0.54515 -0.00192 17.48397 -0.104654 0.315127 -0.379290 17.74697 4.99247 14.04042 -0.313797 0.176169 -0.152309 9.05664 1.48397 0.02889 1.379973 0.600499 -1.023018 12.01935 4.44936 16.47277 0.759009 1.709797 -0.399079 14.97460 -0.33073 17.49629 -0.204609 -0.050415 -0.047477 18.10377 9.15619 16.14928 0.105473 -0.034924 0.097287 13.59047 5.22263 14.26218 -0.211131 -0.029702 0.057416 16.45121 7.27899 11.25749 0.852428 0.390319 -1.542543 17.54752 17.76579 4.12860 -0.226099 0.618465 -0.530261 17.99782 15.77329 8.33474 0.062123 -0.045633 -0.012708 2.80427 12.58944 5.49317 -0.040734 0.058613 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6.43751 -0.094033 0.065882 -0.335327 1.89749 17.54104 12.48074 -0.158514 0.055553 0.009147 9.01432 4.44066 10.04045 0.070958 -0.106247 0.216976 12.19139 12.80364 14.53505 -0.093352 0.066870 0.054849 13.57169 12.81243 16.22928 0.001341 0.076151 0.194197 13.47394 14.52798 14.90297 0.067000 0.065765 0.044730 15.29150 10.27418 13.53808 0.024124 -0.156360 0.125260 14.12504 10.48370 15.38208 -0.107648 -0.024728 0.228283 13.11924 10.56160 13.50547 -0.122462 -0.005573 0.036355 3.28441 17.08146 3.40489 -0.142396 0.042741 -0.139883 4.00261 15.05947 3.17310 -0.150628 -0.078678 -0.024595 3.08352 15.76503 5.10858 -0.004075 -0.021505 0.039397 6.62635 16.56990 2.75831 -0.101326 -0.037101 0.203866 5.34387 -0.07943 3.36779 -0.314370 -0.040427 -0.220855 7.04725 17.74031 4.59414 0.104689 -0.286380 -0.430728 4.29860 8.60956 18.14480 -0.250677 -0.095780 -0.032581 5.95213 7.54230 0.79647 0.116987 0.096327 -0.171131 6.36455 9.03482 -0.67996 -0.080993 -0.099060 -0.081760 4.45904 8.60743 15.26618 0.122762 -0.088628 -0.012083 6.62897 8.54374 15.31469 0.262916 0.101082 -0.182128 5.55883 6.94983 14.31469 -0.147220 -0.048935 -0.097148 13.98733 3.77062 6.62856 -0.331354 -0.138965 0.090807 12.19428 2.57618 6.58094 -0.038593 -0.102564 0.101145 12.30529 4.27763 7.89165 0.194950 -0.283500 -0.109294 11.98241 0.44153 7.90589 0.049920 0.101965 0.118741 13.08588 0.12866 9.73218 0.080095 0.202237 0.169707 11.48411 1.53049 9.75170 -0.018795 0.028306 0.059847 6.13959 1.63773 4.80304 -0.199315 0.086646 -0.228161 7.03139 3.50146 4.30822 -0.106113 -0.586132 0.095137 7.54695 1.85834 3.02259 0.077003 0.088412 0.006850 9.08741 4.24440 2.82083 0.229774 0.030844 -0.008214 8.73749 4.93587 4.80180 -0.127462 0.857762 0.631639 11.17097 0.99888 5.35846 -0.174825 -1.063386 0.378274 1.75129 3.42127 18.18171 0.020457 -0.137336 0.709732 2.02280 2.27906 1.84478 0.898954 0.326682 0.806002 2.24578 1.37955 -0.03891 -0.095374 -0.435180 0.128484 18.12435 1.85520 2.21132 -0.460088 -0.364622 -1.737599 17.10235 -0.02555 0.59560 -0.385119 -0.103562 -0.022389 0.82200 -0.22338 1.30275 0.403128 -0.465092 0.707372 ----------------------------------------------------------------------------------- total drift: -0.109819 -0.088513 0.036845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3540.4267829101 eV energy without entropy= -3540.4820286741 energy(sigma->0) = -3540.44519816 d Force = 0.2218820E+00[ 0.410E-02, 0.440E+00] d Energy = 0.2212366E+00 0.645E-03 d Force = 0.2524896E+03[ 0.252E+03, 0.253E+03] d Ewald = 0.2524901E+03-0.493E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4826588E+00 (-0.1925516E+02) number of electron 1802.0000400 magnetization augmentation part 100.7694264 magnetization free energy = -0.354090944011E+04 energy without entropy= -0.354095568003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.4123345E+00 (-0.5058176E+00) number of electron 1802.0000399 magnetization augmentation part 100.8043241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 0.8335 free energy = -0.354132177464E+04 energy without entropy= -0.354137437678E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2223994E-01 (-0.1203212E-01) number of electron 1802.0000399 magnetization augmentation part 100.7821392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 1.0193 1.6518 free energy = -0.354129953470E+04 energy without entropy= -0.354134910984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.5393704E-02 (-0.6904648E-02) number of electron 1802.0000399 magnetization augmentation part 100.7688099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.2163 0.8680 0.8680 free energy = -0.354129414100E+04 energy without entropy= -0.354134326265E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 5) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.9607169E-03 (-0.1582890E-02) number of electron 1802.0000399 magnetization augmentation part 100.7710020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3858 1.0202 1.0202 0.8418 free energy = -0.354129510171E+04 energy without entropy= -0.354134462317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 6) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3736003E-03 (-0.5689755E-03) number of electron 1802.0000399 magnetization augmentation part 100.7738824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 2.3819 1.0993 1.0993 0.8072 0.8072 free energy = -0.354129472811E+04 energy without entropy= -0.354134420818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.2296588E-04 (-0.1288632E-03) number of electron 1802.0000399 magnetization augmentation part 100.7741715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.3821 1.0786 1.0786 0.9449 0.9449 0.7065 free energy = -0.354129470515E+04 energy without entropy= -0.354134446477E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 8) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.3148946E-04 (-0.2922824E-04) number of electron 1802.0000399 magnetization augmentation part 100.7746685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 2.4594 1.2464 1.2464 1.0463 1.0463 0.8662 0.5651 free energy = -0.354129467366E+04 energy without entropy= -0.354134419594E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 9) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.3413690E-05 (-0.1609893E-04) number of electron 1802.0000399 magnetization augmentation part 100.7744360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 2.5210 1.6982 0.9818 0.9818 1.1013 0.7962 0.7962 0.5342 free energy = -0.354129467707E+04 energy without entropy= -0.354134427395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1013817E-05 (-0.2853186E-05) number of electron 1802.0000399 magnetization augmentation part 100.7744360 magnetization free energy = -0.354129467606E+04 energy without entropy= -0.354134420951E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5696 2 -54.4419 3 -54.6093 4 -54.3001 5 -55.7969 6 -54.4074 7 -56.6057 8 -56.6887 9 -55.3002 10 -53.7411 11 -53.8114 12 -53.6438 13 -53.6456 14 -53.8249 15 -54.1319 16 -54.0649 17 -53.6686 18 -53.8191 19 -53.9289 20 -54.0481 21 -55.4196 22 -56.3291 23 -54.8311 24 -55.0384 25 -54.7765 26 -55.0275 27 -55.0459 28 -53.2268 29 -53.1117 30 -57.1840 31 -57.5007 32 -55.6443 33 -54.3781 34 -54.4996 35 -54.2147 36 -54.3598 37 -54.9920 38 -56.3524 39 -54.8461 40 -54.3688 41 -54.1344 42 -54.2656 43 -54.0599 44 -55.4058 45 -60.6494 46 -60.6019 47 -54.7256 48 -54.6912 49 -54.7078 50 -54.5280 51 -56.0645 52 -54.3568 53 -57.1200 54 -56.9409 55 -55.3376 56 -53.6952 57 -53.7652 58 -53.7744 59 -53.5998 60 -54.0154 61 -54.3178 62 -54.8954 63 -54.9307 64 -54.7795 65 -54.5378 66 -54.8683 67 -56.0972 68 -56.3425 69 -54.7249 70 -54.8015 71 -54.8718 72 -55.0952 73 -54.8169 74 -53.0082 75 -53.4639 76 -57.2924 77 -57.0885 78 -55.4772 79 -54.2115 80 -54.2043 81 -53.9968 82 -54.0416 83 -54.6722 84 -55.7791 85 -54.5863 86 -54.1136 87 -53.9793 88 -54.1612 89 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167 -53.5673 168 -57.0868 169 -56.8989 170 -55.0697 171 -53.7639 172 -53.7786 173 -53.8021 174 -53.8521 175 -54.3192 176 -55.8671 177 -54.5858 178 -54.1982 179 -54.0152 180 -54.0428 181 -53.9467 182 -55.3135 183 -60.0706 184 -60.1920 185 -54.8123 186 -54.7024 187 -54.6781 188 -54.6365 189 -56.0611 190 -54.6256 191 -57.0200 192 -57.0085 193 -55.5789 194 -54.1383 195 -54.1263 196 -54.2787 197 -54.1816 198 -54.3505 199 -54.5301 200 -54.6511 201 -54.5264 202 -54.7687 203 -54.4818 204 -54.6653 205 -56.1682 206 -56.5556 207 -54.8173 208 -54.8827 209 -55.2577 210 -55.4342 211 -55.0268 212 -53.2033 213 -53.4797 214 -57.6827 215 -57.2319 216 -55.8292 217 -54.0012 218 -55.1310 219 -54.2934 220 -54.4250 221 -54.9559 222 -55.3862 223 -54.6744 224 -54.3406 225 -54.2894 226 -53.8426 227 -53.8387 228 -55.5359 229 -58.1114 230 -59.7600 231 -54.9841 232 -54.7063 233 -54.4702 234 -54.8041 235 -56.0800 236 -54.4805 237 -57.0001 238 -57.1812 239 -55.5483 240 -54.0411 241 -53.9693 242 -54.0735 243 -54.0275 244 -54.0767 245 -54.2886 246 -54.2378 247 -54.1077 248 -54.1802 249 -54.1077 250 -54.1724 251 -55.4911 252 -56.0870 253 -54.6173 254 -54.6442 255 -54.8963 256 -55.1050 257 -54.8852 258 -53.4610 259 -53.5229 260 -57.4243 261 -57.1720 262 -56.0517 263 -54.6801 264 -55.0152 265 -54.7364 266 -55.4264 267 -56.5737 268 -57.1421 269 -54.7747 270 -54.0058 271 -54.0490 272 -54.1531 273 -54.0795 274 -54.3014 275 -59.0050 276 -60.1117 277 -37.7753 278 -37.5057 279 -37.7346 280 -37.1626 281 -37.3702 282 -37.4838 283 -37.2772 284 -37.2989 285 -37.2420 286 -37.4369 287 -37.7538 288 -38.0884 289 -37.8560 290 -38.0971 291 -36.6277 292 -36.5560 293 -36.6734 294 -37.0833 295 -36.9191 296 -36.9213 297 -37.8135 298 -37.6152 299 -37.5276 300 -37.8873 301 -37.3260 302 -37.8713 303 -37.6716 304 -37.2857 305 -37.9871 306 -37.9371 307 -37.9856 308 -37.3180 309 -37.3580 310 -37.3997 311 -37.2150 312 -38.1088 313 -37.6899 314 -37.9304 315 -38.0402 316 -37.8770 317 -38.1558 318 -38.2571 319 -36.5798 320 -36.6345 321 -36.5962 322 -37.3882 323 -37.0768 324 -37.4998 325 -37.5986 326 -37.5118 327 -37.1454 328 -37.4886 329 -37.0776 330 -37.3403 331 -37.5729 332 -37.1606 333 -37.5968 334 -37.8215 335 -37.7979 336 -37.8301 337 -37.8192 338 -37.9713 339 -37.6680 340 -37.5623 341 -37.5175 342 -37.6500 343 -38.0068 344 -38.0211 345 -38.0709 346 -37.7328 347 -37.1477 348 -37.1597 349 -37.0307 350 -37.0139 351 -37.1491 352 -36.9926 353 -37.8695 354 -37.8806 355 -37.8951 356 -37.6535 357 -37.5069 358 -37.5373 359 -37.5512 360 -37.2323 361 -38.0696 362 -37.8961 363 -38.1951 364 -37.7533 365 -37.8935 366 -37.8968 367 -37.6438 368 -37.7494 369 -37.6019 370 -37.6434 371 -38.0052 372 -38.0277 373 -38.4113 374 -38.0190 375 -37.4121 376 -37.2672 377 -37.3292 378 -37.1692 379 -37.0316 380 -37.1005 381 -37.3805 382 -37.0933 383 -37.4252 384 -37.2623 385 -37.1697 386 -37.4332 387 -37.5348 388 -37.2654 389 -37.8035 390 -37.9026 391 -38.0318 392 -37.5118 393 -37.5290 394 -37.8895 395 -37.6166 396 -38.2912 397 -37.7960 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-0.068026 -0.007494 6.63353 8.53721 15.30090 0.231630 0.093166 -0.169534 5.55004 6.94580 14.30796 -0.137691 -0.013809 -0.072246 13.97595 3.77953 6.62044 -0.329378 -0.209152 0.108545 12.19313 2.56160 6.58788 0.050534 -0.018321 0.183414 12.30251 4.26985 7.89686 0.164151 -0.266003 -0.077035 11.99095 0.44464 7.90914 0.040863 0.070799 0.101474 13.09026 0.13505 9.73761 0.110235 0.196649 0.183875 11.49147 1.53921 9.74909 -0.043537 0.044564 0.087887 6.13643 1.64174 4.78108 -0.261273 -0.032756 -0.164998 7.03778 3.50065 4.31380 -0.025296 -0.553747 0.092300 7.56041 1.86863 3.01848 0.059440 0.096333 -0.036352 9.08229 4.26563 2.81605 0.353918 0.022786 0.127360 8.75210 4.92911 4.81251 -0.109070 0.839943 0.558126 11.17643 0.95980 5.36065 -0.227441 -1.153018 0.460580 1.73979 3.42165 18.19717 0.091288 -0.404582 0.667458 2.03807 2.27591 1.86191 0.641702 0.226727 0.069417 2.24685 1.36590 -0.03887 -0.250326 -0.135180 0.275997 18.13277 1.84907 2.20426 -0.535636 -0.393537 -1.036049 17.08752 -0.02278 0.59647 -0.248010 -0.082888 0.039194 0.82012 -0.24568 1.30046 0.218848 -0.375392 0.650054 ----------------------------------------------------------------------------------- total drift: -0.053298 -0.068708 -0.010450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3541.2946760584 eV energy without entropy= -3541.3442095136 energy(sigma->0) = -3541.31118721 d Force = 0.8687930E+00[ 0.602E+00, 0.114E+01] d Energy = 0.8678931E+00 0.900E-03 d Force = 0.3225555E+03[ 0.322E+03, 0.323E+03] d Ewald = 0.3225599E+03-0.437E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.867893 1 .order -0.868793 -1.135304 -0.602282 (g-gl).g = 0.602E+01 g.g = 0.618E+01 gl.gl = 0.527E+01 g(Force) = 0.618E+01 g(Stress)= 0.000E+00 ortho = 0.217E-01 gamma = 1.14230 trial = 0.18291 opt step = 0.38959 (harmonic = 0.38959) maximal distance =0.08743059 next E = -3541.635846 (d E = -1.20906) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1534835E+00 (-0.2457824E+02) number of electron 1802.0000514 magnetization augmentation part 100.7278032 magnetization free energy = -0.354114119358E+04 energy without entropy= -0.354118683702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.5301528E+00 (-0.6483717E+00) number of electron 1802.0000516 magnetization augmentation part 100.7700906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 0.8329 free energy = -0.354167134638E+04 energy without entropy= -0.354172054909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2782241E-01 (-0.1542965E-01) number of electron 1802.0000516 magnetization augmentation part 100.7443714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 1.0241 1.6817 free energy = -0.354164352397E+04 energy without entropy= -0.354169040700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.6609473E-02 (-0.9235827E-02) number of electron 1802.0000516 magnetization augmentation part 100.7253558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.2084 0.8678 0.8678 free energy = -0.354163691450E+04 energy without entropy= -0.354168361298E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 5) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.9941686E-03 (-0.2143864E-02) number of electron 1802.0000516 magnetization augmentation part 100.7292328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 2.3606 0.9767 0.9767 0.8496 free energy = -0.354163790867E+04 energy without entropy= -0.354168529171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 6) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.4387422E-03 (-0.7700942E-03) number of electron 1802.0000516 magnetization augmentation part 100.7327249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 2.3848 1.0857 1.0857 0.7611 0.7611 free energy = -0.354163746993E+04 energy without entropy= -0.354168440656E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.4905554E-04 (-0.2456958E-03) number of electron 1802.0000516 magnetization augmentation part 100.7329702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.3783 1.0915 1.0915 0.9119 0.9119 0.5804 free energy = -0.354163742087E+04 energy without entropy= -0.354168497620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 8) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.5358510E-04 (-0.4647000E-04) number of electron 1802.0000516 magnetization augmentation part 100.7340184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 2.4297 1.0888 1.0888 1.1539 1.1539 0.8896 0.5155 free energy = -0.354163736729E+04 energy without entropy= -0.354168456488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.8319999E-05 (-0.2210522E-04) number of electron 1802.0000516 magnetization augmentation part 100.7336639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 2.5154 1.6746 0.9813 0.9813 1.0889 0.7881 0.7881 0.5156 free energy = -0.354163737561E+04 energy without entropy= -0.354168467560E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 10) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2129877E-05 (-0.3286109E-05) number of electron 1802.0000516 magnetization augmentation part 100.7336639 magnetization free energy = -0.354163737774E+04 energy without entropy= -0.354168463857E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5321 2 -54.4054 3 -54.5830 4 -54.2890 5 -55.7791 6 -54.3921 7 -56.6185 8 -56.6929 9 -55.2976 10 -53.7290 11 -53.7932 12 -53.6378 13 -53.6390 14 -53.8147 15 -54.1198 16 -54.0590 17 -53.6649 18 -53.8269 19 -53.9155 20 -54.0474 21 -55.4190 22 -56.3176 23 -54.8175 24 -55.0281 25 -54.7593 26 -55.0071 27 -55.0290 28 -53.2205 29 -53.1047 30 -57.1683 31 -57.4849 32 -55.6286 33 -54.3641 34 -54.4940 35 -54.2094 36 -54.3583 37 -54.9856 38 -56.3579 39 -54.8542 40 -54.3651 41 -54.1203 42 -54.2700 43 -54.0725 44 -55.4200 45 -60.6511 46 -60.6023 47 -54.7743 48 -54.7226 49 -54.7315 50 -54.5514 51 -56.0875 52 -54.3832 53 -57.1353 54 -56.8980 55 -55.3424 56 -53.7030 57 -53.7721 58 -53.7797 59 -53.6191 60 -54.0207 61 -54.3098 62 -54.8738 63 -54.9415 64 -54.7700 65 -54.5208 66 -54.8369 67 -56.0863 68 -56.3541 69 -54.7410 70 -54.8282 71 -54.8938 72 -55.1282 73 -54.8430 74 -53.0408 75 -53.4420 76 -57.2921 77 -57.0870 78 -55.4939 79 -54.2211 80 -54.2223 81 -54.0082 82 -54.0507 83 -54.6862 84 -55.8029 85 -54.6004 86 -54.1256 87 -53.9883 88 -54.1746 89 -54.0286 90 -55.3480 91 -60.1491 92 -60.2602 93 -54.6427 94 -54.5440 95 -54.5904 96 -54.4554 97 -56.2052 98 -54.5053 99 -56.9903 100 -56.9086 101 -55.7998 102 -54.3042 103 -54.3367 104 -54.3972 105 -54.3324 106 -54.4346 107 -54.7114 108 -54.5050 109 -54.1900 110 -54.2320 111 -54.3587 112 -54.4991 113 -55.9665 114 -56.0068 115 -54.4802 116 -54.4515 117 -54.3181 118 -54.4603 119 -54.6966 120 -53.6780 121 -53.7151 122 -56.5669 123 -55.6405 124 -55.7893 125 -54.4472 126 -54.5844 127 -54.8199 128 -54.8290 129 -55.4839 130 -56.6488 131 -55.0989 132 -54.4813 133 -54.4519 134 -54.3090 135 -54.2111 136 -55.7262 137 -60.4008 138 -60.4416 139 -55.1544 140 -54.8029 141 -54.6075 142 -54.9372 143 -56.3531 144 -54.6167 145 -57.1794 146 -57.4188 147 -55.9369 148 -54.3524 149 -54.2878 150 -54.4406 151 -54.3301 152 -54.5008 153 -54.6277 154 -54.3175 155 -54.1558 156 -54.2249 157 -54.1161 158 -54.1561 159 -55.6969 160 -56.2189 161 -54.8291 162 -54.8032 163 -54.8476 164 -54.9896 165 -54.7444 166 -53.7288 167 -53.5761 168 -57.0631 169 -56.9119 170 -55.0987 171 -53.7861 172 -53.7955 173 -53.8164 174 -53.8602 175 -54.3311 176 -55.8677 177 -54.5714 178 -54.1876 179 -54.0131 180 -54.0319 181 -53.9338 182 -55.3086 183 -60.0654 184 -60.2118 185 -54.8290 186 -54.7243 187 -54.6909 188 -54.6463 189 -56.0773 190 -54.6408 191 -57.0043 192 -57.0179 193 -55.5845 194 -54.1420 195 -54.1274 196 -54.2880 197 -54.1869 198 -54.3534 199 -54.5301 200 -54.6546 201 -54.5283 202 -54.7720 203 -54.4854 204 -54.6710 205 -56.1735 206 -56.5695 207 -54.8277 208 -54.8997 209 -55.2727 210 -55.4537 211 -55.0431 212 -53.2008 213 -53.4744 214 -57.7024 215 -57.2347 216 -55.8777 217 -54.0611 218 -55.2961 219 -54.3348 220 -54.4471 221 -54.9684 222 -55.3938 223 -54.6980 224 -54.3625 225 -54.3094 226 -53.8956 227 -53.8669 228 -55.5623 229 -58.0515 230 -59.7944 231 -54.9973 232 -54.7083 233 -54.4716 234 -54.8120 235 -56.0725 236 -54.4792 237 -57.0106 238 -57.1894 239 -55.5426 240 -54.0386 241 -53.9664 242 -54.0680 243 -54.0241 244 -54.0729 245 -54.2818 246 -54.2364 247 -54.1070 248 -54.1831 249 -54.1070 250 -54.1744 251 -55.4948 252 -56.0891 253 -54.6157 254 -54.6485 255 -54.8961 256 -55.1083 257 -54.8867 258 -53.4590 259 -53.5228 260 -57.4197 261 -57.1567 262 -56.0290 263 -54.6582 264 -54.9970 265 -54.7062 266 -55.3725 267 -56.5136 268 -57.1867 269 -54.7475 270 -53.9902 271 -54.0358 272 -54.1403 273 -54.0674 274 -54.2946 275 -58.9513 276 -60.0664 277 -37.7709 278 -37.4667 279 -37.6823 280 -37.2190 281 -37.4349 282 -37.4868 283 -37.2754 284 -37.2453 285 -37.2386 286 -37.4887 287 -37.7366 288 -38.1112 289 -37.8652 290 -38.0989 291 -36.5859 292 -36.5488 293 -36.6926 294 -37.1146 295 -36.8997 296 -36.8799 297 -37.8078 298 -37.6270 299 -37.5407 300 -37.8865 301 -37.3015 302 -37.8847 303 -37.6852 304 -37.2922 305 -37.9925 306 -37.9468 307 -38.0541 308 -37.2778 309 -37.2903 310 -37.4358 311 -37.2135 312 -38.0246 313 -37.6172 314 -37.9560 315 -37.9391 316 -37.8546 317 -38.1829 318 -38.2845 319 -36.6865 320 -36.5667 321 -36.5261 322 -37.3477 323 -37.0697 324 -37.5328 325 -37.6480 326 -37.5197 327 -37.1466 328 -37.4747 329 -37.0728 330 -37.3296 331 -37.5855 332 -37.1948 333 -37.6092 334 -37.8632 335 -37.8221 336 -37.8645 337 -37.8181 338 -37.9668 339 -37.6666 340 -37.5602 341 -37.5280 342 -37.6535 343 -38.0047 344 -37.9969 345 -38.0715 346 -37.7305 347 -37.1599 348 -37.1690 349 -37.0240 350 -37.0591 351 -37.1487 352 -36.9996 353 -37.8840 354 -37.8936 355 -37.9068 356 -37.6317 357 -37.5010 358 -37.5361 359 -37.5625 360 -37.2593 361 -38.0579 362 -37.8553 363 -38.1738 364 -37.7553 365 -37.8933 366 -37.8809 367 -37.6485 368 -37.7593 369 -37.6022 370 -37.6433 371 -38.0185 372 -38.0256 373 -38.4286 374 -38.0168 375 -37.4154 376 -37.2742 377 -37.3279 378 -37.1814 379 -37.0360 380 -37.1157 381 -37.3569 382 -37.0974 383 -37.4835 384 -37.2491 385 -37.1316 386 -37.4088 387 -37.5227 388 -37.2263 389 -37.7942 390 -37.8922 391 -38.0368 392 -37.5192 393 -37.5335 394 -37.8963 395 -37.6251 396 -38.2834 397 -37.7997 398 -37.9261 399 -38.0435 400 -37.9173 401 -38.3970 402 -38.2805 403 -36.5935 404 -36.8441 405 -36.9360 406 -37.1350 407 -37.1534 408 -36.9530 409 -37.5662 410 -37.2102 411 -37.4804 412 -37.4972 413 -37.4587 414 -37.4578 415 -37.1436 416 -37.4294 417 -37.5393 418 -38.1320 419 -37.4930 420 -37.3251 421 -37.6762 422 -37.5480 423 -37.4154 424 -37.5772 425 -37.3933 426 -37.3787 427 -37.5939 428 -37.8621 429 -37.9171 430 -38.0959 431 -36.7305 432 -36.8235 433 -36.7568 434 -36.9185 435 -36.8992 436 -37.0092 437 -38.3151 438 -38.2170 439 -38.0940 440 -38.4918 441 -37.5178 442 -37.2761 443 -37.6520 444 -37.7020 445 -39.6096 446 -37.5165 447 -75.4696 448 -75.4593 449 -76.9358 450 -77.2224 451 -76.2555 452 -75.9296 453 -75.8675 454 -75.4849 455 -77.3523 456 -77.5260 457 -75.7710 458 -75.9760 459 -75.6856 460 -75.6905 461 -77.5930 462 -77.3041 463 -76.3139 464 -75.2454 465 -75.8570 466 -76.0229 467 -77.6552 468 -77.5590 469 -75.6413 470 -75.6884 471 -75.7304 472 -75.7581 473 -77.0973 474 -77.6147 475 -75.9112 476 -76.3238 477 -75.7478 478 -75.9069 479 -77.1352 480 -76.7244 481 -75.8153 482 -76.2111 483 -70.8390 484 -69.5976 485 -70.7532 486 -70.7111 487 -70.4006 488 -70.5099 489 -70.6082 490 -70.7514 491 -71.0022 492 -70.5924 493 -70.8823 494 -70.6587 495 -82.5261 496 -82.4741 497 -82.5702 498 -82.5616 499 -82.6198 500 -82.3343 501 -82.1120 502 -82.2325 503 -82.1024 504 -82.1870 505 -82.0892 506 -82.2595 507 -82.2601 508 -82.1748 509 -82.0607 510 -82.1456 511 -82.3013 512 -82.2508 513 -81.9792 514 -82.3111 515 -81.9957 516 -81.8089 517 -81.7519 518 -81.9835 519 -81.8380 520 -81.5706 521 -82.0066 522 -81.7705 523 -82.0845 524 -78.4740 525 -82.1880 526 -81.9715 527 -81.7028 528 -81.2331 529 -81.2602 530 -80.9708 E-fermi : 0.5536 XC(G=0): -7.2891 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.0174 2.00000 2 -28.8292 2.00000 3 -28.8277 2.00000 4 -28.6989 2.00000 5 -28.6866 2.00000 6 -28.5292 2.00000 7 -28.5018 2.00000 8 -28.4381 2.00000 9 -28.3307 2.00000 10 -28.3272 2.00000 11 -27.5668 2.00000 12 -26.9991 2.00000 13 -26.7564 2.00000 14 -26.6424 2.00000 15 -26.5605 2.00000 16 -26.5367 2.00000 17 -26.5094 2.00000 18 -26.4446 2.00000 19 -26.4318 2.00000 20 -26.4220 2.00000 21 -26.4171 2.00000 22 -26.3963 2.00000 23 -26.3351 2.00000 24 -26.2983 2.00000 25 -26.2484 2.00000 26 -26.1087 2.00000 27 -26.0655 2.00000 28 -26.0400 2.00000 29 -26.0333 2.00000 30 -25.9863 2.00000 31 -25.8182 2.00000 32 -25.7504 2.00000 33 -25.7333 2.00000 34 -25.5743 2.00000 35 -25.1133 2.00000 36 -23.1727 2.00000 37 -23.1374 2.00000 38 -22.9578 2.00000 39 -22.9430 2.00000 40 -22.9269 2.00000 41 -22.7723 2.00000 42 -22.7694 2.00000 43 -22.7307 2.00000 44 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0.91566 5.36313 -0.320452 -1.240437 0.552416 1.72679 3.42208 18.21464 0.171902 -0.698347 0.620766 2.05533 2.27236 1.88126 0.381973 0.111772 -0.644693 2.24805 1.35048 -0.03882 -0.415689 0.190293 0.434319 18.14229 1.84214 2.19628 -0.667485 -0.438993 0.122519 17.07077 -0.01964 0.59745 -0.098920 -0.062471 0.109889 0.81799 -0.27088 1.29787 0.015295 -0.273101 0.588919 ----------------------------------------------------------------------------------- total drift: -0.002622 -0.052395 -0.020287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3541.6373777358 eV energy without entropy= -3541.6846385665 energy(sigma->0) = -3541.65313135 d Force = 0.3428721E+00[ 0.520E-02, 0.681E+00] d Energy = 0.3427017E+00 0.170E-03 d Force = 0.3627193E+03[ 0.362E+03, 0.364E+03] d Ewald = 0.3627275E+03-0.819E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2953564E+00 (-0.2849491E+02) number of electron 1802.0000433 magnetization augmentation part 100.7166086 magnetization free energy = -0.354193273204E+04 energy without entropy= -0.354198220851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.6349664E+00 (-0.7764914E+00) number of electron 1802.0000436 magnetization augmentation part 100.7744622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 0.8245 free energy = -0.354256769840E+04 energy without entropy= -0.354261679705E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3543123E-01 (-0.1785729E-01) number of electron 1802.0000436 magnetization augmentation part 100.7423386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 1.0597 1.5920 free energy = -0.354253226717E+04 energy without entropy= -0.354258050594E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.9862331E-02 (-0.1080558E-01) number of electron 1802.0000436 magnetization augmentation part 100.7207243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.1891 0.8817 0.8817 free energy = -0.354252240484E+04 energy without entropy= -0.354257015464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.1028047E-02 (-0.2510559E-02) number of electron 1802.0000436 magnetization augmentation part 100.7254367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 2.3486 0.9724 0.9724 0.8799 free energy = -0.354252343289E+04 energy without entropy= -0.354257122196E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 6) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.4100109E-03 (-0.8909514E-03) number of electron 1802.0000436 magnetization augmentation part 100.7263562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 2.3757 1.0717 1.0717 0.7983 0.7983 free energy = -0.354252302288E+04 energy without entropy= -0.354257168538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.6887691E-04 (-0.2730184E-03) number of electron 1802.0000436 magnetization augmentation part 100.7278530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.3730 1.1083 1.1083 0.9384 0.9384 0.5561 free energy = -0.354252295400E+04 energy without entropy= -0.354257090205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7473220E-04 (-0.5961278E-04) number of electron 1802.0000436 magnetization augmentation part 100.7290460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 2.4105 1.3763 1.0841 1.0841 0.9314 0.9314 0.5147 free energy = -0.354252287927E+04 energy without entropy= -0.354257128222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 9) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.5974725E-06 (-0.2286213E-04) number of electron 1802.0000436 magnetization augmentation part 100.7288043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.5009 1.7155 0.9938 0.9938 1.0182 0.8147 0.8147 0.5074 free energy = -0.354252287987E+04 energy without entropy= -0.354257116744E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 10) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.1412744E-05 (-0.4344637E-05) number of electron 1802.0000436 magnetization augmentation part 100.7288043 magnetization free energy = -0.354252288128E+04 energy without entropy= -0.354257122178E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6208 2 -54.5005 3 -54.6492 4 -54.3602 5 -55.8457 6 -54.4533 7 -56.6210 8 -56.7432 9 -55.3004 10 -53.7415 11 -53.7876 12 -53.6439 13 -53.6457 14 -53.8102 15 -54.1205 16 -54.0591 17 -53.6657 18 -53.8351 19 -53.9130 20 -54.0542 21 -55.4243 22 -56.3001 23 -54.7938 24 -55.0109 25 -54.7381 26 -54.9761 27 -55.0062 28 -53.2321 29 -53.0996 30 -57.1732 31 -57.4353 32 -55.6014 33 -54.3417 34 -54.4785 35 -54.1865 36 -54.3401 37 -54.9691 38 -56.3599 39 -54.8592 40 -54.3700 41 -54.1249 42 -54.2721 43 -54.0771 44 -55.4145 45 -60.6385 46 -60.5981 47 -54.7692 48 -54.7187 49 -54.7286 50 -54.5512 51 -56.0804 52 -54.3833 53 -57.1394 54 -56.9261 55 -55.3634 56 -53.7151 57 -53.7889 58 -53.8017 59 -53.6607 60 -54.0392 61 -54.3108 62 -54.8528 63 -54.9496 64 -54.7426 65 -54.5049 66 -54.7990 67 -56.0703 68 -56.3480 69 -54.7314 70 -54.8280 71 -54.8991 72 -55.1248 73 -54.8347 74 -53.0872 75 -53.4242 76 -57.2988 77 -57.0927 78 -55.4970 79 -54.2289 80 -54.2390 81 -54.0185 82 -54.0569 83 -54.6949 84 -55.8093 85 -54.6126 86 -54.1337 87 -54.0009 88 -54.1883 89 -54.0419 90 -55.3633 91 -60.1622 92 -60.2553 93 -54.6464 94 -54.5392 95 -54.5986 96 -54.4630 97 -56.2140 98 -54.5003 99 -56.9890 100 -56.9089 101 -55.8169 102 -54.3203 103 -54.3548 104 -54.4071 105 -54.3451 106 -54.4501 107 -54.7198 108 -54.5074 109 -54.1863 110 -54.2322 111 -54.3571 112 -54.4982 113 -55.9627 114 -55.9981 115 -54.4623 116 -54.4178 117 -54.3008 118 -54.4473 119 -54.6510 120 -53.6782 121 -53.7319 122 -56.5445 123 -55.6027 124 -55.7791 125 -54.4344 126 -54.5811 127 -54.8099 128 -54.8127 129 -55.4738 130 -56.6366 131 -55.0902 132 -54.4748 133 -54.4400 134 -54.3079 135 -54.2112 136 -55.7139 137 -60.3900 138 -60.4409 139 -55.1470 140 -54.7779 141 -54.5884 142 -54.9205 143 -56.3430 144 -54.5950 145 -57.2062 146 -57.3871 147 -55.9300 148 -54.3471 149 -54.2757 150 -54.4223 151 -54.3135 152 -54.4883 153 -54.6164 154 -54.3002 155 -54.1390 156 -54.2054 157 -54.1005 158 -54.1375 159 -55.6764 160 -56.1890 161 -54.8001 162 -54.7735 163 -54.8163 164 -54.9480 165 -54.7055 166 -53.7231 167 -53.5688 168 -57.0329 169 -56.8912 170 -55.0761 171 -53.7768 172 -53.7927 173 -53.7985 174 -53.8436 175 -54.3136 176 -55.8586 177 -54.5869 178 -54.2183 179 -54.0471 180 -54.0606 181 -53.9609 182 -55.3324 183 -60.0876 184 -60.2429 185 -54.8172 186 -54.7124 187 -54.6862 188 -54.6405 189 -56.0717 190 -54.6327 191 -56.9937 192 -57.0226 193 -55.5847 194 -54.1428 195 -54.1265 196 -54.2903 197 -54.1861 198 -54.3518 199 -54.5317 200 -54.6550 201 -54.5306 202 -54.7715 203 -54.4838 204 -54.6681 205 -56.1741 206 -56.5781 207 -54.8378 208 -54.9140 209 -55.2847 210 -55.4702 211 -55.0514 212 -53.2102 213 -53.4671 214 -57.7176 215 -57.2501 216 -55.9173 217 -54.1250 218 -55.4856 219 -54.3708 220 -54.4517 221 -54.9912 222 -55.4036 223 -54.7236 224 -54.3804 225 -54.3273 226 -53.9543 227 -53.9033 228 -55.5912 229 -57.9846 230 -59.8338 231 -55.0015 232 -54.6956 233 -54.4566 234 -54.8069 235 -56.0542 236 -54.4644 237 -57.0317 238 -57.1739 239 -55.5336 240 -54.0286 241 -53.9591 242 -54.0585 243 -54.0152 244 -54.0641 245 -54.2736 246 -54.2310 247 -54.1046 248 -54.1804 249 -54.1021 250 -54.1697 251 -55.4896 252 -56.0742 253 -54.6108 254 -54.6421 255 -54.8922 256 -55.1033 257 -54.8717 258 -53.4565 259 -53.5212 260 -57.4026 261 -57.1964 262 -56.0108 263 -54.6499 264 -54.9711 265 -54.6749 266 -55.3165 267 -56.4743 268 -57.2228 269 -54.7302 270 -53.9781 271 -54.0163 272 -54.1300 273 -54.0535 274 -54.2789 275 -58.9099 276 -60.0511 277 -37.7640 278 -37.5242 279 -37.7371 280 -37.1599 281 -37.3672 282 -37.4465 283 -37.2600 284 -37.3362 285 -37.3187 286 -37.4873 287 -37.7134 288 -38.0506 289 -37.8923 290 -38.0959 291 -36.5708 292 -36.5637 293 -36.6912 294 -37.1177 295 -36.9181 296 -36.8625 297 -37.8181 298 -37.6556 299 -37.5099 300 -37.8499 301 -37.3318 302 -37.8946 303 -37.6988 304 -37.2991 305 -37.9893 306 -37.9449 307 -38.0485 308 -37.4345 309 -37.2882 310 -37.4578 311 -37.2477 312 -38.0300 313 -37.5553 314 -37.9224 315 -37.9691 316 -37.8537 317 -38.1900 318 -38.2956 319 -36.7375 320 -36.5380 321 -36.4824 322 -37.3081 323 -37.0926 324 -37.5383 325 -37.6704 326 -37.5449 327 -37.1656 328 -37.4540 329 -37.0912 330 -37.3248 331 -37.6167 332 -37.2372 333 -37.5677 334 -37.9180 335 -37.7775 336 -37.9023 337 -37.8264 338 -38.0016 339 -37.6804 340 -37.5647 341 -37.5472 342 -37.6675 343 -38.0094 344 -37.9430 345 -38.0479 346 -37.7381 347 -37.1614 348 -37.1683 349 -37.0165 350 -37.0735 351 -37.1682 352 -37.0152 353 -37.8299 354 -37.8957 355 -37.8750 356 -37.6710 357 -37.5101 358 -37.5076 359 -37.5620 360 -37.2866 361 -38.0525 362 -37.8355 363 -38.1605 364 -37.7655 365 -37.8897 366 -37.8355 367 -37.6256 368 -37.7343 369 -37.5812 370 -37.6254 371 -37.9893 372 -38.0083 373 -38.4107 374 -37.9780 375 -37.4120 376 -37.2713 377 -37.3220 378 -37.1827 379 -37.0308 380 -37.1088 381 -37.3774 382 -37.0620 383 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 26691.76253 -7674.88198 5013.94682 -1105.05832 -485.55295 -321.48867 Hartree 54564.05182 17561.56064 33111.72182 624.64859 -279.78777 -787.91545 E(xc) -7462.19019 -7444.56819 -7459.17792 -10.31522 -2.34165 3.88023 Local ************-32266.20882-60769.82004 287.02421 666.33011 1167.34314 n-local -3899.64328 -3916.60851 -3925.53443 6.48912 11.46670 1.40521 augment 808.19172 805.85278 807.70171 3.05495 2.95897 1.40682 Kinetic 30939.12982 30598.59872 30946.30178 200.56434 93.10698 -77.54914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 44.5048100 36.1160145 97.5111197 6.4076596 6.1803839 -12.9178651 in kB 11.6211840 9.4306852 25.4622965 1.6731808 1.6138341 -3.3731385 external PRESSURE = 15.5047219 kB Pullay stress = 0.0000000 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8.89964 -0.050592 0.154344 0.212693 14.76419 6.08124 12.41974 0.039979 0.221268 0.082125 10.10438 3.23233 17.07809 -0.170653 0.008700 0.055264 10.88035 14.81292 3.66331 -0.142018 -0.041448 0.075634 17.57226 17.10058 6.44891 0.132521 -0.210495 -0.082675 1.86005 17.55721 12.41554 0.380685 -0.038986 -0.432241 8.98382 4.45111 10.04682 -0.004229 -0.237778 -0.064961 12.18935 12.84011 14.54984 0.076065 0.066843 0.105412 13.58155 12.84431 16.24552 -0.042863 0.077852 -0.013544 13.49590 14.55108 14.90812 0.057964 -0.013260 0.008195 15.27202 10.25854 13.56593 -0.056633 -0.032000 0.167768 14.11217 10.50397 15.41243 -0.141921 0.070372 -0.003487 13.10523 10.56919 13.52493 -0.048707 0.081134 0.099745 3.24549 17.03229 3.41263 0.009787 -0.076876 0.073821 3.94183 15.01023 3.21460 0.043503 -0.111317 0.083416 3.06676 15.76730 5.16229 0.022921 -0.139626 -0.076546 6.58206 16.53683 2.73881 -0.107880 -0.142244 -0.042068 5.28436 -0.11782 3.35237 -0.197105 0.001927 -0.229874 7.03119 17.70930 4.53896 -0.055968 -0.119464 -0.393793 4.27425 8.59425 18.13671 -0.086649 -0.037430 -0.033099 5.96797 7.55642 0.75628 0.089326 0.162129 -0.099762 6.33597 9.06131 -0.72132 -0.212211 -0.076257 -0.055450 4.47129 8.61706 15.24715 0.068159 -0.008908 -0.000746 6.64582 8.52347 15.26834 0.029204 -0.032749 -0.113751 5.52899 6.93705 14.29239 -0.112239 0.046266 -0.011922 13.94686 3.79635 6.60373 -0.192984 -0.289796 0.050609 12.19220 2.52981 6.60636 0.091611 0.034436 0.172338 12.29770 4.24973 7.90808 0.034194 -0.152798 0.027069 12.01039 0.45197 7.91732 -0.014957 -0.091380 0.026839 13.10161 0.15144 9.75196 0.164257 0.077643 0.224158 11.50718 1.55942 9.74452 -0.071718 0.023556 0.118256 6.12597 1.64886 4.73080 -0.209818 -0.208143 -0.088665 7.05286 3.49314 4.32729 0.129003 -0.173857 0.089930 7.59097 1.89287 3.00851 0.046488 0.153670 -0.117081 9.07612 4.31335 2.80847 0.525488 0.092546 0.274914 8.78393 4.92271 4.84153 0.060149 0.525432 0.125181 11.18521 0.85883 5.37154 -0.387778 -1.298170 0.648915 1.71587 3.41495 18.23854 0.255422 -0.720528 0.389665 2.07643 2.27008 1.89331 0.114230 -0.045824 -1.049690 2.24473 1.33737 -0.03407 -0.358437 0.178626 0.334541 18.14443 1.83058 2.18976 -0.681157 -0.422579 1.166522 17.05323 -0.01724 0.59960 0.140334 0.004140 0.159950 0.81605 -0.29861 1.30170 -0.259700 -0.058665 0.333301 ----------------------------------------------------------------------------------- total drift: -0.029254 -0.031212 -0.023405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3542.5228812803 eV energy without entropy= -3542.5712217802 energy(sigma->0) = -3542.53899478 d Force = 0.8902197E+00[ 0.457E+00, 0.132E+01] d Energy = 0.8855035E+00 0.472E-02 d Force = 0.3561804E+03[ 0.355E+03, 0.358E+03] d Ewald = 0.3561793E+03 0.106E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.885504 1 .order -0.890220 -1.323520 -0.456920 (g-gl).g = 0.560E+01 g.g = 0.588E+01 gl.gl = 0.618E+01 g(Force) = 0.588E+01 g(Stress)= 0.000E+00 ortho = 0.252E-01 gamma = 0.90618 trial = 0.22425 opt step = 0.34881 (harmonic = 0.34248) maximal distance =0.07884011 next E = -3542.648975 (d E = -1.01160) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5425231E-01 (-0.8790549E+01) number of electron 1802.0000340 magnetization augmentation part 100.7195598 magnetization free energy = -0.354246862756E+04 energy without entropy= -0.354251927737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1904143E+00 (-0.2319056E+00) number of electron 1802.0000341 magnetization augmentation part 100.7448165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 0.8509 free energy = -0.354265904182E+04 energy without entropy= -0.354270928378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9738361E-02 (-0.5284504E-02) number of electron 1802.0000341 magnetization augmentation part 100.7321795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 1.0666 1.6866 free energy = -0.354264930346E+04 energy without entropy= -0.354269917534E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.2601990E-02 (-0.3220260E-02) number of electron 1802.0000341 magnetization augmentation part 100.7240355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.2053 0.8800 0.8800 free energy = -0.354264670147E+04 energy without entropy= -0.354269614908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.2056183E-03 (-0.7567957E-03) number of electron 1802.0000341 magnetization augmentation part 100.7263422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 2.3541 0.9679 0.9679 0.8850 free energy = -0.354264690708E+04 energy without entropy= -0.354269643165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 6) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1477681E-03 (-0.2633832E-03) number of electron 1802.0000341 magnetization augmentation part 100.7263941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 2.3819 1.0755 1.0755 0.8364 0.8364 free energy = -0.354264675932E+04 energy without entropy= -0.354269663668E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 7) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1248262E-04 (-0.6239052E-04) number of electron 1802.0000341 magnetization augmentation part 100.7272305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 2.3852 1.1351 1.1351 0.9335 0.9335 0.6236 free energy = -0.354264674683E+04 energy without entropy= -0.354269635624E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1577901E-04 (-0.1707738E-04) number of electron 1802.0000341 magnetization augmentation part 100.7276935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.4212 1.4298 1.0564 1.0564 1.0428 0.7947 0.5414 free energy = -0.354264673105E+04 energy without entropy= -0.354269658507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 9) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4665344E-07 (-0.7399098E-05) number of electron 1802.0000341 magnetization augmentation part 100.7276935 magnetization free energy = -0.354264673101E+04 energy without entropy= -0.354269649033E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6689 2 -54.5513 3 -54.6855 4 -54.3995 5 -55.8826 6 -54.4873 7 -56.6301 8 -56.7714 9 -55.3029 10 -53.7495 11 -53.7857 12 -53.6485 13 -53.6506 14 -53.8088 15 -54.1216 16 -54.0596 17 -53.6664 18 -53.8400 19 -53.9123 20 -54.0585 21 -55.4278 22 -56.2909 23 -54.7811 24 -55.0019 25 -54.7270 26 -54.9598 27 -54.9943 28 -53.2393 29 -53.0975 30 -57.1788 31 -57.4084 32 -55.5864 33 -54.3296 34 -54.4702 35 -54.1739 36 -54.3301 37 -54.9602 38 -56.3612 39 -54.8626 40 -54.3734 41 -54.1283 42 -54.2740 43 -54.0803 44 -55.4119 45 -60.6314 46 -60.5957 47 -54.7664 48 -54.7167 49 -54.7269 50 -54.5511 51 -56.0763 52 -54.3833 53 -57.1420 54 -56.9431 55 -55.3753 56 -53.7220 57 -53.7991 58 -53.8143 59 -53.6834 60 -54.0503 61 -54.3128 62 -54.8437 63 -54.9541 64 -54.7279 65 -54.4971 66 -54.7797 67 -56.0618 68 -56.3439 69 -54.7253 70 -54.8272 71 -54.9013 72 -55.1222 73 -54.8295 74 -53.1155 75 -53.4157 76 -57.3019 77 -57.0955 78 -55.4979 79 -54.2324 80 -54.2473 81 -54.0237 82 -54.0595 83 -54.6989 84 -55.8121 85 -54.6189 86 -54.1378 87 -54.0076 88 -54.1954 89 -54.0488 90 -55.3714 91 -60.1688 92 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0.187590 0.81498 -0.31401 1.30383 -0.403442 0.060289 0.201903 ----------------------------------------------------------------------------------- total drift: -0.045505 -0.033797 -0.004687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3542.6467310079 eV energy without entropy= -3542.6964903311 energy(sigma->0) = -3542.66331745 d Force = 0.1246365E+00[-0.453E-02, 0.254E+00] d Energy = 0.1238497E+00 0.787E-03 d Force = 0.1965529E+03[ 0.196E+03, 0.197E+03] d Ewald = 0.1965530E+03-0.104E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2068773E+00 (-0.3432528E+02) number of electron 1802.0000331 magnetization augmentation part 100.7239757 magnetization free energy = -0.354285360835E+04 energy without entropy= -0.354290666273E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.7888731E+00 (-0.9481497E+00) number of electron 1802.0000328 magnetization augmentation part 100.7833246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8085 0.8085 free energy = -0.354364248141E+04 energy without entropy= -0.354369608171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.3937716E-01 (-0.2120495E-01) number of electron 1802.0000328 magnetization augmentation part 100.7516197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 1.0719 1.6178 free energy = -0.354360310425E+04 energy without entropy= -0.354365484809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1268414E-01 (-0.1437965E-01) number of electron 1802.0000328 magnetization augmentation part 100.7230275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.1813 0.8675 0.8675 free energy = -0.354359042011E+04 energy without entropy= -0.354364072592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.5196372E-03 (-0.3609396E-02) number of electron 1802.0000328 magnetization augmentation part 100.7287116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 2.3364 0.9426 0.9426 0.8934 free energy = -0.354359093975E+04 energy without entropy= -0.354364097795E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 6) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.7339248E-03 (-0.1152876E-02) number of electron 1802.0000328 magnetization augmentation part 100.7308579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 2.3664 1.0646 1.0646 0.9150 0.9150 free energy = -0.354359020582E+04 energy without entropy= -0.354364021569E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 7) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1664965E-03 (-0.1944382E-03) number of electron 1802.0000328 magnetization augmentation part 100.7336556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 2.3873 1.1853 1.1853 0.9663 0.9663 0.7911 free energy = -0.354359003933E+04 energy without entropy= -0.354364002296E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 8) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.7575136E-04 (-0.4099097E-04) number of electron 1802.0000328 magnetization augmentation part 100.7346403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.4360 1.3642 1.0538 1.0538 0.9843 0.8166 0.8166 free energy = -0.354358996357E+04 energy without entropy= -0.354363997784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 9) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2214556E-04 (-0.2897643E-04) number of electron 1802.0000328 magnetization augmentation part 100.7337157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 2.5029 1.6466 1.0415 0.9465 0.9465 0.9167 0.9167 0.5533 free energy = -0.354358994143E+04 energy without entropy= -0.354363988932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1365364E-04 (-0.1118977E-04) number of electron 1802.0000328 magnetization augmentation part 100.7336566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 2.5754 1.8879 1.0212 1.0212 1.0748 0.8750 0.8750 0.7792 0.4641 free energy = -0.354358992777E+04 energy without entropy= -0.354363990736E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 11) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.8725881E-05 (-0.3335651E-05) number of electron 1802.0000328 magnetization augmentation part 100.7336566 magnetization free energy = -0.354358991905E+04 energy without entropy= -0.354363988257E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6575 2 -54.5372 3 -54.6671 4 -54.3819 5 -55.8684 6 -54.4663 7 -56.6418 8 -56.7651 9 -55.2911 10 -53.7565 11 -53.7847 12 -53.6575 13 -53.6582 14 -53.8069 15 -54.1239 16 -54.0551 17 -53.6542 18 -53.8307 19 -53.9141 20 -54.0653 21 -55.4275 22 -56.3082 23 -54.8024 24 -55.0289 25 -54.7636 26 -55.0108 27 -55.0291 28 -53.2383 29 -53.0982 30 -57.2118 31 -57.4495 32 -55.6352 33 -54.3671 34 -54.5032 35 -54.2197 36 -54.3645 37 -54.9953 38 -56.3835 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0.167777 -0.079097 0.234388 11.51793 1.57570 9.74339 -0.007528 -0.083363 0.078258 6.11332 1.65021 4.68985 -0.048088 -0.185702 -0.108784 7.06709 3.48317 4.33964 0.110579 0.510972 0.087137 7.61564 1.91485 2.99848 0.030384 0.245010 -0.125658 9.08207 4.35211 2.80834 0.474193 0.276372 0.075614 8.80951 4.92925 4.86743 0.158812 0.215726 -0.332985 11.18406 0.75382 5.39322 -0.422138 -1.248883 0.790903 1.70238 3.39500 18.27914 0.406578 -0.425022 -0.072510 2.10921 2.26491 1.89725 -0.125567 -0.254032 -0.970071 2.23562 1.31887 -0.02329 -0.048920 -0.166293 -0.006354 18.13929 1.80738 2.20171 -0.417850 -0.306720 0.958503 17.02898 -0.01298 0.60523 0.401853 0.074363 0.212242 0.80818 -0.34137 1.31013 -0.555534 0.265210 -0.059114 ----------------------------------------------------------------------------------- total drift: -0.047043 -0.052094 0.010326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3543.5899190487 eV energy without entropy= -3543.6398825660 energy(sigma->0) = -3543.60657355 d Force = 0.9450375E+00[ 0.497E+00, 0.139E+01] d Energy = 0.9431880E+00 0.185E-02 d Force = 0.3648715E+03[ 0.363E+03, 0.367E+03] d Ewald = 0.3648813E+03-0.982E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.943188 1 .order -0.945038 -1.392910 -0.497165 (g-gl).g = 0.536E+01 g.g = 0.562E+01 gl.gl = 0.588E+01 g(Force) = 0.562E+01 g(Stress)= 0.000E+00 ortho =-0.364E-01 gamma = 0.91141 trial = 0.24916 opt step = 0.38745 (harmonic = 0.38745) maximal distance =0.08589578 next E = -3543.729739 (d E = -1.08301) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8372180E-01 (-0.1058032E+02) number of electron 1802.0000444 magnetization augmentation part 100.7325342 magnetization free energy = -0.354350620597E+04 energy without entropy= -0.354355547175E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.2352284E+00 (-0.2805045E+00) number of electron 1802.0000443 magnetization augmentation part 100.7562210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8374 0.8374 free energy = -0.354374143441E+04 energy without entropy= -0.354379068910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1056042E-01 (-0.6117662E-02) number of electron 1802.0000443 magnetization augmentation part 100.7448741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0769 1.6995 free energy = -0.354373087399E+04 energy without entropy= -0.354378020372E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2974257E-02 (-0.4134768E-02) number of electron 1802.0000443 magnetization augmentation part 100.7347226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.2061 0.8590 0.8590 free energy = -0.354372789973E+04 energy without entropy= -0.354377774038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 5) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) :-0.9542474E-04 (-0.1043857E-02) number of electron 1802.0000443 magnetization augmentation part 100.7365278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 2.3386 0.8609 0.8838 0.8838 free energy = -0.354372799515E+04 energy without entropy= -0.354377754579E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1860663E-03 (-0.4819281E-03) number of electron 1802.0000443 magnetization augmentation part 100.7380692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 2.3849 1.0320 1.0320 0.8329 0.5434 free energy = -0.354372780909E+04 energy without entropy= -0.354377763103E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 7) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9345009E-04 (-0.1879872E-03) number of electron 1802.0000443 magnetization augmentation part 100.7381150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 2.3898 1.1265 1.1265 0.8754 0.8754 0.4586 free energy = -0.354372771564E+04 energy without entropy= -0.354377732918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 8) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.1940681E-04 (-0.2118487E-04) number of electron 1802.0000443 magnetization augmentation part 100.7391641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.4235 1.4216 1.0469 1.0469 1.0818 0.8235 0.4511 free energy = -0.354372769623E+04 energy without entropy= -0.354377735625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 9) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1113818E-05 (-0.9643886E-05) number of electron 1802.0000443 magnetization augmentation part 100.7391641 magnetization free energy = -0.354372769735E+04 energy without entropy= -0.354377737438E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6524 2 -54.5306 3 -54.6591 4 -54.3731 5 -55.8619 6 -54.4572 7 -56.6483 8 -56.7609 9 -55.2827 10 -53.7592 11 -53.7830 12 -53.6596 13 -53.6596 14 -53.8044 15 -54.1249 16 -54.0507 17 -53.6470 18 -53.8255 19 -53.9111 20 -54.0639 21 -55.4242 22 -56.3088 23 -54.8063 24 -55.0355 25 -54.7721 26 -55.0265 27 -55.0377 28 -53.2423 29 -53.0969 30 -57.2119 31 -57.4591 32 -55.6515 33 -54.3758 34 -54.5120 35 -54.2359 36 -54.3754 37 -55.0066 38 -56.3917 39 -54.8832 40 -54.4048 41 -54.1602 42 -54.2903 43 -54.0853 44 -55.4042 45 -60.6476 46 -60.6228 47 -54.7128 48 -54.6785 49 -54.6927 50 -54.5172 51 -56.0372 52 -54.3555 53 -57.0995 54 -57.0377 55 -55.4007 56 -53.7135 57 -53.8059 58 -53.8316 59 -53.7081 60 -54.0340 61 -54.2536 62 -54.6662 63 -54.8256 64 -54.5128 65 -54.3552 66 -54.5587 67 -55.9021 68 -56.2563 69 -54.6222 70 -54.7454 71 -54.8339 72 -55.0328 73 -54.7386 74 -53.0879 75 -53.3755 76 -57.2755 77 -57.0682 78 -55.4594 79 -54.1968 80 -54.2190 81 -54.0031 82 -54.0281 83 -54.6678 84 -55.7684 85 -54.6071 86 -54.1313 87 -54.0106 88 -54.1849 89 -54.0382 90 -55.3668 91 -60.1186 92 -60.2330 93 -54.6181 94 -54.4916 95 -54.5814 96 -54.4540 97 -56.1845 98 -54.4730 99 -56.9985 100 -56.8814 101 -55.8206 102 -54.3257 103 -54.3538 104 -54.4066 105 -54.3547 106 -54.4617 107 -54.7273 108 -54.5338 109 -54.1987 110 -54.2569 111 -54.3805 112 -54.5257 113 -55.9898 114 -56.0800 115 -54.5465 116 -54.4786 117 -54.3660 118 -54.5590 119 -54.7219 120 -53.6798 121 -53.7239 122 -56.6765 123 -55.7710 124 -55.8435 125 -54.4668 126 -54.6151 127 -54.8620 128 -54.8249 129 -55.4973 130 -56.6276 131 -55.0854 132 -54.4812 133 -54.4544 134 -54.3013 135 -54.1895 136 -55.7135 137 -60.3942 138 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0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 26237.40688 -7899.87989 4930.89357 -1218.34171 -360.62784 -159.58704 Hartree 54089.94662 17339.66341 33046.78692 533.05138 -195.15052 -667.04495 E(xc) -7461.65889 -7444.12839 -7458.91960 -10.44330 -2.15993 4.00838 Local ************-31819.14469-60623.03273 491.02383 462.73891 888.83494 n-local -3898.76221 -3917.61015 -3925.12548 6.69617 10.94351 0.94888 augment 807.88537 806.14972 808.23035 2.84751 2.74259 1.36438 Kinetic 30930.40718 30600.36947 30942.12020 202.07699 89.42533 -80.29971 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 39.3252618 37.7908536 93.3246113 6.9108668 7.9120593 -11.7751214 in kB 10.2686901 9.8680225 24.3691071 1.8045792 2.0660126 -3.0747430 external PRESSURE = 14.8352732 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.976E+02 -.119E+03 -.108E+03 0.965E+02 0.119E+03 0.108E+03 0.108E+01 0.652E+00 0.502E+00 0.133E-02 0.593E-03 0.143E-02 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6.70033 -0.058616 0.016319 0.034851 3.14563 12.05641 2.87662 0.046892 -0.096868 -0.009113 1.87154 10.30838 1.75519 0.043408 -0.104273 -0.030252 14.25605 8.44324 4.54711 -0.004282 0.101772 0.058595 16.63554 8.36491 4.81226 -0.001933 0.063645 0.056948 17.10253 8.34759 0.57885 -0.011141 0.050797 0.060391 14.67698 8.74721 0.29248 -0.025691 0.038789 0.027305 12.89451 11.90676 5.87103 -0.083198 0.136172 0.028522 13.46857 9.90027 4.66729 -0.076387 -0.027780 0.059989 11.31135 11.22166 1.16777 0.023051 0.057912 -0.046637 1.38816 6.56045 3.81089 -0.038959 0.042044 -0.061569 17.93256 6.34847 3.51562 0.032883 -0.015362 0.095929 0.17935 7.26919 4.86578 -0.149520 0.084855 -0.021289 0.99015 8.94170 0.95348 -0.080180 0.111121 -0.038493 0.54768 7.26950 0.91134 -0.014703 0.007865 0.094834 2.07054 7.77170 1.68255 -0.070673 -0.084387 0.041403 9.69040 -0.24490 6.64247 0.087995 0.132715 0.034659 11.01840 16.19449 6.00189 -0.116260 0.100739 -0.164968 9.52520 16.62722 1.94620 0.065647 -0.164091 0.030042 8.65828 0.39550 2.49894 -0.027065 -0.192699 0.018130 6.67669 4.48785 8.37335 0.101367 0.053622 0.099401 6.44021 3.22413 6.37799 0.021465 -0.119072 0.064221 10.38516 1.55212 6.91712 -0.180044 0.126332 0.109296 10.66654 2.96690 8.80572 -0.143702 0.131288 0.219606 12.05903 4.62065 12.84223 -0.194046 -0.038507 -0.046454 7.40230 6.27110 13.58683 0.018686 -0.110740 -0.135205 11.52531 6.07108 14.80520 -0.070861 -0.035319 -0.152289 7.96485 10.04689 11.53572 0.130727 0.037426 -0.031082 7.94999 7.92958 12.67223 0.189919 0.034452 -0.003857 10.39086 9.56207 15.82946 -0.060192 0.076282 0.059863 10.18688 11.80899 14.79456 -0.027447 0.013451 -0.059308 6.76526 14.04406 8.57754 -0.014951 -0.139417 -0.051882 8.84572 13.67929 9.86651 0.004984 -0.026784 -0.075258 6.59778 11.55461 12.87117 0.048910 0.041559 0.009524 4.54440 11.83906 11.52977 -0.017723 -0.036200 -0.011887 4.39241 17.70665 9.16490 -0.040430 -0.185103 -0.023567 4.96666 15.43775 8.22429 0.019559 -0.086828 -0.061545 2.75001 13.50062 11.37460 -0.066725 0.167528 -0.030059 11.29443 12.11354 12.05591 0.064164 0.012813 -0.053274 10.62203 13.20547 10.82886 0.028125 0.038482 -0.023369 10.36804 11.43963 10.69805 0.018790 0.039593 -0.032107 8.35045 13.60050 13.84125 0.026872 -0.020374 -0.049028 9.24507 14.52073 12.60707 0.001576 -0.004871 -0.025305 10.12979 13.57076 13.81337 0.060707 0.068698 0.005934 2.62793 1.80308 16.05897 0.169310 -0.222930 -0.207342 3.20105 1.10954 13.76995 -0.213522 0.092739 -0.307285 17.78862 17.23342 13.37083 0.206409 0.182857 -0.142572 17.80205 -0.93403 15.72324 -0.403763 0.276448 0.051307 14.13322 3.63818 1.34230 -0.208073 -0.118670 0.058134 15.74056 1.89033 1.42841 0.138987 -0.003672 0.226141 0.10731 4.39528 17.61605 0.134777 -0.076573 -0.178642 16.74619 5.95363 17.23367 -0.106294 -0.387034 -0.090194 0.06586 2.00029 8.81760 0.282947 0.312013 -0.260590 14.40316 5.68319 18.25275 0.218309 -0.026795 0.023338 17.29761 4.39819 9.20830 0.363371 -0.459915 -0.933858 0.60701 1.31881 6.17010 -0.531116 0.656309 0.691227 16.98257 4.49549 2.84631 0.012301 0.038117 0.107076 5.90932 17.49246 -0.07413 -0.054339 0.029865 0.002890 2.11173 12.20826 17.46879 0.066406 0.587026 -0.257150 1.54530 16.37473 15.54960 0.205460 -0.678904 0.768529 14.63181 11.68890 7.53291 0.033400 -0.213181 0.031279 13.84812 16.11893 8.63863 -1.160260 2.758723 1.674779 14.92342 16.60540 3.38689 0.199113 -0.405060 0.085934 12.02758 7.34022 5.83406 -0.028509 0.041146 0.284822 6.29475 10.04536 6.20628 -0.664611 0.060482 -0.031535 10.27205 12.41917 6.61744 0.311887 0.536254 0.088389 3.29253 3.24039 8.34010 -0.794754 0.391729 -0.920347 6.77129 0.84211 10.31251 -0.012884 0.270181 -0.265088 4.67287 2.61177 14.42912 0.123808 -0.040556 0.345680 13.38582 1.50920 13.43697 0.027583 -0.130018 -0.021448 0.44534 -0.00106 17.47804 -0.226732 0.024629 0.070787 17.75138 5.07024 14.03093 -0.094041 -0.544908 0.365581 9.03483 1.51707 0.01992 0.926527 0.413063 -0.758238 12.01537 4.45940 16.44124 0.373683 0.794668 -0.157222 14.91819 -0.36787 17.47304 0.191674 -0.082089 -0.102326 18.13462 9.10421 16.17052 0.066651 -0.027107 0.047368 13.53147 5.26849 14.24844 -0.323296 -0.180478 0.138093 16.47041 7.25638 11.27018 0.927394 0.407631 -1.571355 17.57760 17.76932 4.17022 -0.249223 0.735238 -0.730100 18.04646 15.75293 8.35634 0.047444 0.058291 0.117938 2.81852 12.59196 5.49076 -0.022448 -0.139444 -0.093288 12.94808 9.30204 2.15443 0.090487 0.102815 -0.036939 11.98981 14.56163 5.73605 0.365433 0.252727 0.912950 10.13850 14.20560 1.48406 -0.290908 0.235463 -0.464126 11.33943 4.28366 10.15384 -1.182705 0.186595 0.510383 6.85473 5.29004 10.68374 0.237363 -0.017797 0.100915 9.38030 7.42510 14.98639 -0.084761 -0.048717 -0.022374 4.35144 13.15311 9.28177 -0.100669 -0.073788 -0.098153 3.05957 0.90666 11.25092 -0.173533 -0.574567 -0.036463 1.19780 15.40560 13.17087 0.167003 0.387979 -0.625547 1.26148 14.22328 16.48057 0.182520 -0.022994 -0.015248 18.06874 2.54763 8.00937 0.059954 -0.022834 0.109929 8.10506 11.61181 6.14922 -0.403048 0.038857 -0.057033 14.28364 13.82511 8.51983 -0.048521 -0.137000 0.470898 0.42717 3.51547 15.51444 -0.153609 0.434324 0.085102 5.17152 1.90240 8.88235 0.117587 -0.392417 -0.242443 14.74794 6.10855 12.42072 -0.168047 -0.209227 -0.449848 10.09087 3.24015 17.06004 0.032202 -0.046401 0.080440 10.85508 14.81566 3.67136 -0.021786 0.037537 0.333509 17.58392 17.08907 6.45311 -0.155042 0.142362 0.463607 1.84517 17.56738 12.35325 0.027488 -0.146807 0.020422 8.96186 4.45107 10.05019 -0.246718 -0.162080 0.019135 12.19019 12.86897 14.56414 0.101302 0.056172 0.090834 13.58733 12.87019 16.25737 -0.042882 0.073404 -0.092688 13.51392 14.56755 14.91225 0.059496 0.029645 -0.027787 15.25617 10.24565 13.59184 -0.133282 0.092538 0.192236 14.09800 10.52093 15.43492 -0.154240 0.118828 -0.056329 13.09315 10.57727 13.54245 -0.019326 0.131144 0.105394 3.21714 16.99409 3.42038 -0.093115 -0.078697 0.113508 3.89854 14.97050 3.24752 0.102685 -0.110327 0.138044 3.05563 15.76454 5.19886 -0.204268 -0.270697 0.002935 6.54611 16.50807 2.72375 -0.235695 -0.211841 -0.224933 5.23400 -0.14601 3.33340 -0.116728 0.024976 -0.226828 7.01780 17.68219 4.48512 -0.190571 0.109426 -0.242102 4.25337 8.58161 18.12961 -0.024184 0.045068 -0.006718 5.98265 7.57215 0.72341 0.013503 0.182340 -0.054159 6.30795 9.07773 -0.75333 -0.195450 0.148835 -0.145034 4.48274 8.62361 15.23320 -0.029001 0.083860 -0.015655 6.65993 8.50812 15.23048 -0.245996 -0.241323 -0.021809 5.50332 6.92924 14.27557 -0.079018 0.033209 -0.009972 13.91007 3.80529 6.58771 0.175220 -0.260822 -0.136506 12.19417 2.49743 6.63131 -0.115040 -0.182875 -0.125819 12.29374 4.22375 7.92072 -0.064410 -0.068659 0.111529 12.03053 0.45706 7.92684 -0.030438 -0.310767 0.048064 13.11853 0.17127 9.77389 0.160522 -0.128738 0.231258 11.52162 1.58154 9.74327 0.024795 -0.130655 0.055167 6.10843 1.65016 4.67497 0.020943 -0.162325 -0.114920 7.07257 3.47967 4.34429 0.084934 0.792985 0.091762 7.62460 1.92315 2.99455 0.021298 0.283241 -0.105572 9.08549 4.36631 2.80894 0.440674 0.361119 -0.024027 8.81898 4.93250 4.87658 0.175447 0.125697 -0.488111 11.18262 0.71306 5.40267 -0.409585 -1.141963 0.837732 1.69825 3.38613 18.29431 0.467521 -0.237365 -0.263595 2.12091 2.26274 1.89573 -0.175410 -0.321343 -0.813936 2.23158 1.31264 -0.01876 0.112511 -0.360280 -0.168538 18.13578 1.79808 2.21036 -0.269387 -0.248831 0.543601 17.02093 -0.01136 0.60769 0.473932 0.091389 0.229906 0.80440 -0.35655 1.31363 -0.632793 0.369491 -0.189353 ----------------------------------------------------------------------------------- total drift: -0.013937 -0.012921 -0.000126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3543.7276973452 eV energy without entropy= -3543.7773743843 energy(sigma->0) = -3543.74425636 d Force = 0.1380752E+00[ 0.210E-03, 0.276E+00] d Energy = 0.1377783E+00 0.297E-03 d Force = 0.2009713E+03[ 0.200E+03, 0.202E+03] d Ewald = 0.2009730E+03-0.173E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3110093E-01 (-0.3830448E+02) number of electron 1802.0000444 magnetization augmentation part 100.7197152 magnetization free energy = -0.354375879717E+04 energy without entropy= -0.354380895482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.9360748E+00 (-0.1101653E+01) number of electron 1802.0000445 magnetization augmentation part 100.7697578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8172 0.8172 free energy = -0.354469487201E+04 energy without entropy= -0.354474515494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.4013179E-01 (-0.2371890E-01) number of electron 1802.0000444 magnetization augmentation part 100.7395051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 1.1013 1.5830 free energy = -0.354465474022E+04 energy without entropy= -0.354470569266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9007698E-02 (-0.1929868E-01) number of electron 1802.0000444 magnetization augmentation part 100.7100011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 2.1325 0.9248 0.6968 free energy = -0.354464573252E+04 energy without entropy= -0.354468943854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 5) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2038696E-02 (-0.8544610E-02) number of electron 1802.0000444 magnetization augmentation part 100.7112519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.2853 0.7873 0.7873 0.6691 free energy = -0.354464369383E+04 energy without entropy= -0.354469402060E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1795337E-02 (-0.1844704E-02) number of electron 1802.0000444 magnetization augmentation part 100.7176995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 2.3556 1.0094 1.0094 0.8545 0.5065 free energy = -0.354464189849E+04 energy without entropy= -0.354469080856E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2628529E-03 (-0.5869776E-03) number of electron 1802.0000444 magnetization augmentation part 100.7198493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.3916 1.1413 1.1413 0.8462 0.8462 0.5030 free energy = -0.354464163564E+04 energy without entropy= -0.354469148719E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.4407765E-04 (-0.6190856E-04) number of electron 1802.0000444 magnetization augmentation part 100.7216988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 2.4317 1.3880 1.0184 1.0184 1.1151 0.8151 0.5020 free energy = -0.354464159156E+04 energy without entropy= -0.354469139606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1547943E-04 (-0.2961353E-04) number of electron 1802.0000444 magnetization augmentation part 100.7215423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.4931 1.6366 1.0726 0.9891 0.9891 0.8522 0.8522 0.5028 free energy = -0.354464157608E+04 energy without entropy= -0.354469125161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 10) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.2253480E-05 (-0.8418868E-05) number of electron 1802.0000444 magnetization augmentation part 100.7215423 magnetization free energy = -0.354464157833E+04 energy without entropy= -0.354469127540E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5767 2 -54.4549 3 -54.5972 4 -54.3057 5 -55.7993 6 -54.4032 7 -56.6500 8 -56.7214 9 -55.2711 10 -53.7445 11 -53.7752 12 -53.6591 13 -53.6565 14 -53.8053 15 -54.1229 16 -54.0449 17 -53.6369 18 -53.8202 19 -53.9038 20 -54.0584 21 -55.4156 22 -56.2875 23 -54.7878 24 -55.0168 25 -54.7570 26 -55.0118 27 -55.0180 28 -53.2365 29 -53.1000 30 -57.2200 31 -57.4714 32 -55.6563 33 -54.3849 34 -54.5203 35 -54.2525 36 -54.3911 37 -55.0142 38 -56.3935 39 -54.8919 40 -54.4029 41 -54.1487 42 -54.2969 43 -54.1025 44 -55.4278 45 -60.6592 46 -60.6309 47 -54.7747 48 -54.7164 49 -54.7209 50 -54.5508 51 -56.0645 52 -54.3894 53 -57.1202 54 -56.9724 55 -55.4397 56 -53.7297 57 -53.8311 58 -53.8777 59 -53.7450 60 -54.0441 61 -54.2646 62 -54.6185 63 -54.7912 64 -54.4507 65 -54.3162 66 -54.4857 67 -55.8555 68 -56.2571 69 -54.6118 70 -54.7447 71 -54.8374 72 -55.0377 73 -54.7421 74 -53.1150 75 -53.3808 76 -57.2655 77 -57.0588 78 -55.4603 79 -54.1876 80 -54.2159 81 -53.9978 82 -54.0138 83 -54.6645 84 -55.7606 85 -54.6131 86 -54.1400 87 -54.0162 88 -54.1897 89 -54.0460 90 -55.3816 91 -60.1022 92 -60.2384 93 -54.6397 94 -54.5161 95 -54.5961 96 -54.4776 97 -56.1883 98 -54.4888 99 -56.9855 100 -56.9123 101 -55.8108 102 -54.3252 103 -54.3543 104 -54.3978 105 -54.3534 106 -54.4636 107 -54.7319 108 -54.5466 109 -54.2051 110 -54.2661 111 -54.3917 112 -54.5310 113 -55.9996 114 -56.1124 115 -54.5745 116 -54.5020 117 -54.3996 118 -54.6074 119 -54.7484 120 -53.6786 121 -53.7293 122 -56.7714 123 -55.8395 124 -55.8728 125 -54.4841 126 -54.6306 127 -54.8909 128 -54.8367 129 -55.5051 130 -56.6213 131 -55.0870 132 -54.4886 133 -54.4636 134 -54.3064 135 -54.1963 136 -55.7203 137 -60.4011 138 -60.4650 139 -55.2069 140 -54.8259 141 -54.6185 142 -54.9650 143 -56.3993 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5.27479 14.24789 0.224228 0.335678 -0.175178 16.48082 7.25515 11.26182 -0.084150 -0.001548 0.225132 17.58241 17.77513 4.17409 -0.016462 0.079383 -0.038718 18.05742 15.74884 8.36483 0.041042 0.118169 -0.088850 2.82050 12.59061 5.48841 -0.046705 -0.087564 -0.068976 12.94792 9.30643 2.15923 0.009492 0.122701 -0.020175 11.98535 14.56254 5.74499 0.111557 -0.106759 0.099180 10.13768 14.21928 1.47890 -0.077337 0.107939 -0.068752 11.32528 4.29632 10.15359 -0.890472 0.147336 0.383970 6.84353 5.29385 10.68603 -0.341853 0.116572 -0.074227 9.37771 7.42832 14.98552 -0.062385 0.000423 0.050497 4.35252 13.14099 9.27610 -0.166738 0.055129 -0.018716 3.06924 0.91086 11.23361 -0.274770 -1.025868 0.008732 1.19720 15.41281 13.15626 -0.140154 0.079596 -0.282942 1.26770 14.21950 16.47267 0.085310 -0.036485 -0.077288 18.08291 2.55479 8.02766 0.046843 0.008919 -0.033617 8.09420 11.60912 6.16325 -0.332262 -0.096471 -0.032004 14.27870 13.82301 8.52332 0.022029 -0.013683 0.084649 0.42843 3.51360 15.51547 -0.112869 0.796274 -0.157169 5.17570 1.90772 8.87203 0.088321 -0.304618 -0.173038 14.73847 6.11901 12.41564 -0.044974 -0.003045 -0.140971 10.08437 3.24320 17.05290 0.104670 -0.015362 0.087242 10.84280 14.81729 3.67940 0.036425 -0.057378 0.239664 17.58771 17.08497 6.46065 -0.042137 0.032819 0.370314 1.83986 17.57034 12.32353 -0.193037 -0.158354 0.220338 8.94869 4.44834 10.05147 -0.257924 -0.107671 0.032974 12.19207 12.88314 14.57212 0.036940 0.037492 0.068487 13.58935 12.88323 16.26156 -0.032270 0.045754 -0.003945 13.52310 14.57542 14.91382 0.048722 0.068532 -0.030970 15.24705 10.24080 13.60657 -0.111839 0.073299 0.166694 14.08923 10.53042 15.44448 -0.162528 0.076914 0.051828 13.08727 10.58283 13.55208 -0.063143 0.112628 0.070224 3.20308 16.97522 3.42564 -0.223929 0.005812 0.056220 3.87999 14.95055 3.26466 0.096712 -0.082641 0.127782 3.04812 15.75961 5.21552 -0.267114 -0.278482 0.012842 6.52645 16.49183 2.71386 -0.348063 -0.190806 -0.195009 5.20889 -0.15867 3.32130 -0.074227 -0.046194 -0.168817 7.00916 17.67074 4.45635 -0.225728 0.213230 -0.146446 4.24328 8.57623 18.12617 -0.008296 0.061643 -0.001511 5.98982 7.58204 0.70736 -0.028139 0.169859 -0.030946 6.29208 9.08691 -0.76997 -0.184500 0.216864 -0.194125 4.48783 8.62764 15.22658 -0.052768 0.113948 -0.030624 6.66340 8.49795 15.21249 -0.210791 -0.235937 -0.007981 5.49025 6.92620 14.26772 -0.057008 -0.007047 -0.061703 13.89477 3.80551 6.57875 0.244808 -0.283892 -0.100855 12.19395 2.48040 6.64173 -0.133993 -0.216352 -0.182169 12.29111 4.21066 7.92804 -0.043536 -0.112142 0.129486 12.03935 0.45532 7.93178 0.039454 -0.270729 0.208726 13.12874 0.17897 9.78741 0.083539 -0.027704 0.144822 11.52835 1.59024 9.74369 0.052892 -0.154382 0.041066 6.10011 1.64819 4.64762 0.148533 -0.073664 -0.118445 7.08313 3.48274 4.35347 0.052018 0.761135 0.095699 7.64050 1.94096 2.98647 -0.029744 0.331305 -0.000092 9.09657 4.39532 2.80970 0.370315 0.468445 -0.124086 8.83757 4.93963 4.88694 0.106498 0.153531 -0.585792 11.17536 0.62857 5.42888 -0.170176 -0.716997 0.826333 1.69646 3.36787 0.01056 0.551815 0.110169 -0.516190 2.13932 2.25523 1.88363 -0.055531 -0.365108 0.007540 2.22583 1.29757 -0.01281 0.286176 -0.556631 -0.304251 18.12652 1.77892 2.23177 -0.019491 -0.144463 -0.482279 17.01234 -0.00746 0.61466 0.338528 0.021503 0.248709 0.79047 -0.37882 1.31755 -0.584160 0.436057 -0.298200 ----------------------------------------------------------------------------------- total drift: -0.033788 0.008499 -0.064953 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3544.6415783319 eV energy without entropy= -3544.6912753951 energy(sigma->0) = -3544.65814402 d Force = 0.9149672E+00[ 0.376E+00, 0.145E+01] d Energy = 0.9138810E+00 0.109E-02 d Force = 0.3841550E+03[ 0.381E+03, 0.387E+03] d Ewald = 0.3841649E+03-0.986E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.913881 1 .order -0.914967 -1.454251 -0.375684 (g-gl).g = 0.566E+01 g.g = 0.606E+01 gl.gl = 0.562E+01 g(Force) = 0.606E+01 g(Stress)= 0.000E+00 ortho = 0.152E-02 gamma = 1.00714 trial = 0.24009 opt step = 0.32371 (harmonic = 0.32371) maximal distance =0.07669661 next E = -3544.708093 (d E = -0.98040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3648690E-01 (-0.4653991E+01) number of electron 1802.0000366 magnetization augmentation part 100.7155651 magnetization free energy = -0.354460508918E+04 energy without entropy= -0.354465066983E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1066886E+00 (-0.1252776E+00) number of electron 1802.0000367 magnetization augmentation part 100.7245181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 0.8581 free energy = -0.354471177777E+04 energy without entropy= -0.354475695981E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.4440976E-02 (-0.2757646E-02) number of electron 1802.0000367 magnetization augmentation part 100.7193563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 1.0870 1.6444 free energy = -0.354470733679E+04 energy without entropy= -0.354475325633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9329159E-03 (-0.2068135E-02) number of electron 1802.0000367 magnetization augmentation part 100.7155853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 2.1689 0.9671 0.6705 free energy = -0.354470640388E+04 energy without entropy= -0.354474933664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2067437E-03 (-0.1027585E-02) number of electron 1802.0000367 magnetization augmentation part 100.7152720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 2.3042 0.7939 0.7939 0.6256 free energy = -0.354470619713E+04 energy without entropy= -0.354475104680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 6) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1999571E-03 (-0.1719640E-03) number of electron 1802.0000367 magnetization augmentation part 100.7164259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.3761 1.0820 1.0820 0.8136 0.5184 free energy = -0.354470599718E+04 energy without entropy= -0.354475028362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.4944333E-04 (-0.6741364E-04) number of electron 1802.0000367 magnetization augmentation part 100.7168910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 2.4180 1.1662 1.1662 0.8507 0.8507 0.5212 free energy = -0.354470594773E+04 energy without entropy= -0.354475030775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 8) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.2134139E-04 (-0.8420203E-05) number of electron 1802.0000367 magnetization augmentation part 100.7171280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.4471 1.0811 1.0811 1.2065 1.2065 0.7535 0.5242 free energy = -0.354470592639E+04 energy without entropy= -0.354475020249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 9) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.2477971E-04 (-0.4676623E-05) number of electron 1802.0000367 magnetization augmentation part 100.7170295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.5149 1.6601 1.0038 1.0038 1.1135 0.8238 0.8238 0.5232 free energy = -0.354470590161E+04 energy without entropy= -0.354475005999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 10) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.1731102E-04 (-0.3737088E-05) number of electron 1802.0000367 magnetization augmentation part 100.7168908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 2.5529 1.7499 0.9641 0.9641 1.1280 0.8628 0.8628 0.5417 0.5321 free energy = -0.354470588430E+04 energy without entropy= -0.354474998919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.9002819E-05 (-0.2239454E-05) number of electron 1802.0000367 magnetization augmentation part 100.7168908 magnetization free energy = -0.354470587530E+04 energy without entropy= -0.354474995770E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5482 2 -54.4260 3 -54.5731 4 -54.2802 5 -55.7754 6 -54.3818 7 -56.6541 8 -56.7065 9 -55.2670 10 -53.7392 11 -53.7723 12 -53.6595 13 -53.6561 14 -53.8057 15 -54.1219 16 -54.0431 17 -53.6327 18 -53.8179 19 -53.9025 20 -54.0577 21 -55.4131 22 -56.2811 23 -54.7820 24 -55.0112 25 -54.7537 26 -55.0086 27 -55.0125 28 -53.2322 29 -53.1017 30 -57.2265 31 -57.4777 32 -55.6613 33 -54.3918 34 -54.5265 35 -54.2614 36 -54.3995 37 -55.0197 38 -56.3956 39 -54.8949 40 -54.4024 41 -54.1443 42 -54.2988 43 -54.1074 44 -55.4348 45 -60.6648 46 -60.6354 47 -54.7923 48 -54.7267 49 -54.7280 50 -54.5596 51 -56.0711 52 -54.3987 53 -57.1241 54 -56.9525 55 -55.4484 56 -53.7311 57 -53.8355 58 -53.8889 59 -53.7504 60 -54.0399 61 -54.2591 62 -54.5840 63 -54.7591 64 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221 -54.8372 222 -55.1839 223 -54.6242 224 -54.2594 225 -54.2705 226 -53.9948 227 -53.8580 228 -55.5009 229 -57.6311 230 -59.8102 231 -54.9999 232 -54.6781 233 -54.4219 234 -54.7834 235 -55.9982 236 -54.4171 237 -56.9330 238 -57.2037 239 -55.5282 240 -54.0139 241 -53.9562 242 -54.0535 243 -54.0092 244 -54.0524 245 -54.2613 246 -54.2274 247 -54.1053 248 -54.1758 249 -54.1079 250 -54.1759 251 -55.4900 252 -56.1159 253 -54.6828 254 -54.6865 255 -54.9610 256 -55.1778 257 -54.9604 258 -53.4500 259 -53.5300 260 -57.4916 261 -57.2222 262 -56.1623 263 -54.7670 264 -55.0891 265 -54.8340 266 -55.5463 267 -56.5614 268 -57.0661 269 -54.8112 270 -54.0162 271 -53.9977 272 -54.2169 273 -54.0971 274 -54.2944 275 -58.8135 276 -60.1233 277 -37.7654 278 -37.5783 279 -37.7125 280 -37.0483 281 -37.1893 282 -37.4578 283 -37.1911 284 -37.4470 285 -37.2561 286 -37.4290 287 -37.7822 288 -37.9406 289 -37.8925 290 -38.0100 291 -36.6088 292 -36.5600 293 -36.6127 294 -37.0594 295 -36.9534 296 -36.9208 297 -37.8858 298 -37.7653 299 -37.5170 300 -37.8798 301 -37.3181 302 -37.8942 303 -37.7114 304 -37.3025 305 -37.9359 306 -37.9127 307 -37.8957 308 -37.5786 309 -37.4862 310 -37.5705 311 -37.3673 312 -37.9299 313 -37.6059 314 -37.6777 315 -37.9700 316 -37.8008 317 -37.9356 318 -38.1083 319 -36.5123 320 -36.6865 321 -36.8196 322 -37.2942 323 -37.0581 324 -37.4192 325 -37.5497 326 -37.4729 327 -37.1321 328 -37.4357 329 -37.1104 330 -37.3811 331 -37.6582 332 -37.2325 333 -37.4968 334 -37.8185 335 -37.7252 336 -37.8772 337 -37.8235 338 -38.0263 339 -37.7145 340 -37.6106 341 -37.5750 342 -37.7264 343 -38.0678 344 -37.9841 345 -38.1745 346 -37.8560 347 -37.1342 348 -37.1533 349 -37.0466 350 -36.9712 351 -37.1928 352 -37.0185 353 -37.8415 354 -37.9740 355 -37.9137 356 -37.8583 357 -37.5335 358 -37.4829 359 -37.5756 360 -37.2827 361 -38.0656 362 -37.9837 363 -38.1780 364 -37.7744 365 -37.9127 366 -37.8015 367 -37.6229 368 -37.7362 369 -37.6104 370 -37.6149 371 -37.9813 372 -38.0624 373 -38.3924 374 -38.0001 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0.034213 -0.457582 0.812466 1.69584 3.36151 0.01874 0.579984 0.237809 -0.609857 2.14573 2.25261 1.87941 0.007770 -0.383298 0.321251 2.22383 1.29232 -0.01073 0.345418 -0.625592 -0.352917 18.12330 1.77224 2.23922 0.056445 -0.112226 -0.770592 17.00935 -0.00610 0.61709 0.298165 -0.001920 0.251808 0.78561 -0.38658 1.31892 -0.570391 0.460368 -0.344913 ----------------------------------------------------------------------------------- total drift: -0.038461 0.025388 -0.063531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3544.7058752973 eV energy without entropy= -3544.7499577010 energy(sigma->0) = -3544.72056943 d Force = 0.6420217E-01[-0.245E-02, 0.131E+00] d Energy = 0.6429697E-01-0.948E-04 d Force = 0.1324913E+03[ 0.132E+03, 0.133E+03] d Ewald = 0.1324918E+03-0.521E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7381252E-02 (-0.3312315E+02) number of electron 1802.0000298 magnetization augmentation part 100.7303539 magnetization free energy = -0.354471326555E+04 energy without entropy= -0.354474819745E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.8268743E+00 (-0.9595057E+00) number of electron 1802.0000298 magnetization augmentation part 100.7690883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8357 0.8357 free energy = -0.354554013983E+04 energy without entropy= -0.354557516356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.3506929E-01 (-0.1984089E-01) number of electron 1802.0000298 magnetization augmentation part 100.7433942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 1.0779 1.6393 free energy = -0.354550507053E+04 energy without entropy= -0.354554194956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.9236717E-02 (-0.1480758E-01) number of electron 1802.0000298 magnetization augmentation part 100.7212357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 2.1466 0.9500 0.6943 free energy = -0.354549583382E+04 energy without entropy= -0.354553061176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1857061E-02 (-0.5897277E-02) number of electron 1802.0000298 magnetization augmentation part 100.7211765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 2.2911 0.8126 0.8126 0.7004 free energy = -0.354549397676E+04 energy without entropy= -0.354553181119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 6) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1455094E-02 (-0.1132416E-02) number of electron 1802.0000298 magnetization augmentation part 100.7254545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 2.3651 1.0393 1.0393 0.8299 0.5740 free energy = -0.354549252166E+04 energy without entropy= -0.354553028092E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 7) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.6182227E-03 (-0.3331322E-03) number of electron 1802.0000298 magnetization augmentation part 100.7265820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 2.4136 1.1888 1.1888 0.8788 0.8788 0.5703 free energy = -0.354549190344E+04 energy without entropy= -0.354553000867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 8) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.2621439E-03 (-0.8201183E-04) number of electron 1802.0000298 magnetization augmentation part 100.7285514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 2.4401 1.2504 1.2504 1.0343 1.0343 0.7795 0.5725 free energy = -0.354549164129E+04 energy without entropy= -0.354552969499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 9) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2151658E-04 (-0.6592537E-04) number of electron 1802.0000298 magnetization augmentation part 100.7277925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.4684 1.4465 1.1914 1.0149 1.0149 0.5721 0.8369 0.8369 free energy = -0.354549161978E+04 energy without entropy= -0.354552967017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.2167953E-04 (-0.8037205E-05) number of electron 1802.0000298 magnetization augmentation part 100.7278035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 2.5639 1.9414 1.1405 1.1405 1.3206 0.5709 0.8231 0.8231 0.8830 free energy = -0.354549159810E+04 energy without entropy= -0.354552965410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 11) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) : 0.8250048E-05 (-0.3990664E-05) number of electron 1802.0000298 magnetization augmentation part 100.7278035 magnetization free energy = -0.354549158985E+04 energy without entropy= -0.354552967057E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6162 2 -54.5132 3 -54.6290 4 -54.3339 5 -55.8206 6 -54.4361 7 -56.6483 8 -56.7628 9 -55.2937 10 -53.7425 11 -53.7780 12 -53.6757 13 -53.6702 14 -53.8244 15 -54.1201 16 -54.0455 17 -53.6289 18 -53.8236 19 -53.9016 20 -54.0637 21 -55.4140 22 -56.2716 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0.192148 0.293884 14.15935 3.62138 1.34117 -0.436175 -0.173201 0.209551 15.77046 1.87903 1.44502 0.172864 0.021181 0.272305 0.11660 4.39779 17.58767 -0.003833 -0.218487 0.063634 16.75170 5.93547 17.25129 -0.016376 0.027438 -0.331534 0.19465 2.07612 8.84812 0.255297 0.169166 -0.162492 14.41373 5.64889 18.24836 0.071523 0.048682 0.005145 17.34989 4.42765 9.23554 0.280756 -0.250822 -0.565114 0.60403 1.31948 6.21691 0.188415 -0.083342 0.240767 16.98379 4.49677 2.88105 0.061805 0.029891 -0.053398 5.90226 17.50291 -0.08058 0.056834 0.113927 0.058525 2.14400 12.20539 17.42029 -0.002869 -0.227718 -0.117344 1.55725 16.35833 15.53265 -0.331118 0.566757 -0.411603 14.66441 11.68830 7.53634 0.007344 0.209416 0.032063 13.80372 16.14580 8.65104 0.561255 -1.296102 -0.818560 14.91288 16.59449 3.39033 0.138797 0.089667 0.059348 12.02153 7.33185 5.86046 0.073085 0.154326 0.371139 6.26974 10.02703 6.19864 0.317135 0.232909 0.027666 10.25845 12.42680 6.62871 -0.470625 -0.386095 -0.071171 3.30977 3.27785 8.30448 0.468089 -0.077958 0.219697 6.82463 0.88867 10.25728 0.191773 0.067533 -0.108438 4.67786 2.60734 14.42246 0.153320 0.099584 -0.048815 13.40127 1.49578 13.41471 0.155345 0.150673 -0.083179 0.38721 0.00602 17.47705 0.014353 -0.571199 -0.294734 17.74446 5.09452 14.03369 0.099152 -0.032684 0.044042 9.03372 1.53737 0.00884 -0.693404 -0.193883 0.540218 12.01699 4.46973 16.42829 -0.338251 -0.621945 0.185349 14.90024 -0.38862 17.45641 -0.074794 -0.022171 -0.142788 18.15185 9.07942 16.18244 -0.066546 -0.097035 -0.032425 13.49769 5.28859 14.24378 0.123194 0.217944 -0.124574 16.48843 7.25216 11.26139 -0.410717 -0.111968 0.798824 17.58892 17.78037 4.18104 0.137379 -0.386497 0.413291 18.07103 15.74567 8.37303 0.015742 0.074804 0.093428 2.82217 12.58813 5.48483 -0.062716 -0.015689 -0.025296 12.94750 9.31330 2.16480 -0.050737 0.132236 0.004636 11.98037 14.56084 5.75364 -0.061078 -0.329553 -0.431625 10.13664 14.23645 1.47351 0.160868 -0.024238 0.413767 11.29858 4.31318 10.15750 0.563607 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12.89931 16.26692 -0.018380 0.013346 0.129930 13.53468 14.58586 14.91532 0.028374 0.081790 -0.021179 15.23483 10.23580 13.62619 -0.065177 0.007996 0.119522 14.07666 10.54258 15.45702 -0.172057 0.015647 0.188498 13.07923 10.59081 13.56436 -0.128024 0.077649 0.019920 3.18287 16.95302 3.43239 -0.325570 0.069100 0.008995 3.85891 14.92574 3.28675 0.086982 -0.006251 0.098714 3.03556 15.75021 5.23567 -0.190363 -0.211489 -0.085577 6.49807 16.47008 2.69971 -0.443640 -0.157274 -0.135676 5.17807 -0.17472 3.30495 -0.027018 -0.156129 -0.076023 6.99585 17.66010 4.42047 -0.239504 0.282882 -0.062858 4.23117 8.57062 18.12205 0.019220 0.038430 -0.008322 5.99788 7.59596 0.68779 -0.061889 0.137557 -0.006821 6.27078 9.10087 -0.79253 -0.223394 0.188593 -0.232165 4.49319 8.63401 15.21818 -0.052324 0.120590 -0.044504 6.66508 8.48284 15.19087 -0.057269 -0.149374 -0.012580 5.47394 6.92231 14.25733 -0.040406 -0.033563 -0.101793 13.87973 3.80214 6.56692 0.223574 -0.342367 0.055288 12.19199 2.45722 6.65180 -0.031813 -0.128613 -0.119552 12.28752 4.19342 7.93853 0.019965 -0.182226 0.129871 12.05072 0.45005 7.94098 0.136939 -0.184333 0.405129 13.14168 0.18830 9.80505 0.024826 0.100681 0.051453 11.53719 1.59865 9.74465 0.053572 -0.129016 0.056604 6.09249 1.64528 4.61336 0.242345 0.017427 -0.090109 7.09622 3.49566 4.36568 0.019384 0.171573 0.100211 7.65891 1.96656 2.97728 -0.133883 0.317827 0.145073 9.11412 4.43657 2.80855 0.320214 0.523592 -0.054648 8.86086 4.95039 4.89171 -0.072542 0.397672 -0.491664 11.16708 0.52158 5.47038 1.002232 0.513377 0.632358 1.70149 3.34892 0.03115 0.520708 0.229255 -0.609053 2.16150 2.24147 1.87310 0.098189 -0.389082 0.904940 2.22321 1.27175 -0.01004 0.178761 -0.400931 -0.177750 18.11612 1.75455 2.24789 0.101638 -0.073950 -1.009215 17.00574 -0.00281 0.62613 0.000724 -0.110312 0.238404 0.76669 -0.39982 1.31799 -0.380336 0.396765 -0.310603 ----------------------------------------------------------------------------------- total drift: -0.080834 0.031181 -0.154441 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3545.4915898482 eV energy without entropy= -3545.5296705670 energy(sigma->0) = -3545.50428342 d Force = 0.7841957E+00[ 0.273E+00, 0.130E+01] d Energy = 0.7857146E+00-0.152E-02 d Force = 0.3383826E+03[ 0.336E+03, 0.341E+03] d Ewald = 0.3383922E+03-0.961E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.785715 1 .order -0.784196 -1.295835 -0.272557 (g-gl).g = 0.482E+01 g.g = 0.507E+01 gl.gl = 0.606E+01 g(Force) = 0.507E+01 g(Stress)= 0.000E+00 ortho =-0.293E-01 gamma = 0.79540 trial = 0.25681 opt step = 0.32522 (harmonic = 0.32522) maximal distance =0.06596922 next E = -3545.526370 (d E = -0.82049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1677772E-01 (-0.2354691E+01) number of electron 1802.0000285 magnetization augmentation part 100.7311957 magnetization free energy = -0.354547482038E+04 energy without entropy= -0.354551168197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.5484944E-01 (-0.6389757E-01) number of electron 1802.0000285 magnetization augmentation part 100.7366402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8717 0.8717 free energy = -0.354552966982E+04 energy without entropy= -0.354556641752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.2357529E-02 (-0.1342098E-02) number of electron 1802.0000285 magnetization augmentation part 100.7331484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 1.0717 1.6726 free energy = -0.354552731229E+04 energy without entropy= -0.354556437016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.5167040E-03 (-0.8946991E-03) number of electron 1802.0000285 magnetization augmentation part 100.7324824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 2.1605 0.9823 0.6687 free energy = -0.354552679559E+04 energy without entropy= -0.354556298716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 5) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.9352960E-04 (-0.4154131E-03) number of electron 1802.0000285 magnetization augmentation part 100.7317990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 2.3091 0.8246 0.8246 0.6411 free energy = -0.354552670206E+04 energy without entropy= -0.354556353533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 6) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.6752081E-04 (-0.6260238E-04) number of electron 1802.0000285 magnetization augmentation part 100.7321412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.3766 1.0918 1.0918 0.8112 0.5595 free energy = -0.354552663454E+04 energy without entropy= -0.354556336918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 7) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7250434E-05 (-0.2535727E-04) number of electron 1802.0000285 magnetization augmentation part 100.7320500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 2.4321 1.1888 1.1888 0.8606 0.8606 0.5594 free energy = -0.354552662729E+04 energy without entropy= -0.354556340016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1288630E-05 (-0.1849917E-05) number of electron 1802.0000285 magnetization augmentation part 100.7320500 magnetization free energy = -0.354552662600E+04 energy without entropy= -0.354556341560E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6351 2 -54.5367 3 -54.6450 4 -54.3489 5 -55.8336 6 -54.4521 7 -56.6503 8 -56.7774 9 -55.3004 10 -53.7430 11 -53.7792 12 -53.6792 13 -53.6732 14 -53.8290 15 -54.1202 16 -54.0462 17 -53.6284 18 -53.8255 19 -53.9006 20 -54.0645 21 -55.4138 22 -56.2668 23 -54.7614 24 -54.9822 25 -54.7352 26 -54.9758 27 -54.9890 28 -53.2105 29 -53.1178 30 -57.2472 31 -57.4312 32 -55.6298 33 -54.3779 34 -54.5098 35 -54.2382 36 -54.3828 37 -54.9954 38 -56.3713 39 -54.8717 40 -54.3846 41 -54.1256 42 -54.2843 43 -54.0923 44 -55.4127 45 -60.6553 46 -60.6232 47 -54.7746 48 -54.6956 49 -54.6967 50 -54.5319 51 -56.0497 52 -54.3678 53 -57.1099 54 -56.9414 55 -55.4622 56 -53.7484 57 -53.8600 58 -53.9424 59 -53.7716 60 -54.0344 61 -54.2536 62 -54.4911 63 -54.6494 64 -54.3307 65 -54.2120 66 -54.3432 67 -55.7422 68 -56.2233 69 -54.5686 70 -54.7167 71 -54.8023 72 -55.0148 73 -54.7146 74 -53.1291 75 -53.3705 76 -57.2364 77 -57.0251 78 -55.4308 79 -54.1558 80 -54.1996 81 -53.9656 82 -53.9757 83 -54.6466 84 -55.7689 85 -54.6272 86 -54.1613 87 -54.0314 88 -54.1985 89 -54.0535 90 -55.4000 91 -60.0925 92 -60.2481 93 -54.6932 94 -54.5795 95 -54.6374 96 -54.5342 97 -56.2296 98 -54.5353 99 -57.0078 100 -56.9698 101 -55.8329 102 -54.3549 103 -54.3927 104 -54.4256 105 -54.3849 106 -54.4954 107 -54.7664 108 -54.5981 109 -54.2467 110 -54.3118 111 -54.4381 112 -54.5688 113 -56.0458 114 -56.2252 115 -54.6626 116 -54.5837 117 -54.5140 118 -54.7426 119 -54.8364 120 -53.6982 121 -53.7718 122 -56.9376 123 -56.0087 124 -55.9273 125 -54.5300 126 -54.6616 127 -54.9292 128 -54.8633 129 -55.5218 130 -56.6225 131 -55.0902 132 -54.4968 133 -54.4644 134 -54.3248 135 -54.2249 136 -55.7232 137 -60.4116 138 -60.4631 139 -55.2199 140 -54.8139 141 -54.6088 142 -54.9856 143 -56.3914 144 -54.6231 145 -57.2407 146 -57.4376 147 -55.9428 148 -54.3762 149 -54.2736 150 -54.3965 151 -54.3000 152 -54.4687 153 -54.5885 154 -54.2929 155 -54.1416 156 -54.2185 157 -54.1138 158 -54.1660 159 -55.6879 160 -56.2388 161 -54.8584 162 -54.8324 163 -54.8760 164 -55.0114 165 -54.7845 166 -53.6745 167 -53.5486 168 -57.0781 169 -56.9924 170 -55.1318 171 -53.8394 172 -53.8532 173 -53.8544 174 -53.8849 175 -54.3551 176 -55.8743 177 -54.5890 178 -54.2538 179 -54.0835 180 -54.0897 181 -53.9646 182 -55.3485 183 -60.1438 184 -60.2771 185 -54.7974 186 -54.7008 187 -54.6719 188 -54.6133 189 -56.0391 190 -54.6207 191 -56.9882 192 -57.0280 193 -55.5523 194 -54.1114 195 -54.0914 196 -54.2707 197 -54.1659 198 -54.3117 199 -54.5027 200 -54.6026 201 -54.4718 202 -54.6806 203 -54.4366 204 -54.6011 205 -56.1099 206 -56.4838 207 -54.7522 208 -54.8034 209 -55.1946 210 -55.3797 211 -54.9242 212 -53.1956 213 -53.4395 214 -57.6259 215 -57.0712 216 -55.6617 217 -54.0166 218 -55.9901 219 -54.2622 220 -54.1930 221 -54.7753 222 -55.1411 223 -54.5981 224 -54.2279 225 -54.2475 226 -54.0059 227 -53.8602 228 -55.4768 229 -57.4899 230 -59.8212 231 -55.0039 232 -54.6627 233 -54.4148 234 -54.7771 235 -55.9785 236 -54.4031 237 -56.9839 238 -57.1656 239 -55.5177 240 -53.9986 241 -53.9441 242 -54.0445 243 -53.9997 244 -54.0404 245 -54.2506 246 -54.2222 247 -54.1011 248 -54.1712 249 -54.1059 250 -54.1757 251 -55.4881 252 -56.1225 253 -54.7004 254 -54.6959 255 -54.9695 256 -55.1968 257 -54.9752 258 -53.4402 259 -53.5299 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spin component: 1 8.659 -3.929 0.242 -0.061 0.055 0.036 -0.005 0.012 -3.929 1.862 -0.144 0.029 -0.048 -0.019 0.000 -0.008 0.242 -0.144 1.671 0.128 -0.213 0.144 0.018 -0.033 -0.061 0.029 0.128 1.901 0.131 0.018 0.181 0.023 0.055 -0.048 -0.213 0.131 1.397 -0.033 0.023 0.110 0.036 -0.019 0.144 0.018 -0.033 0.014 0.002 -0.004 -0.005 0.000 0.018 0.181 0.023 0.002 0.019 0.003 0.012 -0.008 -0.033 0.023 0.110 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 25693.03737 -8145.67194 4776.73823 -1344.58919 -195.01600 15.16599 Hartree 53473.11213 17107.24118 32941.59175 414.26957 -68.03970 -511.13541 E(xc) -7460.98429 -7443.80660 -7458.82569 -10.52157 -1.95286 4.05882 Local ************-31344.65493-60373.80198 738.73410 171.29285 555.47407 n-local -3899.23794 -3918.43843 -3924.25671 6.27316 11.54695 0.91700 augment 807.14004 806.55798 808.81748 2.31775 2.71776 1.45267 Kinetic 30916.91149 30605.98986 30940.60629 201.51218 84.79323 -78.34264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 37.5363343 39.5885011 83.2407496 7.9959933 5.3422313 -12.4095050 in kB 9.8015619 10.3374277 21.7359892 2.0879296 1.3949740 -3.2403945 external PRESSURE = 13.9583263 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 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-0.006042 -0.101989 -0.101349 12.28680 4.19004 7.94065 0.032450 -0.194985 0.126649 12.05293 0.44881 7.94297 0.154965 -0.166530 0.439616 13.14418 0.19007 9.80849 0.014963 0.126142 0.033213 11.53892 1.60009 9.74486 0.050332 -0.119752 0.060856 6.09124 1.64469 4.60677 0.258896 0.033570 -0.078218 7.09872 3.49882 4.36808 0.015156 0.027471 0.100245 7.66234 1.97173 2.97558 -0.153869 0.310899 0.175622 9.11777 4.44486 2.80817 0.316095 0.512272 -0.015320 8.86534 4.95259 4.89202 -0.110147 0.444297 -0.459072 11.16554 0.50092 5.47900 1.410651 0.880487 0.568457 1.70300 3.34556 0.03446 0.506183 0.230737 -0.610001 2.16570 2.23850 1.87142 0.129714 -0.388901 1.069689 2.22305 1.26627 -0.00985 0.137659 -0.345102 -0.131420 18.11421 1.74984 2.25020 0.112155 -0.062912 -1.065890 17.00477 -0.00194 0.62854 -0.082477 -0.138304 0.238062 0.76165 -0.40335 1.31774 -0.327908 0.377719 -0.295693 ----------------------------------------------------------------------------------- total drift: -0.069348 0.032768 -0.137591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3545.5266259979 eV energy without entropy= -3545.5634155986 energy(sigma->0) = -3545.53888920 d Force = 0.3488836E-01[-0.282E-02, 0.726E-01] d Energy = 0.3503615E-01-0.148E-03 d Force = 0.8926682E+02[ 0.891E+02, 0.895E+02] d Ewald = 0.8926701E+02-0.189E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2338736E+00 (-0.2163533E+02) number of electron 1802.0000208 magnetization augmentation part 100.7580570 magnetization free energy = -0.354576050087E+04 energy without entropy= -0.354580011244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.5024603E+00 (-0.5865143E+00) number of electron 1802.0000207 magnetization augmentation part 100.7782984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8545 0.8545 free energy = -0.354626296119E+04 energy without entropy= -0.354630270517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2281011E-01 (-0.1255017E-01) number of electron 1802.0000207 magnetization augmentation part 100.7637981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 1.0653 1.7015 free energy = -0.354624015108E+04 energy without entropy= -0.354628025820E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.6425846E-02 (-0.8149044E-02) number of electron 1802.0000206 magnetization augmentation part 100.7522724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 2.1633 0.9195 0.7824 free energy = -0.354623372524E+04 energy without entropy= -0.354627169838E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 5) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2589652E-04 (-0.2886428E-02) number of electron 1802.0000207 magnetization augmentation part 100.7502878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 2.3117 0.8517 0.8517 0.7437 free energy = -0.354623369934E+04 energy without entropy= -0.354627323520E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 6) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.5649578E-03 (-0.7002027E-03) number of electron 1802.0000207 magnetization augmentation part 100.7528731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.3905 1.0849 1.0849 0.8034 0.5824 free energy = -0.354623313438E+04 energy without entropy= -0.354627221263E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 7) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.7002373E-04 (-0.2004461E-03) number of electron 1802.0000207 magnetization augmentation part 100.7536997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 2.4171 1.1801 1.1801 0.8962 0.8962 0.5665 free energy = -0.354623306436E+04 energy without entropy= -0.354627237519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 8) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2881173E-04 (-0.2165998E-04) number of electron 1802.0000207 magnetization augmentation part 100.7544261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.4660 1.2846 1.2846 1.0533 1.0533 0.8243 0.5661 free energy = -0.354623303555E+04 energy without entropy= -0.354627234307E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.4011599E-05 (-0.1537999E-04) number of electron 1802.0000207 magnetization augmentation part 100.7542807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 2.5158 1.6361 1.1444 0.9854 0.9854 0.8910 0.8910 0.5675 free energy = -0.354623303956E+04 energy without entropy= -0.354627231708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1858250E-05 (-0.2593098E-05) number of electron 1802.0000207 magnetization augmentation part 100.7542807 magnetization free energy = -0.354623304142E+04 energy without entropy= -0.354627231930E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6470 2 -54.5471 3 -54.6485 4 -54.3670 5 -55.8368 6 -54.4574 7 -56.6944 8 -56.7858 9 -55.2958 10 -53.7338 11 -53.7691 12 -53.6720 13 -53.6701 14 -53.8201 15 -54.1067 16 -54.0329 17 -53.6089 18 -53.8156 19 -53.8844 20 -54.0587 21 -55.4041 22 -56.2853 23 -54.7800 24 -54.9915 25 -54.7556 26 -55.0047 27 -55.0107 28 -53.1944 29 -53.1188 30 -57.2153 31 -57.4228 32 -55.6337 33 -54.3678 34 -54.5008 35 -54.2399 36 -54.3788 37 -54.9935 38 -56.3740 39 -54.8657 40 -54.3852 41 -54.1348 42 -54.2827 43 -54.0827 44 -55.3932 45 -60.6540 46 -60.6220 47 -54.7214 48 -54.6528 49 -54.6587 50 -54.4937 51 -56.0121 52 -54.3284 53 -57.0767 54 -56.9935 55 -55.4474 56 -53.7418 57 -53.8553 58 -53.9474 59 -53.7551 60 -54.0234 61 -54.2481 62 -54.4642 63 -54.5903 64 -54.3151 65 -54.1928 66 -54.3259 67 -55.7177 68 -56.2016 69 -54.5509 70 -54.7033 71 -54.7816 72 -54.9955 73 -54.6945 74 -53.1247 75 -53.3695 76 -57.2378 77 -57.0205 78 -55.4167 79 -54.1538 80 -54.2056 81 -53.9573 82 -53.9672 83 -54.6487 84 -55.7905 85 -54.6391 86 -54.1755 87 -54.0452 88 -54.2056 89 -54.0509 90 -55.4015 91 -60.1103 92 -60.2516 93 -54.6912 94 -54.5786 95 -54.6347 96 -54.5374 97 -56.2327 98 -54.5322 99 -57.0365 100 -56.9599 101 -55.8331 102 -54.3511 103 -54.3868 104 -54.4242 105 -54.3871 106 -54.4929 107 -54.7700 108 -54.6170 109 -54.2642 110 -54.3307 111 -54.4582 112 -54.5841 113 -56.0591 114 -56.2432 115 -54.6761 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13.41009 1.49316 13.40437 0.107695 0.138315 -0.060684 0.36456 -0.00248 17.47134 -0.029906 -0.447683 -0.117649 17.74370 5.10285 14.03613 0.056061 -0.147417 0.017591 9.02466 1.54340 0.01119 -0.171946 0.016829 0.095264 12.01272 4.46528 16.42610 -0.113447 -0.154698 0.058448 14.89231 -0.39730 17.44711 -0.189357 0.020976 -0.145056 18.15727 9.06780 16.18640 -0.010481 -0.029207 0.026509 13.48827 5.30206 14.23879 -0.219024 -0.110871 0.045518 16.48699 7.24817 11.27439 0.435494 0.214448 -0.689018 17.59582 17.77771 4.19284 -0.055803 0.140814 -0.158557 18.08099 15.74467 8.38040 0.006946 0.008543 0.199535 2.82231 12.58609 5.48186 -0.030753 -0.029664 0.003095 12.94634 9.32038 2.16883 -0.030522 0.106564 0.023910 11.97583 14.55418 5.75266 0.173934 0.005701 0.303555 10.13853 14.24827 1.47652 -0.034376 0.098638 0.111176 11.28925 4.32502 10.15409 -0.438014 0.105163 0.168871 6.81040 5.30466 10.68799 0.461146 -0.137649 0.086603 9.37066 7.43531 14.98669 -0.031734 -0.015620 0.039002 4.34819 13.12034 9.26564 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14.06485 10.55151 15.46904 -0.165331 0.002351 0.192469 13.07138 10.59779 13.57342 -0.129156 0.065056 0.005714 3.16306 16.93839 3.43734 -0.252577 0.001801 0.054509 3.84536 14.90800 3.30411 0.090440 0.054403 0.041021 3.02346 15.74000 5.24858 -0.018277 -0.117158 -0.197657 6.47049 16.45200 2.68739 -0.394704 -0.150333 -0.141879 5.15568 -0.18877 3.29205 -0.042045 -0.199246 -0.035626 6.98243 17.65726 4.39389 -0.196748 0.254136 -0.062872 4.22290 8.56726 18.11898 0.024549 -0.011368 -0.025644 6.00258 7.60816 0.67377 -0.059520 0.106549 0.010746 6.25191 9.11395 -0.81242 -0.263486 0.081907 -0.216539 4.49614 8.64056 15.21146 -0.032144 0.095373 -0.042312 6.66532 8.46959 15.17527 0.068737 -0.057868 -0.021912 5.46168 6.91901 14.24826 -0.049514 -0.009399 -0.080835 13.87275 3.79406 6.55939 0.140724 -0.360555 0.200411 12.19003 2.43859 6.65693 0.044169 -0.020140 -0.053452 12.28526 4.17815 7.94815 0.054446 -0.195393 0.062596 12.06106 0.44320 7.95422 0.156566 -0.164749 0.415228 13.15130 0.19662 9.81845 0.068530 0.085866 0.075970 11.54437 1.60249 9.74626 0.017095 -0.073226 0.086004 6.09114 1.64349 4.58753 0.184525 0.021511 -0.000784 7.10585 3.50791 4.37602 -0.029600 -0.332469 0.137449 7.66981 1.99007 2.97317 -0.184255 0.227036 0.208593 9.13197 4.47448 2.80693 0.312902 0.377927 0.180196 8.87629 4.96448 4.88690 -0.255922 0.626200 -0.238388 11.17971 0.45527 5.51027 1.712119 1.257707 0.401620 1.71378 3.33930 0.03564 0.338813 -0.079175 -0.429880 2.17900 2.22522 1.88073 -0.225085 -0.399691 0.514672 2.22439 1.24661 -0.01105 -0.113552 -0.030405 0.070372 18.11038 1.73599 2.24268 0.047098 -0.055872 -0.678496 17.00104 -0.00132 0.63832 -0.320324 -0.190204 0.188755 0.74343 -0.40818 1.31319 -0.107852 0.242435 -0.154411 ----------------------------------------------------------------------------------- total drift: -0.095197 0.068704 -0.162445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3546.2330414156 eV energy without entropy= -3546.2723192995 energy(sigma->0) = -3546.24613404 d Force = 0.7023637E+00[ 0.329E+00, 0.108E+01] d Energy = 0.7064154E+00-0.405E-02 d Force = 0.2658704E+03[ 0.264E+03, 0.267E+03] d Ewald = 0.2658766E+03-0.616E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.706415 1 .order -0.702364 -1.075618 -0.329110 (g-gl).g = 0.355E+01 g.g = 0.401E+01 gl.gl = 0.507E+01 g(Force) = 0.401E+01 g(Stress)= 0.000E+00 ortho =-0.412E-01 gamma = 0.69945 trial = 0.27049 opt step = 0.38447 (harmonic = 0.38974) maximal distance =0.05895262 next E = -3546.302682 (d E = -0.77606) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1274103E-01 (-0.3844332E+01) number of electron 1802.0000149 magnetization augmentation part 100.7646598 magnetization free energy = -0.354622029853E+04 energy without entropy= -0.354626085320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.8737301E-01 (-0.1022484E+00) number of electron 1802.0000149 magnetization augmentation part 100.7698088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 0.8553 free energy = -0.354630767154E+04 energy without entropy= -0.354634830049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.4155454E-02 (-0.2233889E-02) number of electron 1802.0000149 magnetization augmentation part 100.7666185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 1.0695 1.6903 free energy = -0.354630351608E+04 energy without entropy= -0.354634427285E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1210412E-02 (-0.1422164E-02) number of electron 1802.0000149 magnetization augmentation part 100.7652007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 2.1730 0.9207 0.7899 free energy = -0.354630230567E+04 energy without entropy= -0.354634217737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1104246E-04 (-0.5237269E-03) number of electron 1802.0000149 magnetization augmentation part 100.7639002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.3186 0.8554 0.8554 0.7383 free energy = -0.354630231672E+04 energy without entropy= -0.354634284553E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.9830989E-04 (-0.1247078E-03) number of electron 1802.0000149 magnetization augmentation part 100.7643370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 2.3960 1.0963 1.0963 0.7953 0.5839 free energy = -0.354630221841E+04 energy without entropy= -0.354634254857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 7) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.9643642E-05 (-0.3583094E-04) number of electron 1802.0000149 magnetization augmentation part 100.7645076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 2.4168 1.1808 1.1808 0.8925 0.8925 0.5673 free energy = -0.354630220876E+04 energy without entropy= -0.354634263023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 8) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2736706E-05 (-0.3713139E-05) number of electron 1802.0000149 magnetization augmentation part 100.7645076 magnetization free energy = -0.354630220602E+04 energy without entropy= -0.354634262565E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6523 2 -54.5517 3 -54.6502 4 -54.3746 5 -55.8383 6 -54.4597 7 -56.7138 8 -56.7896 9 -55.2934 10 -53.7295 11 -53.7646 12 -53.6684 13 -53.6684 14 -53.8159 15 -54.1008 16 -54.0271 17 -53.6006 18 -53.8114 19 -53.8773 20 -54.0561 21 -55.4000 22 -56.2931 23 -54.7878 24 -54.9954 25 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185 -54.7800 186 -54.6777 187 -54.6459 188 -54.5863 189 -56.0184 190 -54.6021 191 -57.0069 192 -56.9921 193 -55.5427 194 -54.1051 195 -54.0831 196 -54.2623 197 -54.1569 198 -54.2987 199 -54.4845 200 -54.5819 201 -54.4524 202 -54.6577 203 -54.4126 204 -54.5777 205 -56.0847 206 -56.4437 207 -54.7114 208 -54.7652 209 -55.1541 210 -55.3286 211 -54.8594 212 -53.1919 213 -53.4222 214 -57.6163 215 -57.0735 216 -55.6150 217 -54.0021 218 -56.0067 219 -54.2544 220 -54.1837 221 -54.7658 222 -55.1590 223 -54.6046 224 -54.2372 225 -54.2684 226 -54.0140 227 -53.8644 228 -55.5036 229 -57.4210 230 -59.8594 231 -55.0512 232 -54.7122 233 -54.4568 234 -54.8130 235 -56.0181 236 -54.4361 237 -56.9651 238 -57.1882 239 -55.5342 240 -54.0097 241 -53.9539 242 -54.0591 243 -54.0120 244 -54.0510 245 -54.2597 246 -54.2402 247 -54.1211 248 -54.1925 249 -54.1247 250 -54.1992 251 -55.5132 252 -56.1509 253 -54.7206 254 -54.7300 255 -54.9918 256 -55.2274 257 -55.0141 258 -53.4523 259 -53.5395 260 -57.4902 261 -57.3432 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-.995E-12 0.261E-11 0.188E-11 0.251E+02 -.160E+03 0.912E+02 0.435E-01 0.945E-02 0.530E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 17.21564 3.03791 6.04221 0.073438 -0.010187 0.064609 16.92541 4.12721 6.85024 -0.054887 -0.026718 0.347167 16.25260 5.23174 6.32559 -0.012042 0.225269 0.273529 16.92078 3.01236 4.70137 0.238936 -0.344160 -0.045123 16.53676 4.22684 4.17049 0.090317 0.186805 -0.068920 16.04718 5.28213 4.95096 0.031738 0.104059 -0.017444 17.46128 3.80686 8.19910 -0.143339 0.816540 1.097175 18.15318 2.14163 6.75463 0.627638 -0.568082 -0.386953 0.08692 4.47690 2.84735 0.261629 -0.048762 0.023631 0.99218 4.02823 3.81894 0.301852 0.125566 -0.478168 2.36709 4.11843 3.57082 -0.341623 -0.183812 -0.030210 0.57875 5.15737 1.75564 -0.234279 -0.137474 0.187169 1.92459 5.24625 1.52704 0.115909 -0.459004 0.371841 2.84886 4.61087 2.36029 -0.216748 0.170563 -0.173903 4.26938 4.45397 1.85406 0.127020 0.079361 0.110519 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3546.3022060250 eV energy without entropy= -3546.3426256509 energy(sigma->0) = -3546.31567923 d Force = 0.6882534E-01[-0.102E-02, 0.139E+00] d Energy = 0.6916461E-01-0.339E-03 d Force = 0.1111736E+03[ 0.111E+03, 0.111E+03] d Ewald = 0.1111741E+03-0.536E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3073284E+00 (-0.1778368E+02) number of electron 1801.9999930 magnetization augmentation part 100.7600144 magnetization free energy = -0.354660953714E+04 energy without entropy= -0.354665043948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.4019570E+00 (-0.4683150E+00) number of electron 1801.9999933 magnetization augmentation part 100.7690744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 0.8675 free energy = -0.354701149410E+04 energy without entropy= -0.354705329464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1633038E-01 (-0.9273949E-02) number of electron 1801.9999932 magnetization augmentation part 100.7596594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 1.0650 1.7628 free energy = -0.354699516372E+04 energy without entropy= -0.354703675880E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.3539070E-02 (-0.6289458E-02) number of electron 1801.9999932 magnetization augmentation part 100.7460826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 2.1926 0.8754 0.8329 free energy = -0.354699162465E+04 energy without entropy= -0.354703166393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1637868E-03 (-0.1911989E-02) number of electron 1801.9999932 magnetization augmentation part 100.7465451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 2.3247 0.8747 0.8747 0.8111 free energy = -0.354699178844E+04 energy without entropy= -0.354703278920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.4389254E-03 (-0.5518926E-03) number of electron 1801.9999932 magnetization augmentation part 100.7498993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.3985 1.0936 1.0936 0.7698 0.6399 free energy = -0.354699134951E+04 energy without entropy= -0.354703207666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 7) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.5702593E-04 (-0.1686814E-03) number of electron 1801.9999932 magnetization augmentation part 100.7505978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 2.4177 1.1731 1.1731 0.9078 0.9078 0.5773 free energy = -0.354699129249E+04 energy without entropy= -0.354703221024E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2973697E-04 (-0.1739503E-04) number of electron 1801.9999932 magnetization augmentation part 100.7510734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 2.4763 1.2939 1.2939 1.0543 1.0543 0.8442 0.5721 free energy = -0.354699126275E+04 energy without entropy= -0.354703212735E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.3734618E-05 (-0.1334111E-04) number of electron 1801.9999932 magnetization augmentation part 100.7508143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.5179 1.6738 1.0205 1.0205 1.1313 0.9054 0.9054 0.5762 free energy = -0.354699125901E+04 energy without entropy= -0.354703201227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.4314192E-05 (-0.2437119E-05) number of electron 1801.9999932 magnetization augmentation part 100.7508143 magnetization free energy = -0.354699125470E+04 energy without entropy= -0.354703192824E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6188 2 -54.5134 3 -54.6213 4 -54.3558 5 -55.8115 6 -54.4310 7 -56.7264 8 -56.7593 9 -55.2799 10 -53.7225 11 -53.7576 12 -53.6617 13 -53.6662 14 -53.8049 15 -54.0959 16 -54.0205 17 -53.5891 18 -53.8069 19 -53.8685 20 -54.0551 21 -55.3949 22 -56.2897 23 -54.7816 24 -54.9847 25 -54.7614 26 -55.0113 27 -55.0106 28 -53.1867 29 -53.1209 30 -57.1861 31 -57.4211 32 -55.6310 33 -54.3583 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2.14252 2.51389 1.51858 Kinetic 30915.32913 30611.81619 30945.73554 201.80852 76.23637 -77.65427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 36.7018843 43.1426934 87.9072912 7.3408764 9.9128556 -9.5933463 in kB 9.5836686 11.2655055 22.9545258 1.9168642 2.5884645 -2.5050336 external PRESSURE = 14.6012333 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion 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4.38901 17.56912 0.450703 -0.048157 -0.010439 16.75507 5.92355 17.24668 0.037081 0.146604 -0.327790 0.30428 2.14175 8.86143 0.231121 0.065141 -0.097663 14.42724 5.62404 18.24521 0.344426 -0.282427 -0.023413 17.40125 4.45098 9.25250 0.151501 0.477010 0.767597 0.61273 1.31492 6.26461 0.197943 -0.055582 0.255277 16.98705 4.49889 2.90525 -0.086402 -0.059952 0.115161 5.89931 17.51497 -0.08327 -0.003602 -0.114665 -0.077558 2.16874 12.19840 17.37709 0.092571 0.148708 -0.108638 1.55520 16.35974 15.51384 0.112412 -0.483088 0.571670 14.68939 11.69579 7.54088 0.014084 0.145625 0.051455 13.78413 16.13270 8.63966 -0.257714 0.454118 0.361570 14.91223 16.59033 3.39739 0.061624 0.071179 0.227628 12.02082 7.33107 5.89864 0.028858 -0.264342 0.125131 6.25871 10.02292 6.19376 -0.249802 -0.097638 0.005772 10.22960 12.41922 6.63514 0.016421 0.047398 0.092314 3.33741 3.30540 8.28006 -0.169427 0.139413 -0.338461 6.87274 0.92931 10.20980 0.027938 0.234774 -0.067516 4.68913 2.60954 14.41505 0.032256 0.130014 -0.126108 13.41982 1.49269 13.39394 0.012511 0.038076 -0.005413 0.34321 -0.01677 17.46432 -0.144600 -0.183814 0.229809 17.74381 5.10850 14.03861 0.012211 0.041880 -0.157123 9.01320 1.54897 0.01521 0.639464 0.321182 -0.587728 12.00720 4.45901 16.42491 0.215351 0.481989 -0.105828 14.88228 -0.40503 17.43642 -0.217191 0.005099 -0.114150 18.16213 9.05661 16.19044 0.085690 0.034667 0.062447 13.47644 5.31300 14.23480 0.036945 0.129762 -0.130834 16.49225 7.24766 11.27607 0.236858 0.143483 -0.380769 17.60140 17.77734 4.20143 -0.066602 0.160568 -0.193390 18.09030 15.74387 8.39007 0.006974 0.002308 -0.014893 2.82199 12.58378 5.47914 -0.005285 -0.058294 0.021879 12.94483 9.32846 2.17289 0.013960 0.074957 0.045682 11.97416 14.54809 5.75616 0.183609 0.076362 0.390484 10.13982 14.26062 1.48089 -0.105180 0.138635 0.026694 11.27523 4.33735 10.15291 -0.806620 0.141831 0.365483 6.80503 5.30659 10.69006 -0.025578 0.012725 -0.037298 9.36717 7.43779 14.98843 -0.049091 0.027010 -0.002776 4.34462 13.11394 9.26292 0.093136 -0.138018 0.022189 3.08870 0.90438 11.17777 -0.268092 -0.615955 -0.007855 1.18049 15.43320 13.09896 -0.064413 0.052885 -0.331608 1.28859 14.20694 16.44103 0.193130 -0.065067 -0.038322 18.12690 2.57756 8.08126 0.081528 0.084508 0.297276 8.05424 11.58812 6.20403 0.215762 -0.048986 0.035417 14.26681 13.82232 8.52995 -0.005954 0.058457 0.076963 0.42710 3.56623 15.49992 -0.058836 -0.309410 0.013884 5.18769 1.91563 8.83947 -0.124417 0.170043 0.021544 14.71172 6.15635 12.40256 -0.013757 0.023173 -0.153349 10.06967 3.25588 17.04096 -0.007864 0.082086 0.115376 10.81069 14.81860 3.70716 0.087617 0.019015 -0.204978 17.60065 17.07142 6.49495 -0.028328 -0.005646 -0.161438 1.81193 17.57423 12.25462 0.153044 0.031795 -0.074506 8.89849 4.43743 10.06327 0.053339 0.023867 0.132093 12.19550 12.92509 14.59846 0.009385 0.024140 0.039740 13.59357 12.92198 16.28065 0.000563 0.039857 0.104021 13.55169 14.60312 14.91657 0.012267 -0.043123 0.008016 15.21526 10.22878 13.65818 -0.079655 -0.030175 0.088954 14.05156 10.55982 15.48289 -0.143988 0.019750 0.115885 13.06227 10.60519 13.58190 -0.077452 0.076101 0.023660 3.14111 16.92488 3.44268 -0.115516 -0.120421 0.135958 3.83410 14.89234 3.32078 0.086063 0.061509 -0.051899 3.01197 15.72885 5.25771 0.099665 -0.059324 -0.210836 6.43931 16.43311 2.67398 -0.269401 -0.163300 -0.182740 5.13437 -0.20460 3.27959 -0.100409 -0.166559 -0.049373 6.96723 17.65827 4.36843 -0.126366 0.162080 -0.102659 4.21561 8.56400 18.11577 -0.008189 -0.056084 -0.037427 6.00609 7.62098 0.66094 -0.034530 0.088837 0.012252 6.23068 9.12723 -0.83391 -0.265497 -0.004256 -0.181589 4.49841 8.64797 15.20463 -0.021403 0.055579 -0.034747 6.66653 8.45650 15.16052 0.079006 -0.018860 -0.012895 5.44961 6.91584 14.23873 -0.085342 0.035128 -0.039143 13.86832 3.78143 6.55524 0.071499 -0.316491 0.279643 12.18886 2.42105 6.66091 0.037660 0.042819 -0.045661 12.28393 4.16124 7.95797 0.016031 -0.128501 0.000641 12.07287 0.43447 7.97240 0.114977 -0.185479 0.312701 13.16116 0.20556 9.83193 0.148980 0.029362 0.177809 11.55126 1.60499 9.74897 -0.053907 -0.002508 0.127968 6.09247 1.64212 4.56362 0.044907 -0.024896 0.120428 7.11433 3.51465 4.38755 -0.114791 -0.496089 0.206478 7.67728 2.01510 2.97240 -0.165685 0.088302 0.183655 9.15298 4.51501 2.80791 0.285442 0.185996 0.325053 8.88695 4.98646 4.87904 -0.379584 0.728314 0.002655 11.21594 0.41172 5.55296 0.993363 0.951797 0.251250 1.73002 3.32939 0.03359 0.139995 -0.410395 -0.213663 2.19213 2.20448 1.89538 -0.602223 -0.375846 -0.208132 2.22397 1.22283 -0.01106 -0.302331 0.226742 0.197002 18.10569 1.71798 2.22831 -0.065567 -0.047397 0.162093 16.99215 -0.00262 0.65231 -0.524541 -0.200026 0.097903 0.72036 -0.41247 1.30656 0.170149 0.037552 0.054741 ----------------------------------------------------------------------------------- total drift: -0.127270 0.018537 -0.061591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3546.9912547004 eV energy without entropy= -3547.0319282425 energy(sigma->0) = -3547.00481255 d Force = 0.6899812E+00[ 0.449E+00, 0.931E+00] d Energy = 0.6890487E+00 0.933E-03 d Force = 0.2628572E+03[ 0.262E+03, 0.264E+03] d Ewald = 0.2628581E+03-0.886E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.689049 1 .order -0.689981 -0.931294 -0.448668 (g-gl).g = 0.443E+01 g.g = 0.455E+01 gl.gl = 0.401E+01 g(Force) = 0.455E+01 g(Stress)= 0.000E+00 ortho =-0.898E-02 gamma = 1.10593 trial = 0.20526 opt step = 0.39607 (harmonic = 0.39607) maximal distance =0.07101947 next E = -3547.200737 (d E = -0.89853) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1201043E+00 (-0.1536164E+02) number of electron 1801.9999750 magnetization augmentation part 100.7478502 magnetization free energy = -0.354687115474E+04 energy without entropy= -0.354691078065E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.3473924E+00 (-0.4051875E+00) number of electron 1801.9999753 magnetization augmentation part 100.7567852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8630 0.8630 free energy = -0.354721854717E+04 energy without entropy= -0.354725809748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1474730E-01 (-0.8046244E-02) number of electron 1801.9999753 magnetization augmentation part 100.7483806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 1.0676 1.7560 free energy = -0.354720379986E+04 energy without entropy= -0.354724226936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.4573336E-02 (-0.5265194E-02) number of electron 1801.9999753 magnetization augmentation part 100.7365268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.1975 0.8589 0.8589 free energy = -0.354719922652E+04 energy without entropy= -0.354723501703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1244066E-03 (-0.2048569E-02) number of electron 1801.9999753 magnetization augmentation part 100.7367195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 2.3060 0.8596 0.8596 0.8028 free energy = -0.354719935093E+04 energy without entropy= -0.354723718894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 6) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.5133546E-03 (-0.6075271E-03) number of electron 1801.9999753 magnetization augmentation part 100.7398034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1846 2.3701 1.0683 1.0683 0.6757 0.7407 free energy = -0.354719883758E+04 energy without entropy= -0.354723623078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 7) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2327947E-03 (-0.1525078E-03) number of electron 1801.9999753 magnetization augmentation part 100.7400405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 2.4175 1.1876 1.1876 0.9180 0.9180 0.5561 free energy = -0.354719860478E+04 energy without entropy= -0.354723662300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 8) --------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) : 0.1399201E-03 (-0.2249499E-04) number of electron 1801.9999753 magnetization augmentation part 100.7405988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 2.5117 1.5969 1.0410 1.0410 1.0979 0.9192 0.5516 free energy = -0.354719846486E+04 energy without entropy= -0.354723659851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 9) --------------------------------------- eigenvalue-minimisations : 2992 total energy-change (2. order) : 0.8176484E-04 (-0.1689808E-04) number of electron 1801.9999753 magnetization augmentation part 100.7404684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 2.5609 1.9315 1.0541 1.0541 1.0076 0.9919 0.9919 0.5521 free energy = -0.354719838310E+04 energy without entropy= -0.354723662387E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 10) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1113195E-04 (-0.1934312E-04) number of electron 1801.9999753 magnetization augmentation part 100.7403497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 2.6006 2.0025 1.0494 1.0494 1.0286 1.0286 0.9535 0.5555 0.5646 free energy = -0.354719837197E+04 energy without entropy= -0.354723665409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 11) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.5768859E-05 (-0.3729879E-05) number of electron 1801.9999753 magnetization augmentation part 100.7403497 magnetization free energy = -0.354719836620E+04 energy without entropy= -0.354723666290E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.5921 2 -54.4816 3 -54.6008 4 -54.3428 5 -55.7931 6 -54.4128 7 -56.7437 8 -56.7312 9 -55.2734 10 -53.7204 11 -53.7557 12 -53.6584 13 -53.6657 14 -53.8005 15 -54.0958 16 -54.0141 17 -53.5806 18 -53.8036 19 -53.8560 20 -54.0482 21 -55.3868 22 -56.2749 23 -54.7654 24 -54.9635 25 -54.7435 26 -54.9908 27 -54.9887 28 -53.1992 29 -53.1228 30 -57.1459 31 -57.4079 32 -55.6116 33 -54.3354 34 -54.4763 35 -54.2369 36 -54.3723 37 -54.9881 38 -56.4008 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30611.36763 30947.82075 202.40649 73.34626 -77.20659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 36.4978944 42.7352136 88.2498198 6.7773599 10.8311625 -9.2519365 in kB 9.5304024 11.1591035 23.0439675 1.7697176 2.8282546 -2.4158840 external PRESSURE = 14.5778245 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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0.248765 11.55553 1.60637 9.75095 -0.108441 0.046665 0.154824 6.09375 1.64132 4.54893 -0.040147 -0.056335 0.202674 7.11942 3.51735 4.39516 -0.161214 -0.510703 0.254412 7.68129 2.03118 2.97262 -0.132001 -0.005994 0.151891 9.16693 4.54108 2.80932 0.268313 -0.002975 0.430277 8.89257 5.00225 4.87375 -0.417902 0.685739 0.127735 11.24406 0.38912 5.58041 0.309400 0.611490 0.152733 1.74091 3.32264 0.03122 0.023585 -0.587539 -0.084402 2.19912 2.19040 1.90536 -0.783709 -0.347300 -0.611438 2.22305 1.20842 -0.01059 -0.383872 0.351912 0.244381 18.10283 1.70666 2.21790 -0.171276 -0.052037 0.928904 16.98535 -0.00408 0.66149 -0.646447 -0.189750 0.050541 0.70605 -0.41456 1.30217 0.351122 -0.108473 0.223017 ----------------------------------------------------------------------------------- total drift: -0.100072 0.040580 -0.038550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3547.1983661963 eV energy without entropy= -3547.2366629001 energy(sigma->0) = -3547.21113176 d Force = 0.2102985E+00[ 0.350E-02, 0.417E+00] d Energy = 0.2071115E+00 0.319E-02 d Force = 0.2426064E+03[ 0.242E+03, 0.243E+03] d Ewald = 0.2426074E+03-0.102E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1569221E+00 (-0.2503882E+02) number of electron 1801.9999678 magnetization augmentation part 100.7538207 magnetization free energy = -0.354735529404E+04 energy without entropy= -0.354737905770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.5753531E+00 (-0.6813959E+00) number of electron 1801.9999681 magnetization augmentation part 100.7761320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 0.8650 free energy = -0.354793064716E+04 energy without entropy= -0.354795708154E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2487075E-01 (-0.1413716E-01) number of electron 1801.9999681 magnetization augmentation part 100.7568458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0727 1.7139 free energy = -0.354790577640E+04 energy without entropy= -0.354793255425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.5299660E-02 (-0.9720144E-02) number of electron 1801.9999681 magnetization augmentation part 100.7397126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 2.1818 0.8974 0.7854 free energy = -0.354790047674E+04 energy without entropy= -0.354792547784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 5) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.7865412E-04 (-0.2945723E-02) number of electron 1801.9999681 magnetization augmentation part 100.7397133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.3248 0.8721 0.8721 0.7950 free energy = -0.354790039809E+04 energy without entropy= -0.354792687001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 6) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.7317122E-03 (-0.7901536E-03) number of electron 1801.9999681 magnetization augmentation part 100.7428383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 2.3798 1.0692 1.0692 0.6711 0.7734 free energy = -0.354789966638E+04 energy without entropy= -0.354792613232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 7) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.6601380E-04 (-0.2210261E-03) number of electron 1801.9999681 magnetization augmentation part 100.7436648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.4230 1.2047 1.2047 0.9068 0.9068 0.6080 free energy = -0.354789960036E+04 energy without entropy= -0.354792629809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 8) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.2897775E-04 (-0.2351240E-04) number of electron 1801.9999681 magnetization augmentation part 100.7447597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 2.4825 1.5599 1.0363 1.0363 1.0912 0.8435 0.6079 free energy = -0.354789957138E+04 energy without entropy= -0.354792636119E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 9) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.6775415E-05 (-0.1656725E-04) number of electron 1801.9999681 magnetization augmentation part 100.7444826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 2.5145 1.7332 1.0410 1.0410 1.0793 0.9151 0.9151 0.6105 free energy = -0.354789957816E+04 energy without entropy= -0.354792638779E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 10) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8414747E-05 (-0.3498970E-05) number of electron 1801.9999681 magnetization augmentation part 100.7444826 magnetization free energy = -0.354789958658E+04 energy without entropy= -0.354792641761E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6486 2 -54.5529 3 -54.6498 4 -54.3841 5 -55.8316 6 -54.4493 7 -56.7008 8 -56.7579 9 -55.2870 10 -53.7299 11 -53.7656 12 -53.6716 13 -53.6828 14 -53.8102 15 -54.1106 16 -54.0296 17 -53.5909 18 -53.8227 19 -53.8708 20 -54.0685 21 -55.3982 22 -56.2515 23 -54.7363 24 -54.9379 25 -54.7246 26 -54.9569 27 -54.9604 28 -53.2212 29 -53.1379 30 -57.1568 31 -57.3794 32 -55.5882 33 -54.3249 34 -54.4625 35 -54.2229 36 -54.3605 37 -54.9766 38 -56.3990 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10.22340 13.68150 -0.142573 -0.010087 0.113472 14.03105 10.57145 15.50344 -0.106821 0.049368 0.004910 13.04868 10.61662 13.59386 -0.007677 0.091954 0.060397 3.10978 16.90409 3.45265 -0.000017 -0.207422 0.168575 3.82046 14.87227 3.34205 0.055497 -0.009088 -0.209158 2.99861 15.71283 5.26621 0.108542 -0.060654 -0.042370 6.39271 16.40460 2.65249 -0.087115 -0.139177 -0.161069 5.10357 -0.22896 3.26180 -0.204293 -0.070401 -0.123103 6.94472 17.66238 4.33202 -0.026282 -0.013691 -0.219450 4.20553 8.55845 18.11074 -0.083132 -0.092482 -0.036311 6.01030 7.63991 0.64388 0.010324 0.094110 -0.015535 6.19720 9.14483 -0.86615 -0.177111 -0.027387 -0.131220 4.50113 8.65888 15.19478 -0.018374 -0.006766 -0.026490 6.66953 8.43851 15.14039 -0.034486 -0.039198 0.007286 5.43166 6.91238 14.22529 -0.147239 0.071861 -0.011653 13.86343 3.75882 6.55486 0.038343 -0.175972 0.261304 12.18775 2.39826 6.66527 -0.072278 0.035587 -0.110003 12.28214 4.13639 7.97101 -0.075814 -0.027507 -0.076107 12.09069 0.41918 8.00224 0.006282 -0.249384 0.097908 13.17742 0.21807 9.85368 0.235994 -0.052521 0.325453 11.55931 1.60854 9.75510 -0.109476 0.039318 0.146235 6.09478 1.63971 4.53395 -0.019365 -0.053015 0.273120 7.12354 3.51455 4.40713 -0.227566 -0.250684 0.311545 7.68448 2.05011 2.97466 -0.037888 -0.107075 0.024924 9.18657 4.57184 2.81603 0.186292 -0.028897 0.244048 8.89430 5.02895 4.86900 -0.381389 0.519942 0.119047 11.28092 0.36960 5.61462 -0.466503 0.170744 0.048038 1.75404 3.30776 0.02742 0.010348 -0.526945 -0.027521 2.19818 2.16969 1.90997 -0.657997 -0.258234 -0.595557 2.21746 1.19553 -0.00718 -0.203320 0.165519 0.079647 18.09744 1.69269 2.21650 -0.104164 0.009169 1.027363 16.96972 -0.00803 0.67292 -0.552336 -0.103047 -0.024174 0.69326 -0.41831 1.29961 0.424020 -0.208726 0.308848 ----------------------------------------------------------------------------------- total drift: -0.088468 0.033045 -0.052279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3547.8995865750 eV energy without entropy= -3547.9264176098 energy(sigma->0) = -3547.90853025 d Force = 0.7059676E+00[ 0.373E+00, 0.104E+01] d Energy = 0.7012204E+00 0.475E-02 d Force = 0.3128109E+03[ 0.311E+03, 0.314E+03] d Ewald = 0.3128033E+03 0.752E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.701220 1 .order -0.705968 -1.039107 -0.372828 (g-gl).g = 0.421E+01 g.g = 0.425E+01 gl.gl = 0.455E+01 g(Force) = 0.425E+01 g(Stress)= 0.000E+00 ortho = 0.183E-01 gamma = 0.92606 trial = 0.24342 opt step = 0.38964 (harmonic = 0.37963) maximal distance =0.06926099 next E = -3548.010532 (d E = -0.81217) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7999812E-01 (-0.9032408E+01) number of electron 1801.9999647 magnetization augmentation part 100.7519520 magnetization free energy = -0.354781958004E+04 energy without entropy= -0.354784391839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.1991695E+00 (-0.2376719E+00) number of electron 1801.9999648 magnetization augmentation part 100.7619979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.354801874956E+04 energy without entropy= -0.354804499358E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.8552582E-02 (-0.4921235E-02) number of electron 1801.9999648 magnetization augmentation part 100.7533741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 1.0679 1.7524 free energy = -0.354801019698E+04 energy without entropy= -0.354803695625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1916245E-02 (-0.3274897E-02) number of electron 1801.9999648 magnetization augmentation part 100.7469526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.1961 0.8527 0.8527 free energy = -0.354800828074E+04 energy without entropy= -0.354803633083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.4430863E-04 (-0.8868631E-03) number of electron 1801.9999648 magnetization augmentation part 100.7463085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 2.3383 0.9131 0.9131 0.8271 free energy = -0.354800823643E+04 energy without entropy= -0.354803766906E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.3172339E-03 (-0.2910474E-03) number of electron 1801.9999648 magnetization augmentation part 100.7474145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 2.3800 1.0662 1.0662 0.7564 0.7564 free energy = -0.354800791919E+04 energy without entropy= -0.354803871775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 7) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.1717199E-03 (-0.6644305E-04) number of electron 1801.9999648 magnetization augmentation part 100.7476498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 2.4117 1.1861 1.1861 0.9208 0.9208 0.6278 free energy = -0.354800774747E+04 energy without entropy= -0.354804039313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 8) --------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) : 0.2544515E-03 (-0.1947263E-04) number of electron 1801.9999648 magnetization augmentation part 100.7478212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.4125 1.1859 1.1859 0.9249 0.9249 0.6230 0.1399 free energy = -0.354800749302E+04 energy without entropy= -0.354804279030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 9) --------------------------------------- eigenvalue-minimisations : 2920 total energy-change (2. order) :-0.3040205E-03 (-0.2711966E-04) number of electron 1801.9999648 magnetization augmentation part 100.7480730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 2.4279 1.0779 1.2129 1.2129 0.9872 0.9872 0.6671 0.6671 free energy = -0.354800779704E+04 energy without entropy= -0.354803981472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 10) --------------------------------------- eigenvalue-minimisations : 3088 total energy-change (2. order) :-0.1444735E-03 (-0.2632940E-04) number of electron 1801.9999648 magnetization augmentation part 100.7481594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.6617 2.4690 1.5378 1.0731 1.0731 1.1170 0.7790 0.7790 0.6418 free energy = -0.354800794152E+04 energy without entropy= -0.354803787737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 11) --------------------------------------- eigenvalue-minimisations : 3688 total energy-change (2. order) :-0.2457179E-03 (-0.4117844E-04) number of electron 1801.9999648 magnetization augmentation part 100.7483560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 3.5347 2.5015 1.6701 1.0594 1.0594 1.2039 0.8295 0.8295 0.8399 0.6536 free energy = -0.354800818724E+04 energy without entropy= -0.354803475019E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 12) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2965349E-03 (-0.8972824E-04) number of electron 1801.9999648 magnetization augmentation part 100.7482143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 3.2163 2.5045 1.7334 1.0603 1.0603 1.1881 0.8193 0.8193 0.8298 0.6538 0.3321 free energy = -0.354800848377E+04 energy without entropy= -0.354803307789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 13) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.3236665E-04 (-0.6704073E-04) number of electron 1801.9999648 magnetization augmentation part 100.7481425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 3.2361 2.5055 1.7416 1.1932 1.0605 1.0605 0.8214 0.8214 0.8268 0.6540 0.2631 0.0540 free energy = -0.354800845140E+04 energy without entropy= -0.354803365363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 14) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.4809728E-05 (-0.2944857E-05) number of electron 1801.9999648 magnetization augmentation part 100.7481425 magnetization free energy = -0.354800845621E+04 energy without entropy= -0.354803364297E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6834 2 -54.5950 3 -54.6804 4 -54.4106 5 -55.8565 6 -54.4731 7 -56.6821 8 -56.7728 9 -55.3020 10 -53.7410 11 -53.7770 12 -53.6855 13 -53.6980 14 -53.8229 15 -54.1229 16 -54.0407 17 -53.5986 18 -53.8356 19 -53.8808 20 -54.0813 21 -55.4060 22 -56.2368 23 -54.7186 24 -54.9221 25 -54.7124 26 -54.9353 27 -54.9427 28 -53.2376 29 -53.1494 30 -57.1627 31 -57.3608 32 -55.5727 33 -54.3170 34 -54.4528 35 -54.2129 36 -54.3521 37 -54.9684 38 -56.3968 39 -54.8837 40 -54.3718 41 -54.1289 42 -54.2922 43 -54.1216 44 -55.4213 45 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9.86156 0.256439 -0.081330 0.370391 11.56157 1.60985 9.75759 -0.110847 0.035068 0.141084 6.09540 1.63874 4.52495 -0.002053 -0.048768 0.312773 7.12602 3.51287 4.41432 -0.271734 -0.092959 0.349683 7.68640 2.06147 2.97589 0.017323 -0.163959 -0.049248 9.19837 4.59032 2.82007 0.141124 -0.052973 0.138724 8.89533 5.04498 4.86614 -0.361926 0.413261 0.112200 11.30306 0.35787 5.63517 -0.816300 -0.017318 -0.013146 1.76193 3.29882 0.02515 0.004659 -0.489347 0.005804 2.19761 2.15725 1.91274 -0.579829 -0.208061 -0.588027 2.21411 1.18778 -0.00512 -0.089566 0.045485 -0.022541 18.09421 1.68429 2.21567 -0.063686 0.045077 1.090045 16.96034 -0.01041 0.67979 -0.500402 -0.052568 -0.070349 0.68558 -0.42057 1.29807 0.468531 -0.271357 0.362846 ----------------------------------------------------------------------------------- total drift: -0.062292 0.042500 -0.029313 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3548.0084562133 eV energy without entropy= -3548.0336429686 energy(sigma->0) = -3548.01685180 d Force = 0.1096424E+00[-0.466E-02, 0.224E+00] d Energy = 0.1088696E+00 0.773E-03 d Force = 0.1863751E+03[ 0.186E+03, 0.187E+03] d Ewald = 0.1863737E+03 0.142E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7386461E-01 (-0.2894517E+02) number of electron 1801.9999739 magnetization augmentation part 100.7786210 magnetization free energy = -0.354808231601E+04 energy without entropy= -0.354811373513E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.6440727E+00 (-0.7774137E+00) number of electron 1801.9999738 magnetization augmentation part 100.8123372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8569 0.8569 free energy = -0.354872638866E+04 energy without entropy= -0.354876964193E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3231682E-01 (-0.1760196E-01) number of electron 1801.9999738 magnetization augmentation part 100.7868871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 1.0809 1.6571 free energy = -0.354869407184E+04 energy without entropy= -0.354875014771E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 2864 total energy-change (2. order) : 0.7916650E-02 (-0.1880224E-01) number of electron 1801.9999738 magnetization augmentation part 100.7723498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 2.0867 0.9496 0.6299 free energy = -0.354868615519E+04 energy without entropy= -0.354874545669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 5) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.3891649E-02 (-0.9400900E-02) number of electron 1801.9999738 magnetization augmentation part 100.7675170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 2.2671 0.7967 0.7447 0.7447 free energy = -0.354868226354E+04 energy without entropy= -0.354874258991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1273233E-02 (-0.1092803E-02) number of electron 1801.9999738 magnetization augmentation part 100.7700984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.3323 1.0410 1.0410 0.8123 0.6242 free energy = -0.354868099031E+04 energy without entropy= -0.354874133836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 7) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.4638157E-03 (-0.5535720E-03) number of electron 1801.9999738 magnetization augmentation part 100.7728523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 2.3847 1.1461 1.1461 0.8508 0.8508 0.5806 free energy = -0.354868052649E+04 energy without entropy= -0.354874142219E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 8) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1056527E-03 (-0.9499447E-04) number of electron 1801.9999738 magnetization augmentation part 100.7731547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 2.4442 1.0569 1.0569 1.1977 1.1977 0.7147 0.6050 free energy = -0.354868042084E+04 energy without entropy= -0.354874165377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 9) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.7731110E-04 (-0.3578746E-04) number of electron 1801.9999738 magnetization augmentation part 100.7732053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.5023 1.6197 0.9825 0.9825 1.1470 0.6082 0.8296 0.8296 free energy = -0.354868034353E+04 energy without entropy= -0.354874150895E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 10) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1183519E-04 (-0.1476195E-04) number of electron 1801.9999738 magnetization augmentation part 100.7728265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 2.5758 1.9444 1.0463 1.0463 1.1581 0.6054 0.9067 0.8218 0.8218 free energy = -0.354868033169E+04 energy without entropy= -0.354874157963E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 11) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.9446041E-05 (-0.4292482E-05) number of electron 1801.9999738 magnetization augmentation part 100.7728265 magnetization free energy = -0.354868032225E+04 energy without entropy= -0.354874159660E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6575 2 -54.5685 3 -54.6472 4 -54.3704 5 -55.8051 6 -54.4331 7 -56.6877 8 -56.7457 9 -55.2349 10 -53.6779 11 -53.7204 12 -53.6326 13 -53.6636 14 -53.7642 15 -54.1050 16 -54.0411 17 -53.5920 18 -53.8427 19 -53.8942 20 -54.1045 21 -55.4129 22 -56.2529 23 -54.7361 24 -54.9461 25 -54.7530 26 -54.9822 27 -54.9787 28 -53.2276 29 -53.1501 30 -57.1947 31 -57.3806 32 -55.6066 33 -54.3411 34 -54.4679 35 -54.2408 36 -54.3716 37 -54.9878 38 -56.3988 39 -54.8712 40 -54.3695 41 -54.1271 42 -54.2840 43 -54.1023 44 -55.3938 45 -60.6506 46 -60.6233 47 -54.6626 48 -54.5893 49 -54.6042 50 -54.4241 51 -55.9525 52 -54.2857 53 -57.0209 54 -56.9381 55 -55.3626 56 -53.6316 57 -53.7797 58 -53.8408 59 -53.6268 60 -53.9530 61 -54.2998 62 -54.5045 63 -54.4566 64 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144 -54.6315 145 -57.2031 146 -57.4731 147 -55.8946 148 -54.3585 149 -54.2385 150 -54.2869 151 -54.2220 152 -54.4055 153 -54.5262 154 -54.2499 155 -54.1190 156 -54.2038 157 -54.0868 158 -54.1516 159 -55.6791 160 -56.2432 161 -54.8572 162 -54.8446 163 -54.8681 164 -54.9954 165 -54.7830 166 -53.6148 167 -53.4935 168 -57.1062 169 -57.0241 170 -55.1433 171 -53.8860 172 -53.8778 173 -53.8911 174 -53.8686 175 -54.3634 176 -55.7606 177 -54.5142 178 -54.1890 179 -54.0240 180 -54.0016 181 -53.8772 182 -55.2616 183 -60.0391 184 -60.1912 185 -54.7507 186 -54.6460 187 -54.6278 188 -54.5684 189 -55.9740 190 -54.5693 191 -56.9274 192 -56.9550 193 -55.5171 194 -54.0850 195 -54.0661 196 -54.2428 197 -54.1421 198 -54.2718 199 -54.4499 200 -54.5726 201 -54.4480 202 -54.6581 203 -54.3995 204 -54.5702 205 -56.0833 206 -56.4705 207 -54.7466 208 -54.7777 209 -55.1787 210 -55.3467 211 -54.8643 212 -53.1876 213 -53.3944 214 -57.5801 215 -57.0902 216 -55.6166 217 -53.9435 218 -55.7510 219 -54.2239 220 -54.1893 221 -54.8842 222 -55.3611 223 -54.6609 224 -54.3219 225 -54.3316 226 -54.0622 227 -53.8895 228 -55.5598 229 -57.5159 230 -60.0187 231 -55.0714 232 -54.7228 233 -54.4788 234 -54.8465 235 -56.0252 236 -54.4511 237 -56.9779 238 -57.2248 239 -55.5355 240 -54.0035 241 -53.9520 242 -54.0642 243 -54.0079 244 -54.0428 245 -54.2618 246 -54.2454 247 -54.1298 248 -54.1947 249 -54.1301 250 -54.2067 251 -55.5279 252 -56.1517 253 -54.7159 254 -54.7331 255 -54.9634 256 -55.2082 257 -55.0278 258 -53.4511 259 -53.5387 260 -57.4825 261 -57.4185 262 -56.2567 263 -54.8832 264 -55.2524 265 -54.7981 266 -55.6024 267 -56.2643 268 -56.8516 269 -54.6985 270 -53.9556 271 -53.9492 272 -54.2502 273 -54.0849 274 -54.2470 275 -58.1243 276 -59.9485 277 -37.8253 278 -37.5258 279 -37.7238 280 -37.0929 281 -37.3354 282 -37.4826 283 -37.2103 284 -37.3673 285 -37.2713 286 -37.4744 287 -37.7855 288 -37.9737 289 -37.8670 290 -38.0067 291 -36.6177 292 -36.5876 293 -36.6699 294 -37.0726 295 -36.9278 296 -36.9019 297 -37.8578 298 -37.6741 299 -37.4417 300 -37.8415 301 -37.3219 302 -37.8830 303 -37.6964 304 -37.2750 305 -37.9154 306 -37.9066 307 -37.8931 308 -37.3806 309 -37.1547 310 -37.4626 311 -37.2623 312 -37.8806 313 -37.6943 314 -37.6847 315 -37.8212 316 -37.8075 317 -37.9258 318 -38.1392 319 -36.4619 320 -36.5926 321 -36.7381 322 -37.2462 323 -37.0171 324 -37.4020 325 -37.5540 326 -37.3957 327 -37.0936 328 -37.4089 329 -37.1141 330 -37.3736 331 -37.6671 332 -37.2594 333 -37.6110 334 -37.9749 335 -37.8614 336 -38.0004 337 -37.9229 338 -38.1041 339 -37.7587 340 -37.7071 341 -37.6248 342 -37.7538 343 -38.1214 344 -38.0514 345 -38.3655 346 -38.0601 347 -37.1813 348 -37.2053 349 -37.1008 350 -37.0582 351 -37.2686 352 -37.0755 353 -37.9462 354 -38.1066 355 -38.0619 356 -37.8623 357 -37.5754 358 -37.5592 359 -37.6892 360 -37.3779 361 -38.0937 362 -38.0423 363 -38.1647 364 -37.6468 365 -37.8352 366 -37.6373 367 -37.5285 368 -37.6804 369 -37.5568 370 -37.5458 371 -37.9220 372 -38.0586 373 -38.3755 374 -38.0112 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ion, spin component: 1 10.005 13.300 0.000 0.001 0.001 -0.002 -0.001 -0.003 13.300 17.679 0.000 0.001 0.001 -0.002 -0.002 -0.004 0.000 0.000 -4.154 -0.001 0.002 8.126 0.001 -0.002 0.001 0.001 -0.001 -4.161 -0.002 0.001 8.137 0.003 0.001 0.001 0.002 -0.002 -4.153 -0.002 0.003 8.126 -0.002 -0.002 8.126 0.001 -0.002 -18.020 0.000 0.002 -0.001 -0.002 0.001 8.137 0.003 0.000 -18.037 -0.005 -0.003 -0.004 -0.002 0.003 8.126 0.002 -0.005 -18.025 total augmentation occupancy for first ion, spin component: 1 8.545 -3.863 0.233 -0.064 0.062 0.035 -0.005 0.013 -3.863 1.824 -0.138 0.031 -0.051 -0.018 0.000 -0.009 0.233 -0.138 1.650 0.122 -0.214 0.141 0.017 -0.033 -0.064 0.031 0.122 1.887 0.124 0.017 0.180 0.022 0.062 -0.051 -0.214 0.124 1.394 -0.033 0.022 0.109 0.035 -0.018 0.141 0.017 -0.033 0.014 0.002 -0.004 -0.005 0.000 0.017 0.180 0.022 0.002 0.019 0.003 0.013 -0.009 -0.033 0.022 0.109 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 24396.64436 -8515.17445 4715.49912 -1662.84735 286.54973 222.92535 Hartree 52174.23415 16754.72086 32875.37755 176.37978 256.01116 -327.14442 E(xc) -7461.85345 -7444.99069 -7459.95490 -10.91075 -1.18206 4.10201 Local -99263.47203-30623.00551-60245.11546 1287.64825 -612.52972 164.57116 n-local -3898.56057 -3920.60085 -3927.31181 6.83705 10.11250 1.18663 augment 806.83268 806.07793 809.24829 2.13765 2.35342 1.49482 Kinetic 30912.50959 30617.74835 30948.34421 209.12144 67.24279 -76.98095 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 38.7061062 47.1470210 88.4583800 8.3660647 8.5578232 -9.8453998 in kB 10.1070150 12.3111234 23.0984272 2.1845634 2.2346357 -2.5708503 external PRESSURE = 15.1721885 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.936E+02 -.116E+03 -.954E+02 0.926E+02 0.115E+03 0.949E+02 0.101E+01 0.619E+00 0.459E+00 0.107E-02 0.189E-02 -.110E-02 -.112E+03 -.278E+03 -.149E+03 0.111E+03 0.280E+03 0.149E+03 0.303E+00 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11.30200 12.12344 12.01755 0.003731 0.035778 -0.043747 10.63237 13.23752 10.80693 0.004206 -0.009041 -0.004768 10.35527 11.47224 10.66619 0.048511 0.037162 -0.083515 8.36292 13.60977 13.81188 0.013535 -0.021226 -0.021880 9.23078 14.54583 12.57613 0.018997 -0.023382 -0.054513 10.14188 13.62113 13.77964 0.026035 -0.015851 -0.074060 2.56977 1.73979 15.95030 0.467029 0.265477 0.057469 3.14709 1.09104 13.62713 0.459083 0.125690 -0.396536 17.82979 17.20361 13.29557 -0.300232 -0.428636 -0.243288 17.60290 -0.89376 15.65378 -0.005630 0.560046 0.119169 14.16523 3.56323 1.35982 0.359341 -0.085984 -0.019143 15.86407 1.86720 1.52217 0.289362 0.094311 0.145444 0.16980 4.37377 17.54662 0.183325 -0.186514 0.223680 16.76093 5.91552 17.22005 -0.040541 -0.279699 0.050536 0.45457 2.22777 8.87164 0.078821 0.114225 -0.019685 14.46620 5.57498 18.23934 -0.005480 -0.051461 -0.046122 17.47621 4.49978 9.30277 0.110352 -0.635800 -1.119817 0.63811 1.30593 6.34143 -0.004469 0.261838 0.330851 16.98685 4.49721 2.94299 0.026976 -0.075807 0.080186 5.89582 17.52559 -0.09085 -0.063145 0.224310 0.012015 2.20587 12.18856 17.31800 0.167953 0.307840 -0.073808 1.55046 16.35303 15.50647 -0.120384 0.070838 -0.017770 14.72087 11.71498 7.55030 0.045065 -0.429765 0.100330 13.75217 16.12684 8.63648 -0.474089 0.917419 0.619060 14.91610 16.59101 3.41917 0.030766 0.190749 -0.188803 12.02216 7.31445 5.95546 0.052547 0.208155 0.256965 6.24059 10.01288 6.18979 -0.078722 -0.179235 0.047559 10.18942 12.40362 6.64826 0.269756 0.100822 0.136046 3.37261 3.34385 8.23939 0.012620 0.065039 -0.026418 6.93695 0.99284 10.14666 0.119837 0.094059 -0.063070 4.70680 2.61918 14.39716 0.072088 -0.169704 0.009730 13.44127 1.48931 13.36842 -0.005547 -0.158005 0.139172 0.27742 -0.05782 17.46828 -0.216230 -0.069076 -0.029355 17.74459 5.13793 14.02876 0.073438 0.174008 -0.178281 9.00557 1.57478 0.00466 -0.732618 -0.258503 0.558109 12.00073 4.45885 16.41805 -0.123688 -0.350989 0.035118 14.84523 -0.42676 17.40490 -0.107682 -0.151418 0.015492 18.18145 9.03052 16.20395 0.107247 -0.076839 -0.067215 13.45272 5.35239 14.21422 -0.364653 -0.214491 0.091163 16.50211 7.24890 11.28671 0.321945 0.213067 -0.469549 17.61585 17.77222 4.22567 -0.020766 -0.016035 0.012943 18.11378 15.74204 8.41111 -0.045408 -0.008482 0.187751 2.82092 12.57474 5.47387 -0.021698 -0.000740 0.043461 12.94302 9.35198 2.18646 0.092998 -0.032147 0.055799 11.97364 14.53180 5.77122 0.038892 0.053850 0.159824 10.14031 14.29696 1.50019 -0.121480 0.017287 -0.059037 11.22510 4.37377 10.15357 -0.087136 0.061431 0.002560 6.77887 5.31599 10.69103 0.230960 -0.009004 0.124841 9.35494 7.44683 14.99173 -0.067342 -0.024323 -0.069420 4.34310 13.08599 9.25612 0.013399 -0.124743 -0.036110 3.08955 0.88633 11.13056 -0.008483 0.432423 -0.133248 1.15472 15.44564 13.03491 0.055965 0.084007 -0.431549 1.31450 14.19256 16.40991 0.037014 0.034040 -0.176394 18.16463 2.59979 8.13689 0.145426 0.010104 0.029752 8.03950 11.56440 6.23589 -0.150171 0.061591 -0.020625 14.25945 13.82685 8.53614 -0.026967 -0.031753 0.198272 0.42390 3.59566 15.48541 0.261778 -0.386204 0.087415 5.18831 1.93183 8.81807 0.089454 -0.070270 -0.109977 14.69387 6.19044 12.38799 0.067661 0.153421 0.055529 10.05820 3.27121 17.04419 -0.027039 -0.058653 0.078353 10.79812 14.81637 3.71259 0.315052 -0.059285 0.093518 17.60885 17.05916 6.51231 -0.124133 -0.006445 0.212430 1.79861 17.57906 12.20699 0.072224 -0.087625 0.077046 8.86314 4.42994 10.07925 -0.085553 0.127051 0.067534 12.19793 12.95694 14.62098 0.046622 0.030108 0.036789 13.59634 12.95290 16.30356 0.030329 0.081712 -0.038098 13.57337 14.62115 14.91900 0.002712 0.016679 0.056733 15.18447 10.21842 13.70439 -0.162826 -0.012622 0.130611 14.01070 10.58271 15.52167 -0.080217 0.055937 -0.012629 13.03652 10.62861 13.60563 -0.004106 0.083614 0.071000 3.08218 16.88140 3.46502 -0.050261 -0.128510 0.058580 3.80966 14.85450 3.35641 0.015486 -0.063634 -0.305910 2.98921 15.69750 5.27263 0.006991 -0.120586 0.199720 6.34973 16.37652 2.63016 -0.033231 -0.055329 0.007832 5.07224 -0.25199 3.24362 -0.273423 0.002957 -0.191655 6.92432 17.66583 4.29548 0.021973 -0.181800 -0.329913 4.19499 8.55160 18.10553 -0.133246 -0.099256 -0.032318 6.01418 7.65856 0.62857 0.038804 0.125500 -0.102468 6.16382 9.15969 -0.89733 -0.039393 0.058371 -0.101528 4.50315 8.66836 15.18556 -0.012257 -0.056569 -0.033543 6.67157 8.42195 15.12284 -0.118056 -0.052450 0.008880 5.41281 6.91087 14.21324 -0.185341 0.047816 -0.053851 13.85991 3.73505 6.56011 0.087939 -0.059926 0.182576 12.18534 2.37906 6.66683 -0.116473 -0.023405 -0.107645 12.27899 4.11392 7.98093 -0.059036 -0.068611 -0.160428 12.10659 0.40044 8.03071 -0.031512 -0.279326 0.015685 13.19668 0.22806 9.87961 0.218146 -0.081367 0.368232 11.56405 1.61251 9.76360 -0.014660 -0.051603 0.088871 6.09644 1.63648 4.51352 0.152354 0.002092 0.336555 7.12685 3.50884 4.43094 -0.281475 0.205116 0.366167 7.68988 2.07881 2.97737 0.105177 -0.183926 -0.120739 9.22024 4.62117 2.82867 0.031303 0.081566 -0.250575 8.89259 5.07748 4.86267 -0.303054 0.214529 -0.007480 11.33063 0.33767 5.67005 -1.098011 -0.209686 -0.105529 1.77544 3.27748 0.02133 0.055326 -0.263451 0.024113 2.18941 2.13344 1.91012 -0.227306 -0.105311 -0.146938 2.20726 1.17515 -0.00190 0.217998 -0.329577 -0.262664 18.08789 1.67054 2.22783 0.212176 0.176165 0.137211 16.93810 -0.01511 0.69063 -0.218603 0.063433 -0.129294 0.67832 -0.42779 1.29998 0.353145 -0.252107 0.295960 ----------------------------------------------------------------------------------- total drift: -0.040405 0.013224 -0.007001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3548.6803222477 eV energy without entropy= -3548.7415966013 energy(sigma->0) = -3548.70074703 d Force = 0.6852701E+00[ 0.356E+00, 0.101E+01] d Energy = 0.6718660E+00 0.134E-01 d Force = 0.3454414E+03[ 0.344E+03, 0.347E+03] d Ewald = 0.3454417E+03-0.341E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.671866 1 .order -0.685270 -1.014955 -0.355585 (g-gl).g = 0.410E+01 g.g = 0.396E+01 gl.gl = 0.425E+01 g(Force) = 0.396E+01 g(Stress)= 0.000E+00 ortho =-0.319E-01 gamma = 0.96451 trial = 0.25845 opt step = 0.43370 (harmonic = 0.39783) maximal distance =0.07855671 next E = -3548.796698 (d E = -0.78824) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1878504E+00 (-0.1331224E+02) number of electron 1801.9999902 magnetization augmentation part 100.7951353 magnetization free energy = -0.354849248129E+04 energy without entropy= -0.354855421945E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.2910612E+00 (-0.3535977E+00) number of electron 1801.9999900 magnetization augmentation part 100.8129668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 0.8521 free energy = -0.354878354246E+04 energy without entropy= -0.354884802095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1301361E-01 (-0.8282501E-02) number of electron 1801.9999900 magnetization augmentation part 100.8019971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 1.0502 1.6047 free energy = -0.354877052886E+04 energy without entropy= -0.354883264357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2001963E-02 (-0.4501164E-02) number of electron 1801.9999900 magnetization augmentation part 100.7898263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 2.1697 0.9350 0.6852 free energy = -0.354876852689E+04 energy without entropy= -0.354883409409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 5) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.4458776E-03 (-0.1565994E-02) number of electron 1801.9999900 magnetization augmentation part 100.7903498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1610 2.3079 0.8390 0.8390 0.6582 free energy = -0.354876808102E+04 energy without entropy= -0.354883115230E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 6) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.4637629E-03 (-0.3622931E-03) number of electron 1801.9999900 magnetization augmentation part 100.7903304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 2.3587 1.0899 1.0899 0.8270 0.5726 free energy = -0.354876761725E+04 energy without entropy= -0.354883109249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.6740261E-04 (-0.2152711E-03) number of electron 1801.9999900 magnetization augmentation part 100.7919647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 2.3916 1.0880 1.0880 0.8945 0.8945 0.5748 free energy = -0.354876754985E+04 energy without entropy= -0.354883094505E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 8) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.2069051E-04 (-0.2080095E-04) number of electron 1801.9999900 magnetization augmentation part 100.7923354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 2.4437 1.1153 1.1153 1.2186 1.1951 0.5810 0.7328 free energy = -0.354876752916E+04 energy without entropy= -0.354883094530E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 9) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.1702429E-05 (-0.1630956E-04) number of electron 1801.9999900 magnetization augmentation part 100.7922981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 2.5002 1.6512 0.9984 0.9984 1.0571 0.5770 0.8021 0.8021 free energy = -0.354876753086E+04 energy without entropy= -0.354883102241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3368768E-07 (-0.2634927E-05) number of electron 1801.9999900 magnetization augmentation part 100.7922981 magnetization free energy = -0.354876753090E+04 energy without entropy= -0.354883105176E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6674 2 -54.5789 3 -54.6525 4 -54.3744 5 -55.8080 6 -54.4397 7 -56.7067 8 -56.7446 9 -55.2717 10 -53.6997 11 -53.7463 12 -53.6650 13 -53.6935 14 -53.8008 15 -54.1262 16 -54.0547 17 -53.5990 18 -53.8551 19 -53.9067 20 -54.1185 21 -55.4200 22 -56.2499 23 -54.7358 24 -54.9488 25 -54.7609 26 -54.9932 27 -54.9861 28 -53.2545 29 -53.1685 30 -57.1830 31 -57.3741 32 -55.6066 33 -54.3303 34 -54.4557 35 -54.2392 36 -54.3659 37 -54.9823 38 -56.3899 39 -54.8607 40 -54.3641 41 -54.1267 42 -54.2769 43 -54.0913 44 -55.3775 45 -60.6405 46 -60.6162 47 -54.6318 48 -54.5657 49 -54.5875 50 -54.4011 51 -55.9437 52 -54.2710 53 -56.9961 54 -56.9695 55 -55.3668 56 -53.6283 57 -53.7861 58 -53.8450 59 -53.6306 60 -53.9615 61 -54.3211 62 -54.5019 63 -54.4342 64 -54.3316 65 -54.2589 66 -54.3779 67 -55.7223 68 -56.2234 69 -54.5609 70 -54.6952 71 -54.8189 72 -54.9926 73 -54.7139 74 -53.2770 75 -53.4511 76 -57.2198 77 -57.0549 78 -55.4159 79 -54.1477 80 -54.2248 81 -53.9505 82 -53.9337 83 -54.6609 84 -55.7925 85 -54.6762 86 -54.2055 87 -54.0847 88 -54.2181 89 -54.0737 90 -55.4263 91 -60.1176 92 -60.2319 93 -54.7565 94 -54.6298 95 -54.7046 96 -54.6216 97 -56.2945 98 -54.5799 99 -57.0945 100 -57.0277 101 -55.8976 102 -54.4168 103 -54.4420 104 -54.5068 105 -54.4669 106 -54.5562 107 -54.8088 108 -54.6999 109 -54.3344 110 -54.4000 111 -54.5401 112 -54.6506 113 -56.1018 114 -56.3638 115 -54.8302 116 -54.6568 117 -54.6750 118 -55.0268 119 -54.9990 120 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210.08717 64.92853 -77.39376 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 38.2729814 48.9928838 91.7677492 8.2814510 9.9216158 -8.9957556 in kB 9.9939166 12.7931187 23.9625762 2.1624689 2.5907519 -2.3489895 external PRESSURE = 15.5832038 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.20571 0.23207 9.89185 0.189547 -0.074439 0.359796 11.56574 1.61432 9.76767 0.047444 -0.109801 0.048987 6.09714 1.63495 4.50576 0.263760 0.036394 0.358290 7.12742 3.50611 4.44221 -0.287940 0.410346 0.381454 7.69224 2.09057 2.97837 0.166646 -0.194186 -0.159830 9.23507 4.64208 2.83450 -0.027839 0.160946 -0.512766 8.89073 5.09951 4.86032 -0.265679 0.057869 -0.081672 11.34933 0.32396 5.69370 -1.254427 -0.322428 -0.175923 1.78460 3.26301 0.01875 0.101989 -0.091562 0.044312 2.18385 2.11730 1.90835 0.038594 -0.022552 0.215608 2.20263 1.16658 0.00028 0.434310 -0.583210 -0.420372 18.08361 1.66121 2.23608 0.377556 0.269028 -0.361048 16.92302 -0.01830 0.69798 -0.072814 0.134974 -0.144727 0.67341 -0.43269 1.30126 0.296741 -0.252301 0.301316 ----------------------------------------------------------------------------------- total drift: -0.013013 0.007857 0.016364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3548.7675308969 eV energy without entropy= -3548.8310517642 energy(sigma->0) = -3548.78870452 d Force = 0.8690020E-01[-0.673E-01, 0.241E+00] d Energy = 0.8720865E-01-0.308E-03 d Force = 0.2323800E+03[ 0.232E+03, 0.233E+03] d Ewald = 0.2323803E+03-0.356E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1086174E+00 (-0.2088767E+02) number of electron 1802.0000053 magnetization augmentation part 100.7773148 magnetization free energy = -0.354887614829E+04 energy without entropy= -0.354894040080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4490006E+00 (-0.5421487E+00) number of electron 1802.0000051 magnetization augmentation part 100.8022477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 0.8550 free energy = -0.354932514885E+04 energy without entropy= -0.354939073606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1965807E-01 (-0.1212271E-01) number of electron 1802.0000051 magnetization augmentation part 100.7875778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 1.0473 1.6150 free energy = -0.354930549078E+04 energy without entropy= -0.354936837776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.1398529E-02 (-0.7221067E-02) number of electron 1802.0000051 magnetization augmentation part 100.7654292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 2.1839 0.9398 0.6431 free energy = -0.354930409225E+04 energy without entropy= -0.354937142529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 5) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1289624E-02 (-0.2645581E-02) number of electron 1802.0000051 magnetization augmentation part 100.7675827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.3120 0.8234 0.8234 0.6322 free energy = -0.354930280263E+04 energy without entropy= -0.354936630514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 6) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.7858622E-03 (-0.5880896E-03) number of electron 1802.0000051 magnetization augmentation part 100.7697747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 2.3513 1.0877 1.0877 0.8225 0.5673 free energy = -0.354930201677E+04 energy without entropy= -0.354936564037E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 7) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.1437566E-03 (-0.3957744E-03) number of electron 1802.0000051 magnetization augmentation part 100.7730918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 2.3923 1.0756 1.0756 0.8984 0.8984 0.5689 free energy = -0.354930187301E+04 energy without entropy= -0.354936537789E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 8) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3297869E-04 (-0.3801116E-04) number of electron 1802.0000051 magnetization augmentation part 100.7734982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.4406 1.0962 1.0962 1.3428 1.1037 0.5809 0.7047 free energy = -0.354930184003E+04 energy without entropy= -0.354936524057E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.4165544E-05 (-0.2704003E-04) number of electron 1802.0000051 magnetization augmentation part 100.7733218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 2.4895 1.6533 0.9998 0.9998 1.0056 0.5733 0.8127 0.8127 free energy = -0.354930183587E+04 energy without entropy= -0.354936528455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 10) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1369874E-05 (-0.4840783E-05) number of electron 1802.0000051 magnetization augmentation part 100.7733218 magnetization free energy = -0.354930183450E+04 energy without entropy= -0.354936526070E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6524 2 -54.5622 3 -54.6366 4 -54.3586 5 -55.7855 6 -54.4267 7 -56.7361 8 -56.7284 9 -55.2932 10 -53.7154 11 -53.7620 12 -53.6900 13 -53.7139 14 -53.8244 15 -54.1359 16 -54.0504 17 -53.5879 18 -53.8485 19 -53.9052 20 -54.1167 21 -55.4125 22 -56.2323 23 -54.7159 24 -54.9293 25 -54.7465 26 -54.9777 27 -54.9670 28 -53.2699 29 -53.1783 30 -57.1717 31 -57.3724 32 -55.5967 33 -54.3156 34 -54.4466 35 -54.2387 36 -54.3690 37 -54.9786 38 -56.3904 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9.90970 0.100120 0.017043 0.298217 11.56817 1.61564 9.77304 0.098350 -0.155259 0.027395 6.10013 1.63337 4.49918 0.384108 0.050472 0.364163 7.12579 3.50607 4.45905 -0.213367 0.413456 0.324700 7.69647 2.10336 2.97831 0.202645 -0.168166 -0.084317 9.25296 4.66892 2.83750 -0.086174 0.258897 -0.719542 8.88632 5.12689 4.85679 -0.236828 -0.040056 -0.165737 11.36206 0.30463 5.72116 -1.350956 -0.415043 -0.255952 1.79660 3.24460 0.01595 0.104873 0.046806 0.095312 2.17738 2.09741 1.90793 0.258311 0.044684 0.527332 2.20046 1.15142 -0.00043 0.513571 -0.667077 -0.421152 18.08142 1.65199 2.24325 0.504165 0.347957 -0.742106 16.90402 -0.02110 0.70579 0.114464 0.190981 -0.118207 0.66979 -0.44071 1.30527 0.161015 -0.205952 0.265434 ----------------------------------------------------------------------------------- total drift: 0.010098 0.015823 0.039481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3549.3018344958 eV energy without entropy= -3549.3652607004 energy(sigma->0) = -3549.32297656 d Force = 0.5350167E+00[ 0.361E+00, 0.709E+00] d Energy = 0.5343036E+00 0.713E-03 d Force = 0.3394337E+03[ 0.339E+03, 0.340E+03] d Ewald = 0.3394326E+03 0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.534304 1 .order -0.535017 -0.709199 -0.360834 (g-gl).g = 0.508E+01 g.g = 0.474E+01 gl.gl = 0.396E+01 g(Force) = 0.474E+01 g(Stress)= 0.000E+00 ortho =-0.384E+00 gamma = 1.28237 trial = 0.16691 opt step = 0.33979 (harmonic = 0.33979) maximal distance =0.07841386 next E = -3549.489423 (d E = -0.72189) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2698876E+00 (-0.2240307E+02) number of electron 1802.0000054 magnetization augmentation part 100.7578154 magnetization free energy = -0.354903194824E+04 energy without entropy= -0.354909656989E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4831863E+00 (-0.5830991E+00) number of electron 1802.0000054 magnetization augmentation part 100.7850825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 0.8522 free energy = -0.354951513459E+04 energy without entropy= -0.354958016376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2137517E-01 (-0.1391793E-01) number of electron 1802.0000054 magnetization augmentation part 100.7698604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 1.0497 1.5620 free energy = -0.354949375942E+04 energy without entropy= -0.354955643248E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1040209E-02 (-0.8822852E-02) number of electron 1802.0000053 magnetization augmentation part 100.7457719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 2.1777 0.9507 0.6100 free energy = -0.354949271921E+04 energy without entropy= -0.354955973527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2032511E-02 (-0.3133644E-02) number of electron 1802.0000054 magnetization augmentation part 100.7478051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 2.3118 0.8308 0.8308 0.5998 free energy = -0.354949068670E+04 energy without entropy= -0.354955391397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.7892602E-03 (-0.6727888E-03) number of electron 1802.0000054 magnetization augmentation part 100.7500157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.3446 1.0890 1.0890 0.8219 0.5563 free energy = -0.354948989744E+04 energy without entropy= -0.354955305444E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1656797E-03 (-0.4552580E-03) number of electron 1802.0000054 magnetization augmentation part 100.7537032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 2.3901 1.0677 1.0677 0.8848 0.8848 0.5586 free energy = -0.354948973176E+04 energy without entropy= -0.354955282963E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.3326510E-04 (-0.5689834E-04) number of electron 1802.0000054 magnetization augmentation part 100.7540812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.4357 1.0846 1.0846 1.1979 1.1979 0.5755 0.6435 free energy = -0.354948969850E+04 energy without entropy= -0.354955266290E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.8838659E-05 (-0.3388813E-04) number of electron 1802.0000054 magnetization augmentation part 100.7539684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 2.4805 1.6108 1.0445 1.0445 1.0133 0.5600 0.7067 0.7067 free energy = -0.354948968966E+04 energy without entropy= -0.354955270289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 10) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.1847890E-05 (-0.7212552E-05) number of electron 1802.0000054 magnetization augmentation part 100.7539684 magnetization free energy = -0.354948969151E+04 energy without entropy= -0.354955268892E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6360 2 -54.5428 3 -54.6195 4 -54.3413 5 -55.7615 6 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-0.163977 0.225623 ----------------------------------------------------------------------------------- total drift: 0.022060 -0.004161 0.029569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3549.4896915075 eV energy without entropy= -3549.5526889219 energy(sigma->0) = -3549.51069065 d Force = 0.1885204E+00[ 0.329E-02, 0.374E+00] d Energy = 0.1878570E+00 0.663E-03 d Force = 0.3500926E+03[ 0.349E+03, 0.351E+03] d Ewald = 0.3500919E+03 0.697E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2443286E+00 (-0.1995463E+02) number of electron 1802.0000091 magnetization augmentation part 100.7194226 magnetization free energy = -0.354973401826E+04 energy without entropy= -0.354979708836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4432852E+00 (-0.5391301E+00) number of electron 1802.0000091 magnetization augmentation part 100.7463223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 0.8497 free energy = -0.355017730343E+04 energy without entropy= -0.355023946349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2256908E-01 (-0.1504643E-01) number of electron 1802.0000091 magnetization augmentation part 100.7323118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 1.0674 1.4411 free energy = -0.355015473435E+04 energy without entropy= -0.355021600255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1880225E-02 (-0.1001225E-01) number of electron 1802.0000090 magnetization augmentation part 100.7093550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 2.1601 0.9699 0.5792 free energy = -0.355015285413E+04 energy without entropy= -0.355021772016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2196734E-02 (-0.3564288E-02) number of electron 1802.0000091 magnetization augmentation part 100.7114811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.3113 0.8509 0.8509 0.5540 free energy = -0.355015065739E+04 energy without entropy= -0.355021254405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.6252360E-03 (-0.7508565E-03) number of electron 1802.0000091 magnetization augmentation part 100.7138524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.3329 1.0809 1.0809 0.8041 0.5413 free energy = -0.355015003216E+04 energy without entropy= -0.355021211178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1945073E-03 (-0.4545175E-03) number of electron 1802.0000091 magnetization augmentation part 100.7173296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.3710 1.0930 1.0930 0.5438 0.7963 0.7963 free energy = -0.355014983765E+04 energy without entropy= -0.355021181508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 8) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.4004093E-04 (-0.8001171E-04) number of electron 1802.0000091 magnetization augmentation part 100.7176784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 2.4301 1.0320 1.0320 1.2080 1.2080 0.5634 0.5634 free energy = -0.355014979761E+04 energy without entropy= -0.355021197818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 9) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.7787588E-05 (-0.2972743E-04) number of electron 1802.0000091 magnetization augmentation part 100.7178377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 2.4671 1.6481 1.0581 1.0581 1.0018 0.7105 0.5426 0.6111 free energy = -0.355014978982E+04 energy without entropy= -0.355021201617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 10) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1475269E-04 (-0.8698736E-05) number of electron 1802.0000091 magnetization augmentation part 100.7173133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 2.5341 1.8393 0.9505 0.9505 1.0201 0.9377 0.9377 0.5539 0.5539 free energy = -0.355014980457E+04 energy without entropy= -0.355021216268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 11) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4098401E-05 (-0.2040129E-05) number of electron 1802.0000091 magnetization augmentation part 100.7173133 magnetization free energy = -0.355014980867E+04 energy without entropy= -0.355021224745E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.6904 2 -54.6116 3 -54.6699 4 -54.3891 5 -55.7975 6 -54.4526 7 -56.7414 8 -56.7533 9 -55.3138 10 -53.7364 11 -53.7730 12 -53.7171 13 -53.7302 14 -53.8398 15 -54.1394 16 -54.0291 17 -53.5629 18 -53.8285 19 -53.8922 20 -54.1001 21 -55.3970 22 -56.1965 23 -54.6693 24 -54.8778 25 -54.7011 26 -54.9233 27 -54.9125 28 -53.2840 29 -53.1828 30 -57.1544 31 -57.3443 32 -55.5527 33 -54.2742 34 -54.4200 35 -54.2172 36 -54.3623 37 -54.9592 38 -56.3915 39 -54.8725 40 -54.3579 41 -54.1182 42 -54.2924 43 -54.1177 44 -55.4133 45 -60.6318 46 -60.6112 47 -54.7136 48 -54.6297 49 -54.6610 50 -54.4684 51 -56.0030 52 -54.3569 53 -57.0232 54 -56.9119 55 -55.3698 56 -53.5991 57 -53.7822 58 -53.8470 59 -53.6216 60 -53.9706 61 -54.3378 62 -54.4613 63 -54.3833 64 -54.3382 65 -54.2765 66 -54.3739 67 -55.7373 68 -56.2675 69 -54.5915 70 -54.7307 71 -54.8575 72 -55.0223 73 -54.7518 74 -53.2767 75 -53.4651 76 -57.2041 77 -57.0785 78 -55.4346 79 -54.1533 80 -54.2484 81 -53.9520 82 -53.9296 83 -54.6786 84 -55.8328 85 -54.7018 86 -54.2257 87 -54.0969 88 -54.2396 89 -54.0871 90 -55.4429 91 -60.1129 92 -60.2248 93 -54.7933 94 -54.6607 95 -54.7190 96 -54.6661 97 -56.3390 98 -54.6122 99 -57.0926 100 -57.0549 101 -55.9013 102 -54.4187 103 -54.4430 104 -54.5116 105 -54.4716 106 -54.5537 107 -54.8025 108 -54.7032 109 -54.3386 110 -54.4083 111 -54.5434 112 -54.6440 113 -56.0963 114 -56.3892 115 -54.8109 116 -54.6336 117 -54.7010 118 -55.1038 119 -55.0037 120 -53.7100 121 -53.8061 122 -57.3854 123 -56.4908 124 -56.0275 125 -54.6188 126 -54.7002 127 -54.9753 128 -54.8786 129 -55.5263 130 -56.6300 131 -55.1265 132 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-55.2082 210 -55.3632 211 -54.8602 212 -53.2255 213 -53.3996 214 -57.5760 215 -57.0800 216 -55.6328 217 -53.9305 218 -55.7739 219 -54.2560 220 -54.2430 221 -54.9593 222 -55.4396 223 -54.6801 224 -54.3663 225 -54.3390 226 -54.0650 227 -53.8812 228 -55.5452 229 -57.6252 230 -60.0511 231 -55.0623 232 -54.7117 233 -54.4719 234 -54.8484 235 -56.0179 236 -54.4421 237 -57.0006 238 -57.2426 239 -55.5167 240 -53.9857 241 -53.9405 242 -54.0559 243 -53.9876 244 -54.0177 245 -54.2487 246 -54.2380 247 -54.1242 248 -54.1869 249 -54.1229 250 -54.2044 251 -55.5227 252 -56.1875 253 -54.7660 254 -54.7768 255 -54.9824 256 -55.2251 257 -55.0785 258 -53.4302 259 -53.5238 260 -57.5040 261 -57.4495 262 -56.2563 263 -54.8616 264 -55.2267 265 -54.7504 266 -55.4987 267 -55.9726 268 -56.6606 269 -54.6910 270 -53.9403 271 -53.9306 272 -54.2816 273 -54.0964 274 -54.2386 275 -57.8004 276 -59.9496 277 -37.7775 278 -37.4890 279 -37.7040 280 -37.1184 281 -37.3424 282 -37.5044 283 -37.3545 284 -37.4639 285 -37.3923 286 -37.4529 287 -37.7416 288 -37.9282 289 -37.8440 290 -38.0069 291 -36.6668 292 -36.6377 293 -36.7401 294 -37.1789 295 -36.9600 296 -36.9261 297 -37.8277 298 -37.6215 299 -37.4291 300 -37.7399 301 -37.2686 302 -37.8421 303 -37.6724 304 -37.2680 305 -37.8844 306 -37.9862 307 -37.8714 308 -37.4388 309 -37.2667 310 -37.3717 311 -37.2252 312 -37.7375 313 -37.5007 314 -37.6074 315 -37.8724 316 -37.7891 317 -37.9141 318 -38.1130 319 -36.6378 320 -36.6607 321 -36.8025 322 -37.2366 323 -37.0831 324 -37.4777 325 -37.4958 326 -37.3906 327 -37.0974 328 -37.3633 329 -37.1292 330 -37.3857 331 -37.6535 332 -37.2404 333 -37.6571 334 -38.0482 335 -37.8793 336 -37.9539 337 -37.9107 338 -38.0752 339 -37.7713 340 -37.7276 341 -37.6270 342 -37.7351 343 -38.1180 344 -37.9085 345 -38.3598 346 -38.0606 347 -37.1896 348 -37.2080 349 -37.0955 350 -37.0838 351 -37.2381 352 -37.0628 353 -37.9537 354 -38.1353 355 -38.0705 356 -37.8972 357 -37.6013 358 -37.5870 359 -37.7170 360 -37.3867 361 -38.0803 362 -38.0248 363 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0.020 0.109 0.037 -0.019 0.139 0.017 -0.034 0.013 0.002 -0.004 -0.006 0.001 0.017 0.180 0.020 0.002 0.019 0.003 0.012 -0.008 -0.034 0.020 0.109 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 23492.37512 -8875.41641 4699.24029 -1873.38702 583.90494 299.88090 Hartree 51252.64481 16432.54776 32850.77147 26.48819 458.73767 -256.99570 E(xc) -7460.27751 -7443.74444 -7458.54287 -11.13348 -0.70180 4.08740 Local -97430.59983-29949.04667-60206.52861 1640.72329 -1099.96068 19.66542 n-local -3895.93021 -3918.44336 -3925.13062 6.89591 10.29713 1.00388 augment 806.02500 806.46554 809.38552 2.27430 1.98348 1.23268 Kinetic 30895.70070 30616.77386 30938.69684 214.32459 55.54813 -75.71370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 32.3094604 41.5076570 80.2633980 6.1857698 9.8088775 -6.8391118 in kB 8.4367102 10.8385615 20.9585373 1.6152405 2.5613135 -1.7858424 external PRESSURE = 13.4112697 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.35197 -0.078160 -0.180674 0.025219 0.19961 -0.09952 17.48046 -0.372241 0.022333 0.200567 17.75004 5.18170 14.00495 0.139505 -0.025337 0.053340 8.97469 1.59137 0.01131 0.213281 0.095330 -0.226980 11.99415 4.45216 16.41068 -0.006255 -0.011953 -0.051335 14.80265 -0.45568 17.37641 -0.037348 -0.036421 0.030193 18.20628 9.00262 16.21324 -0.055285 -0.098420 -0.071361 13.42135 5.38832 14.19277 0.141653 0.258111 -0.153490 16.51809 7.25901 11.28907 -0.268834 0.032181 0.497410 17.62899 17.76337 4.25176 0.055923 -0.191394 0.227159 18.13302 15.74069 8.43411 -0.004740 0.036278 -0.110560 2.81901 12.56558 5.47198 0.009022 0.009867 0.054617 12.94621 9.37287 2.20298 -0.071107 0.029642 0.040063 11.97427 14.51807 5.79046 -0.130644 -0.099265 -0.293794 10.13456 14.33105 1.51873 0.003653 -0.191730 0.031264 11.18325 4.41021 10.14838 0.618071 -0.012992 -0.375813 6.75248 5.32901 10.69466 -0.479156 0.218979 -0.040452 9.33920 7.45480 14.99054 -0.029590 0.028918 -0.018580 4.34349 13.05126 9.24758 -0.209726 0.157360 -0.028821 3.08487 0.88003 11.08000 -0.099005 0.084749 -0.077823 1.12458 15.45197 12.95853 -0.465818 -0.519257 0.227139 1.34160 14.17933 16.37054 0.028642 0.070591 -0.126512 18.21098 2.62161 8.19391 0.240083 0.136551 0.029309 8.02040 11.54402 6.26494 -0.124439 -0.119451 0.080032 14.25270 13.82954 8.54748 -0.007526 0.021479 -0.038410 0.43462 3.59975 15.47558 -0.064858 0.591836 -0.425175 5.19305 1.94481 8.79255 0.071649 -0.009526 -0.049567 14.68259 6.23149 12.37646 0.022924 -0.013087 -0.055109 10.04644 3.28293 17.05256 0.018485 0.011894 -0.002965 10.80559 14.81215 3.72182 0.087317 0.162139 0.244719 17.61037 17.04582 6.53714 0.110572 -0.107413 0.036751 1.79330 17.57610 12.16393 0.046925 -0.309799 -0.103833 8.82524 4.42954 10.09381 -0.160484 0.107575 -0.138729 12.20288 12.98812 14.64416 -0.032931 0.000068 0.009040 13.60084 12.98642 16.32334 0.061084 0.033187 0.021576 13.59344 14.63808 14.92491 -0.023667 0.125089 0.079765 15.14572 10.20766 13.75539 -0.096690 -0.057335 0.095008 13.96725 10.60736 15.55752 -0.040053 0.052880 0.065670 13.01174 10.65580 13.63178 -0.085339 0.055643 0.029381 3.02494 16.83258 3.49035 -0.057278 0.008307 -0.051185 3.78893 14.81754 3.37052 0.007379 0.117723 -0.165528 2.97103 15.66109 5.29633 0.128049 -0.139792 0.206861 6.26390 16.32062 2.59041 -0.027766 0.094372 0.323979 4.99826 -0.29698 3.19894 -0.154067 0.014441 -0.147204 6.88663 17.66264 4.20737 0.161642 -0.258302 -0.344025 4.16803 8.53356 18.09393 -0.112329 -0.073308 -0.024036 6.02387 7.70169 0.59228 0.047590 0.161684 -0.254109 6.09788 9.19261 -0.96287 0.059592 0.077562 -0.024729 4.50691 8.68382 15.16551 0.014057 -0.079253 -0.069536 6.67056 8.38744 15.08830 0.005464 0.036581 -0.062372 5.36717 6.90968 14.18634 -0.130981 0.007099 -0.092941 13.85791 3.68714 6.57811 0.128567 0.088397 0.116345 12.17595 2.33989 6.66622 0.054225 -0.045915 0.125278 12.27002 4.06576 7.99230 -0.094095 -0.075468 -0.103671 12.13692 0.35179 8.08867 0.084969 -0.048273 0.247858 13.24268 0.24578 9.94663 -0.055130 0.146614 0.195138 11.57436 1.61626 9.78352 0.120811 -0.194980 0.025612 6.11082 1.63095 4.49000 0.481883 -0.004239 0.354669 7.12129 3.50996 4.49430 -0.006681 0.115668 0.127336 7.70697 2.12687 2.97817 0.217427 -0.106500 0.157420 9.28643 4.72453 2.83430 -0.155043 0.307071 -0.711511 8.87570 5.17860 4.84743 -0.211459 -0.111433 -0.290920 11.37268 0.26216 5.77115 -1.402339 -0.474439 -0.375453 1.82098 3.21069 0.01192 -0.010263 0.083396 0.225769 2.16963 2.05986 1.91559 0.275334 0.103116 0.374845 2.20204 1.11469 -0.00592 0.380930 -0.497014 -0.196485 18.08317 1.63815 2.24694 0.574083 0.407929 -0.914214 16.87004 -0.02414 0.72002 0.348264 0.214381 -0.006312 0.66305 -0.45786 1.31523 -0.082241 -0.132531 0.189067 ----------------------------------------------------------------------------------- total drift: 0.043550 0.052749 0.016222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3550.1498086706 eV energy without entropy= -3550.2122474541 energy(sigma->0) = -3550.17062160 d Force = 0.6632534E+00[ 0.418E+00, 0.909E+00] d Energy = 0.6601172E+00 0.314E-02 d Force = 0.3588692E+03[ 0.358E+03, 0.360E+03] d Ewald = 0.3588658E+03 0.340E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.660117 1 .order -0.663253 -0.908533 -0.417974 (g-gl).g = 0.356E+01 g.g = 0.449E+01 gl.gl = 0.474E+01 g(Force) = 0.449E+01 g(Stress)= 0.000E+00 ortho = 0.190E-01 gamma = 0.75011 trial = 0.20148 opt step = 0.38680 (harmonic = 0.37316) maximal distance =0.06335482 next E = -3550.339589 (d E = -0.84990) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1652790E+00 (-0.1687049E+02) number of electron 1802.0000111 magnetization augmentation part 100.6860130 magnetization free energy = -0.354998452555E+04 energy without entropy= -0.355004784503E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.3733127E+00 (-0.4533473E+00) number of electron 1802.0000110 magnetization augmentation part 100.7111494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 0.8502 free energy = -0.355035783827E+04 energy without entropy= -0.355041929939E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1875320E-01 (-0.1400786E-01) number of electron 1802.0000111 magnetization augmentation part 100.6994158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 1.0576 1.3899 free energy = -0.355033908507E+04 energy without entropy= -0.355040052195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.1264711E-02 (-0.1047559E-01) number of electron 1802.0000110 magnetization augmentation part 100.6784447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 2.1589 0.9727 0.5496 free energy = -0.355033782036E+04 energy without entropy= -0.355040134168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 5) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.2382116E-02 (-0.3382612E-02) number of electron 1802.0000110 magnetization augmentation part 100.6807337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 2.3068 0.8465 0.8465 0.5304 free energy = -0.355033543825E+04 energy without entropy= -0.355039686685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 6) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.4512601E-03 (-0.7119884E-03) number of electron 1802.0000110 magnetization augmentation part 100.6823926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.3308 1.0448 1.0448 0.7855 0.5253 free energy = -0.355033498699E+04 energy without entropy= -0.355039656900E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1813139E-03 (-0.3948719E-03) number of electron 1802.0000110 magnetization augmentation part 100.6853685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 2.3602 1.1007 1.1007 0.7423 0.7423 0.5295 free energy = -0.355033480567E+04 energy without entropy= -0.355039619879E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 8) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.3495558E-04 (-0.8440854E-04) number of electron 1802.0000110 magnetization augmentation part 100.6858050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 2.4250 1.0100 1.0100 1.2041 1.2041 0.5386 0.5386 free energy = -0.355033477072E+04 energy without entropy= -0.355039640930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4259360E-05 (-0.1927494E-04) number of electron 1802.0000110 magnetization augmentation part 100.6861945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.4741 1.6179 1.0680 1.0680 1.0029 0.7817 0.5457 0.5457 free energy = -0.355033476646E+04 energy without entropy= -0.355039645784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 10) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.1974740E-04 (-0.8675206E-05) number of electron 1802.0000110 magnetization augmentation part 100.6856158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 2.5332 1.8357 0.9665 0.9665 1.0095 0.9387 0.9387 0.5389 0.5389 free energy = -0.355033478620E+04 energy without entropy= -0.355039658932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6930801E-05 (-0.1935836E-05) number of electron 1802.0000110 magnetization augmentation part 100.6856158 magnetization free energy = -0.355033479314E+04 energy without entropy= -0.355039667030E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7389 2 -54.6716 3 -54.7146 4 -54.4318 5 -55.8291 6 -54.4881 7 -56.7236 8 -56.7900 9 -55.3119 10 -53.7413 11 -53.7685 12 -53.7184 13 -53.7267 14 -53.8311 15 -54.1339 16 -54.0139 17 -53.5509 18 -53.8170 19 -53.8822 20 -54.0873 21 -55.3907 22 -56.1809 23 -54.6458 24 -54.8494 25 -54.6736 26 -54.8878 27 -54.8811 28 -53.2825 29 -53.1780 30 -57.1526 31 -57.3193 32 -55.5212 33 -54.2502 34 -54.4041 35 -54.1971 36 -54.3526 37 -54.9445 38 -56.3923 39 -54.8767 40 -54.3593 41 -54.1203 42 -54.2984 43 -54.1260 44 -55.4192 45 -60.6245 46 -60.6079 47 -54.7253 48 -54.6423 49 -54.6792 50 -54.4885 51 -56.0199 52 -54.3801 53 -57.0435 54 -56.9181 55 -55.3898 56 -53.6051 57 -53.7913 58 -53.8595 59 -53.6329 60 -53.9896 61 -54.3458 62 -54.4637 63 -54.3898 64 -54.3577 65 -54.2943 66 -54.3892 67 -55.7547 68 -56.2830 69 -54.6099 70 -54.7520 71 -54.8742 72 -55.0388 73 -54.7690 74 -53.2835 75 -53.4605 76 -57.2080 77 -57.0852 78 -55.4479 79 -54.1651 80 -54.2637 81 -53.9587 82 -53.9356 83 -54.6929 84 -55.8587 85 -54.7182 86 -54.2379 87 -54.1040 88 -54.2573 89 -54.1014 90 -55.4568 91 -60.1243 92 -60.2266 93 -54.8046 94 -54.6735 95 -54.7182 96 -54.6814 97 -56.3487 98 -54.6193 99 -57.0815 100 -57.0762 101 -55.9016 102 -54.4199 103 -54.4476 104 -54.5138 105 -54.4744 106 -54.5571 107 -54.8062 108 -54.7064 109 -54.3418 110 -54.4122 111 -54.5451 112 -54.6428 113 -56.0976 114 -56.3993 115 -54.8078 116 -54.6290 117 -54.7108 118 -55.1272 119 -55.0034 120 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-0.112260 0.183380 0.155642 11.57773 1.61556 9.78804 0.095031 -0.190602 0.043757 6.11782 1.63023 4.48784 0.460546 -0.064670 0.339825 7.11870 3.51357 4.51069 0.111006 -0.134894 -0.002977 7.71260 2.13630 2.97811 0.199392 -0.083016 0.303303 9.30018 4.75012 2.82850 -0.179589 0.250272 -0.513355 8.87013 5.20008 4.84218 -0.216498 -0.082040 -0.318523 11.37033 0.24152 5.79097 -1.351154 -0.442356 -0.406413 1.83197 3.19703 0.01088 -0.123057 -0.019367 0.298738 2.16867 2.04428 1.92305 0.087074 0.101309 -0.053866 2.20557 1.09535 -0.01028 0.187221 -0.270519 -0.000214 18.08686 1.63420 2.24350 0.536456 0.397884 -0.785397 16.85690 -0.02426 0.72568 0.395541 0.188151 0.070251 0.66029 -0.46600 1.32057 -0.183035 -0.103394 0.152314 ----------------------------------------------------------------------------------- total drift: 0.050415 0.070875 -0.007464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3550.3347931353 eV energy without entropy= -3550.3966702992 energy(sigma->0) = -3550.35541886 d Force = 0.1871210E+00[-0.102E-01, 0.384E+00] d Energy = 0.1849845E+00 0.214E-02 d Force = 0.3280240E+03[ 0.327E+03, 0.329E+03] d Ewald = 0.3280220E+03 0.198E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2126096E+00 (-0.2035204E+02) number of electron 1802.0000087 magnetization augmentation part 100.6742637 magnetization free energy = -0.355054739577E+04 energy without entropy= -0.355061314951E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.4486165E+00 (-0.5446918E+00) number of electron 1802.0000089 magnetization augmentation part 100.7105379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8369 0.8369 free energy = -0.355099601226E+04 energy without entropy= -0.355106006600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2016579E-01 (-0.1864957E-01) number of electron 1802.0000089 magnetization augmentation part 100.6964514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 1.0675 1.2960 free energy = -0.355097584648E+04 energy without entropy= -0.355104107139E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.7587455E-03 (-0.1473650E-01) number of electron 1802.0000088 magnetization augmentation part 100.6719124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.1559 0.9745 0.5228 free energy = -0.355097508773E+04 energy without entropy= -0.355104251211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2812151E-02 (-0.6595428E-02) number of electron 1802.0000088 magnetization augmentation part 100.6754509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 2.3014 0.8310 0.8310 0.5033 free energy = -0.355097227558E+04 energy without entropy= -0.355103837245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.6062646E-03 (-0.1002957E-02) number of electron 1802.0000088 magnetization augmentation part 100.6763856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 2.3287 1.0159 1.0159 0.7968 0.4992 free energy = -0.355097166931E+04 energy without entropy= -0.355103804595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 7) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2795151E-03 (-0.5149094E-03) number of electron 1802.0000088 magnetization augmentation part 100.6793609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 2.3596 1.0989 1.0989 0.7190 0.7190 0.5055 free energy = -0.355097138980E+04 energy without entropy= -0.355103767881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 8) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.7018549E-04 (-0.1360867E-03) number of electron 1802.0000088 magnetization augmentation part 100.6800439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.4130 0.9847 0.9847 1.1707 1.1707 0.5066 0.5066 free energy = -0.355097131961E+04 energy without entropy= -0.355103812133E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 9) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.4201620E-04 (-0.2300041E-04) number of electron 1802.0000088 magnetization augmentation part 100.6807043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.4653 1.4973 1.0995 1.0995 1.0146 0.8139 0.5100 0.5100 free energy = -0.355097127760E+04 energy without entropy= -0.355103841487E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 10) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.5733062E-05 (-0.1529700E-04) number of electron 1802.0000088 magnetization augmentation part 100.6800883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 2.5191 1.7701 0.9662 0.9662 1.0335 0.9360 0.9360 0.5073 0.5073 free energy = -0.355097127186E+04 energy without entropy= -0.355103888102E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 11) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) : 0.1337581E-04 (-0.4748837E-05) number of electron 1802.0000088 magnetization augmentation part 100.6800807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.5728 1.8891 1.0264 1.0264 1.1436 0.9772 0.8538 0.8538 0.5090 0.5090 free energy = -0.355097125849E+04 energy without entropy= -0.355103918321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 12) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.9947253E-05 (-0.1538126E-05) number of electron 1802.0000088 magnetization augmentation part 100.6800807 magnetization free energy = -0.355097124854E+04 energy without entropy= -0.355103952726E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7603 2 -54.6924 3 -54.7331 4 -54.4622 5 -55.8495 6 -54.5069 7 -56.7449 8 -56.8041 9 -55.3356 10 -53.7612 11 -53.7838 12 -53.7417 13 -53.7446 14 -53.8485 15 -54.1389 16 -54.0073 17 -53.5509 18 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----------------------------------------------------------------------------------- total drift: 0.017132 0.077213 0.018446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3550.9712485414 eV energy without entropy= -3551.0395272590 energy(sigma->0) = -3550.99400811 d Force = 0.6368908E+00[ 0.462E+00, 0.812E+00] d Energy = 0.6364554E+00 0.435E-03 d Force = 0.3461014E+03[ 0.345E+03, 0.347E+03] d Ewald = 0.3461035E+03-0.211E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.636455 1 .order -0.636891 -0.811622 -0.462160 (g-gl).g = 0.498E+01 g.g = 0.465E+01 gl.gl = 0.449E+01 g(Force) = 0.465E+01 g(Stress)= 0.000E+00 ortho =-0.550E-01 gamma = 1.10708 trial = 0.17704 opt step = 0.41117 (harmonic = 0.41117) maximal distance =0.07344750 next E = -3551.277285 (d E = -0.94249) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4530566E+00 (-0.3558565E+02) number of electron 1801.9999926 magnetization augmentation part 100.6678339 magnetization free energy = -0.355051820188E+04 energy without entropy= -0.355058955281E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.7979721E+00 (-0.9657493E+00) number of electron 1801.9999928 magnetization augmentation part 100.7240155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 0.8326 free energy = -0.355131617398E+04 energy without entropy= -0.355138398810E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.3561199E-01 (-0.3033746E-01) number of electron 1801.9999928 magnetization augmentation part 100.7007263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 1.0787 1.3301 free energy = -0.355128056199E+04 energy without entropy= -0.355135130699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.6818704E-03 (-0.2630525E-01) number of electron 1801.9999928 magnetization augmentation part 100.6615736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 2.1376 0.9727 0.5272 free energy = -0.355127988012E+04 energy without entropy= -0.355135208234E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.5023772E-02 (-0.1434209E-01) number of electron 1801.9999928 magnetization augmentation part 100.6677725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.2893 0.8151 0.8151 0.4988 free energy = -0.355127485635E+04 energy without entropy= -0.355134590645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1436057E-02 (-0.2310359E-02) number of electron 1801.9999928 magnetization augmentation part 100.6686372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 2.3281 0.9350 0.9350 0.7258 0.4965 free energy = -0.355127342029E+04 energy without entropy= -0.355134475982E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5917026E-03 (-0.9243564E-03) number of electron 1801.9999928 magnetization augmentation part 100.6729700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.3541 1.0969 1.0969 0.7352 0.5359 0.5359 free energy = -0.355127282859E+04 energy without entropy= -0.355134391316E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1687490E-03 (-0.2882969E-03) number of electron 1801.9999928 magnetization augmentation part 100.6745251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.4194 1.1837 1.1837 0.9521 0.9521 0.4885 0.4885 free energy = -0.355127265984E+04 energy without entropy= -0.355134451416E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 9) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.5668039E-04 (-0.3934798E-04) number of electron 1801.9999928 magnetization augmentation part 100.6757596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.4693 1.4576 1.1178 1.1178 1.0195 0.7908 0.4929 0.4929 free energy = -0.355127260316E+04 energy without entropy= -0.355134509279E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 10) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2310290E-04 (-0.2760131E-04) number of electron 1801.9999928 magnetization augmentation part 100.6750212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 2.5099 1.7595 0.9769 0.9769 1.0115 0.9164 0.9164 0.4912 0.4912 free energy = -0.355127258005E+04 energy without entropy= -0.355134578639E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 11) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2229903E-04 (-0.9771585E-05) number of electron 1801.9999928 magnetization augmentation part 100.6748693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 2.5503 1.8568 1.0154 1.0154 1.0411 0.9760 0.8449 0.8449 0.4920 0.4920 free energy = -0.355127255775E+04 energy without entropy= -0.355134626432E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2163464E-04 (-0.2018522E-05) number of electron 1801.9999928 magnetization augmentation part 100.6749021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 2.5411 2.0459 1.0124 1.0124 1.1142 1.1142 0.9160 0.8530 0.8530 0.4919 0.4919 free energy = -0.355127253612E+04 energy without entropy= -0.355134673227E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 13) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.1330145E-04 (-0.2677917E-05) number of electron 1801.9999928 magnetization augmentation part 100.6749420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 2.5433 2.0392 1.0198 1.0198 1.1050 1.1050 0.9169 0.8504 0.8504 0.4919 0.4919 0.0310 free energy = -0.355127252282E+04 energy without entropy= -0.355134705561E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 14) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4644971E-06 (-0.8654576E-06) number of electron 1801.9999928 magnetization augmentation part 100.6749420 magnetization free energy = -0.355127252235E+04 energy without entropy= -0.355134707832E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7840 2 -54.7153 3 -54.7531 4 -54.4964 5 -55.8701 6 -54.5261 7 -56.7702 8 -56.8197 9 -55.3544 10 -53.7772 11 -53.7946 12 -53.7615 13 -53.7592 14 -53.8606 15 -54.1417 16 -53.9973 17 -53.5517 18 -53.8133 19 -53.8730 20 -54.0677 21 -55.3959 22 -56.2253 23 -54.6928 24 -54.8834 25 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0.158E+02 -.164E+03 0.111E+03 0.273E-01 -.125E+00 0.578E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 17.28784 3.03346 6.20556 0.149396 -0.185888 0.011857 16.95455 4.12186 7.01526 0.342550 0.131195 0.154235 16.30731 5.24227 6.47081 0.069490 -0.001035 -0.046211 17.03386 3.00303 4.84666 -0.179073 0.311684 0.184949 16.61563 4.21616 4.31220 0.187679 -0.224616 0.041614 16.12982 5.27096 5.08659 0.049583 -0.109495 0.277302 17.58817 3.87565 8.34555 0.146060 1.199989 1.698713 18.25619 2.16596 6.93788 0.209452 -0.159014 -0.004536 0.09491 4.46844 2.88698 0.014776 -0.243179 0.186153 1.03262 4.02440 3.82215 -0.460292 -0.301815 0.839240 2.38109 4.09050 3.55022 0.545835 -0.115941 0.130905 0.54911 5.12806 1.77736 0.013928 0.081293 -0.368752 1.90587 5.21165 1.52887 -0.532973 0.346367 -0.562461 2.84262 4.61263 2.34351 0.506549 -0.359671 0.208813 4.28950 4.50204 1.88289 -0.157587 0.085143 -0.075165 4.65883 3.14106 1.20679 0.085796 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3551.2725223539 eV energy without entropy= -3551.3470783153 energy(sigma->0) = -3551.29737434 d Force = 0.3008735E+00[-0.945E-02, 0.611E+00] d Energy = 0.3012738E+00-0.400E-03 d Force = 0.4546554E+03[ 0.453E+03, 0.456E+03] d Ewald = 0.4546608E+03-0.541E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3363821E-01 (-0.2933429E+02) number of electron 1801.9999912 magnetization augmentation part 100.6697058 magnetization free energy = -0.355130616103E+04 energy without entropy= -0.355138347140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6447906E+00 (-0.7893633E+00) number of electron 1801.9999915 magnetization augmentation part 100.7174365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 0.8424 free energy = -0.355195095160E+04 energy without entropy= -0.355202603812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.3255817E-01 (-0.2590003E-01) number of electron 1801.9999914 magnetization augmentation part 100.6989535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 1.0494 1.3937 free energy = -0.355191839343E+04 energy without entropy= -0.355199463558E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2070749E-02 (-0.2152578E-01) number of electron 1801.9999916 magnetization augmentation part 100.6653047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.1402 0.9692 0.5430 free energy = -0.355191632268E+04 energy without entropy= -0.355199527422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.4223568E-02 (-0.1236290E-01) number of electron 1801.9999915 magnetization augmentation part 100.6741294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 2.2873 0.8063 0.8063 0.5133 free energy = -0.355191209911E+04 energy without entropy= -0.355199081968E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 6) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1347256E-02 (-0.1627445E-02) number of electron 1801.9999915 magnetization augmentation part 100.6737461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.3313 0.9261 0.9261 0.6818 0.5123 free energy = -0.355191075186E+04 energy without entropy= -0.355198883693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 7) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.5476188E-03 (-0.8798624E-03) number of electron 1801.9999915 magnetization augmentation part 100.6768731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 2.3517 1.1094 1.1094 0.7551 0.5087 0.5087 free energy = -0.355191020424E+04 energy without entropy= -0.355198899151E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 8) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.2691242E-03 (-0.2367381E-03) number of electron 1801.9999915 magnetization augmentation part 100.6781742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 2.4219 1.1983 1.1983 0.9524 0.9524 0.4830 0.4830 free energy = -0.355190993511E+04 energy without entropy= -0.355198903860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 9) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.1453258E-03 (-0.4060874E-04) number of electron 1801.9999915 magnetization augmentation part 100.6790508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.4695 1.4849 1.1249 1.1249 1.0323 0.7989 0.4873 0.4873 free energy = -0.355190978979E+04 energy without entropy= -0.355198949496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 10) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) : 0.7743451E-04 (-0.3577072E-04) number of electron 1801.9999915 magnetization augmentation part 100.6785222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 2.5093 1.7615 1.0211 1.0211 1.0888 0.9272 0.9272 0.4859 0.4859 free energy = -0.355190971235E+04 energy without entropy= -0.355198980388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 11) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2800707E-04 (-0.2030269E-04) number of electron 1801.9999915 magnetization augmentation part 100.6783684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.5428 1.8311 1.0578 1.0578 1.1912 0.8883 0.8270 0.8270 0.4862 0.4862 free energy = -0.355190968435E+04 energy without entropy= -0.355198985744E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 12) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1341055E-04 (-0.3695261E-05) number of electron 1801.9999915 magnetization augmentation part 100.6784903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 2.4907 2.4907 1.6653 0.9999 0.9999 1.1206 0.9165 0.9165 0.9051 0.4863 0.4863 free energy = -0.355190967094E+04 energy without entropy= -0.355198991689E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 13) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9762982E-05 (-0.1162276E-05) number of electron 1801.9999915 magnetization augmentation part 100.6784903 magnetization free energy = -0.355190966117E+04 energy without entropy= -0.355198997990E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7759 2 -54.6929 3 -54.7424 4 -54.5034 5 -55.8741 6 -54.5317 7 -56.8342 8 -56.8063 9 -55.4180 10 -53.8162 11 -53.8358 12 -53.8170 13 -53.8087 14 -53.9222 15 -54.1647 16 -54.0033 17 -53.5632 18 -53.8194 19 -53.8792 20 -54.0675 21 -55.3911 22 -56.2076 23 -54.6810 24 -54.8722 25 -54.7020 26 -54.9342 27 -54.9136 28 -53.3217 29 -53.2122 30 -57.1113 31 -57.2977 32 -55.5023 33 -54.2013 34 -54.3654 35 -54.1907 36 -54.3407 37 -54.9372 38 -56.3932 39 -54.8839 40 -54.3618 41 -54.1298 42 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0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.011 13.308 0.000 0.000 0.001 -0.002 -0.001 -0.002 13.308 17.690 0.000 0.000 0.001 -0.002 -0.001 -0.003 0.000 0.000 -4.161 -0.001 0.002 8.140 0.001 -0.003 0.000 0.000 -0.001 -4.168 -0.002 0.001 8.151 0.003 0.001 0.001 0.002 -0.002 -4.160 -0.003 0.003 8.140 -0.002 -0.002 8.140 0.001 -0.003 -18.050 0.000 0.002 -0.001 -0.001 0.001 8.151 0.003 0.000 -18.067 -0.004 -0.002 -0.003 -0.003 0.003 8.140 0.002 -0.004 -18.054 total augmentation occupancy for first ion, spin component: 1 8.409 -3.784 0.256 -0.079 0.058 0.039 -0.007 0.013 -3.784 1.779 -0.152 0.039 -0.048 -0.020 0.002 -0.008 0.256 -0.152 1.630 0.123 -0.209 0.138 0.017 -0.033 -0.079 0.039 0.123 1.873 0.114 0.017 0.179 0.020 0.058 -0.048 -0.209 0.114 1.392 -0.033 0.020 0.108 0.039 -0.020 0.138 0.017 -0.033 0.013 0.002 -0.004 -0.007 0.002 0.017 0.179 0.020 0.002 0.019 0.003 0.013 -0.008 -0.033 0.020 0.108 -0.004 0.003 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 22551.75955 -9369.14176 4610.78104 -2063.00709 934.51736 436.02468 Hartree 50211.19830 16019.47745 32786.90617 -132.52973 673.73570 -125.01659 E(xc) -7457.69221 -7441.99568 -7456.62505 -11.20916 -0.06575 4.03373 Local -95428.01734-29056.57420-60064.98238 1991.12146 -1645.88089 -249.98353 n-local -3894.43730 -3914.92979 -3922.16937 7.38163 9.29392 2.08645 augment 804.95653 807.62970 810.38652 2.15465 1.18795 1.09427 Kinetic 30865.55984 30613.74021 30928.52563 209.61424 39.59259 -75.21879 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 25.6987594 30.5773129 65.1939589 3.5259997 12.3808762 -6.9797843 in kB 6.7105109 7.9844084 17.0235755 0.9207160 3.2329189 -1.8225751 external PRESSURE = 10.5728316 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.070477 8.83281 13.63683 9.76311 0.045226 -0.067890 -0.089547 6.65064 11.65425 12.89616 0.012229 -0.054850 0.059993 4.55691 11.82647 11.55639 0.111664 0.064771 0.011581 4.46740 17.55931 8.89593 -0.172014 -0.172124 0.030135 4.96064 15.24669 8.05102 -0.017251 0.020082 0.064570 2.69278 13.53201 11.30149 -0.106537 -0.013348 -0.134560 11.31403 12.14113 11.97636 0.009689 0.008390 -0.052910 10.64573 13.26573 10.78319 0.010207 0.076341 -0.080776 10.36296 11.50504 10.61706 0.061738 0.019332 -0.083174 8.37910 13.60751 13.78148 0.042705 -0.009141 -0.030133 9.22787 14.55819 12.53913 0.006527 0.001720 -0.073544 10.16000 13.65330 13.73595 0.028743 -0.059158 -0.068702 2.64029 1.72271 15.84554 -0.028400 -0.042887 -0.342439 3.17099 1.09816 13.43541 0.151736 -0.211726 -0.082712 17.83321 17.14676 13.23005 -0.015569 -0.106982 0.228136 17.45198 -0.68766 15.64686 0.378817 0.425528 -0.300742 14.23761 3.48673 1.38303 0.158724 0.207544 0.028537 16.01895 1.86347 1.65178 -0.134224 0.098174 -0.127087 0.26833 4.29583 17.55947 0.270467 -0.180896 0.035772 16.76848 5.83120 17.18711 0.279913 0.124599 -0.257335 0.73777 2.41190 8.88085 -0.079469 0.005776 0.112700 14.53839 5.48253 18.22186 0.229745 0.080031 0.086509 17.63318 4.58984 9.36392 0.076763 0.818122 1.011252 0.71738 1.30764 6.51984 0.177619 -0.034075 -0.114331 17.00595 4.47904 3.02856 -0.021907 -0.046799 0.062881 5.87346 17.58068 -0.10744 0.007611 -0.233170 -0.006826 2.30592 12.16789 17.19775 0.109966 0.428871 -0.057930 1.51473 16.36223 15.47902 0.214566 -0.449436 0.503244 14.78385 11.72494 7.58862 -0.050752 0.131365 0.155589 13.67488 16.13209 8.65037 -0.050617 0.062665 0.174862 14.92860 16.60502 3.44731 0.073107 -0.128222 0.044944 12.04709 7.32564 6.10809 -0.097177 -0.423876 -0.371568 6.20851 9.95723 6.19815 -0.313721 -0.164259 0.071385 10.15026 12.36631 6.69677 0.183712 0.083875 0.120011 3.44522 3.42496 8.16130 -0.274198 0.143814 -0.310564 7.06557 1.14293 10.01492 -0.079252 0.037065 -0.037724 4.74502 2.60909 14.34873 -0.071844 -0.058379 -0.217000 13.46793 1.44831 13.33538 0.120094 0.178143 -0.253734 0.09380 -0.14123 17.50639 0.083876 -0.031690 -0.148241 17.76430 5.22209 13.98412 -0.101933 -0.177096 -0.035578 8.94032 1.60868 0.01639 0.195923 0.089951 -0.190904 11.98812 4.44731 16.39846 0.171170 0.453001 -0.149107 14.75434 -0.48791 17.34882 -0.150448 0.098463 -0.016159 18.22966 8.96811 16.21948 0.076312 0.110769 0.158162 13.38667 5.43424 14.16530 0.060364 0.192367 -0.099233 16.53278 7.27846 11.29897 0.167312 0.179301 -0.269924 17.64407 17.74884 4.28629 -0.025246 0.237426 -0.254790 18.15243 15.74053 8.45884 0.029829 -0.040797 0.130023 2.81710 12.55622 5.47393 -0.060557 -0.042744 0.014471 12.94470 9.39571 2.22293 -0.041443 -0.122297 -0.042882 11.97069 14.50273 5.80362 0.158422 0.243195 0.456176 10.12554 14.35432 1.53415 -0.028639 -0.126373 -0.094815 11.15692 4.44899 10.13100 -0.891907 0.030472 0.455152 6.70631 5.35396 10.70013 0.057556 0.044758 0.073253 9.32057 7.46586 14.98872 -0.012200 0.091929 0.129689 4.33044 13.02488 9.23694 0.070222 -0.039049 0.036487 3.07306 0.88403 11.02142 -0.238535 -0.370605 0.031180 1.07181 15.43278 12.88005 0.082708 0.001584 -0.321946 1.37508 14.17094 16.32247 0.128377 -0.023652 0.052632 18.27728 2.65432 8.25548 0.240576 0.259457 0.128215 7.99199 11.51853 6.30068 0.132879 0.197780 0.107648 14.24352 13.83201 8.56368 -0.061705 -0.084019 0.082899 0.43785 3.63869 15.43541 -0.515547 -0.197222 -0.285796 5.20230 1.95763 8.76083 -0.111676 0.158480 -0.046804 14.67194 6.27350 12.36061 0.066694 0.088048 0.062559 10.03413 3.29598 17.06175 -0.037244 0.024261 0.028496 10.81927 14.81743 3.74630 -0.215775 -0.063980 -0.152813 17.61868 17.02657 6.56569 0.105809 0.110853 -0.155435 1.79154 17.55307 12.11334 -0.011907 0.202810 0.054752 8.77673 4.43774 10.10077 0.178670 0.064928 -0.141834 12.20675 13.02058 14.66884 0.101490 0.020475 0.006441 13.61015 13.02375 16.34502 0.063986 0.004945 0.030857 13.61226 14.66389 14.93699 -0.045774 0.004014 0.049175 15.09830 10.19231 13.81525 -0.002582 -0.056410 0.011251 13.91934 10.63743 15.59871 0.000793 0.084965 0.031208 12.98015 10.68878 13.66126 -0.035109 0.089680 0.021694 2.96285 16.78109 3.51489 0.101967 -0.078208 0.186303 3.76833 14.78821 3.37285 0.018297 0.131727 0.050049 2.96355 15.61307 5.33467 0.317617 -0.098274 -0.112132 6.17347 16.26775 2.57022 0.011264 -0.171705 -0.125373 4.91101 -0.34205 3.14207 0.134699 0.061702 0.028239 6.85942 17.64080 4.09090 0.076430 -0.029206 -0.103708 4.13182 8.50943 18.08008 -0.041642 0.001818 -0.020416 6.03735 7.75807 0.53605 0.003392 0.030602 -0.129727 6.03209 9.23055 -1.03206 -0.187340 -0.140877 0.056884 4.51141 8.69433 15.13959 -0.061180 0.038400 -0.055069 6.66968 8.35443 15.04775 0.001094 0.044971 -0.097501 5.31058 6.90979 14.15256 0.029752 0.055448 0.030039 13.86478 3.64384 6.60618 -0.024029 0.075776 0.122124 12.17002 2.29482 6.67418 0.147624 -0.181254 0.135160 12.25287 4.01101 7.99690 -0.167193 0.050945 0.115653 12.17437 0.29610 8.16628 0.118190 -0.049798 0.157356 13.28702 0.27333 10.03206 -0.081627 0.018574 0.175958 11.59272 1.60567 9.80699 -0.053605 -0.120360 0.114244 6.15756 1.62193 4.49285 -0.175328 -0.432019 0.221033 7.11590 3.51656 4.56733 0.321264 -0.513780 -0.368532 7.74026 2.16771 2.99254 0.066041 -0.083456 0.446689 9.34250 4.85245 2.79401 -0.279426 0.107632 0.326067 8.84000 5.27997 4.81127 -0.330403 0.498504 -0.155083 11.31562 0.15338 5.84798 0.186061 0.462959 -0.237659 1.86388 3.14221 0.01982 -0.470037 -0.395661 0.255237 2.16390 1.99034 1.93674 -0.252162 -0.037903 -1.047300 2.22074 1.01899 -0.02242 -0.321307 0.187249 0.299792 18.11828 1.63408 2.21155 0.012842 0.137934 0.966318 16.82183 -0.01994 0.75240 -0.069253 -0.212929 0.482867 0.64191 -0.50091 1.34629 -0.240087 -0.259362 0.141170 ----------------------------------------------------------------------------------- total drift: 0.050383 0.024721 0.033498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3551.9096611736 eV energy without entropy= -3551.9899799019 energy(sigma->0) = -3551.93643408 d Force = 0.6341918E+00[ 0.288E+00, 0.981E+00] d Energy = 0.6371388E+00-0.295E-02 d Force = 0.3940040E+03[ 0.392E+03, 0.396E+03] d Ewald = 0.3940139E+03-0.989E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.637139 1 .order -0.634192 -0.980842 -0.287542 (g-gl).g = 0.420E+01 g.g = 0.442E+01 gl.gl = 0.465E+01 g(Force) = 0.442E+01 g(Stress)= 0.000E+00 ortho =-0.404E-01 gamma = 0.90513 trial = 0.22386 opt step = 0.31351 (harmonic = 0.31671) maximal distance =0.05400189 next E = -3551.967422 (d E = -0.69490) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3811574E-01 (-0.4708655E+01) number of electron 1801.9999937 magnetization augmentation part 100.6769712 magnetization free energy = -0.355187155520E+04 energy without entropy= -0.355195244941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) :-0.1014474E+00 (-0.1247090E+00) number of electron 1801.9999938 magnetization augmentation part 100.6891712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 0.8397 free energy = -0.355197300260E+04 energy without entropy= -0.355205287697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.5038168E-02 (-0.4945434E-02) number of electron 1801.9999938 magnetization augmentation part 100.6872497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 1.1097 1.1097 free energy = -0.355196796444E+04 energy without entropy= -0.355204861362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.3866322E-03 (-0.4114634E-02) number of electron 1801.9999939 magnetization augmentation part 100.6770029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.1337 0.9819 0.4956 free energy = -0.355196757780E+04 energy without entropy= -0.355204769599E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 5) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1047944E-02 (-0.2423134E-02) number of electron 1801.9999938 magnetization augmentation part 100.6800836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 2.3096 0.8524 0.8524 0.4791 free energy = -0.355196652986E+04 energy without entropy= -0.355204672721E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 6) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.7425126E-04 (-0.1980382E-03) number of electron 1801.9999938 magnetization augmentation part 100.6805652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.3423 1.1013 1.1013 0.8401 0.4786 free energy = -0.355196645561E+04 energy without entropy= -0.355204636413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5409223E-04 (-0.1244981E-03) number of electron 1801.9999938 magnetization augmentation part 100.6809032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 2.3864 0.4788 1.0695 1.0695 0.9064 0.9064 free energy = -0.355196640152E+04 energy without entropy= -0.355204622259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.9311916E-05 (-0.1420307E-04) number of electron 1801.9999938 magnetization augmentation part 100.6814225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 2.4152 1.0688 1.0688 1.1920 1.1920 0.4795 0.7463 free energy = -0.355196639221E+04 energy without entropy= -0.355204617555E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 9) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.8857023E-06 (-0.7086867E-05) number of electron 1801.9999938 magnetization augmentation part 100.6814225 magnetization free energy = -0.355196639132E+04 energy without entropy= -0.355204619276E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7663 2 -54.6767 3 -54.7320 4 -54.4989 5 -55.8676 6 -54.5271 7 -56.8610 8 -56.7950 9 -55.4300 10 -53.8212 11 -53.8415 12 -53.8271 13 -53.8190 14 -53.9349 15 -54.1684 16 -54.0018 17 -53.5643 18 -53.8187 19 -53.8786 20 -54.0648 21 -55.3864 22 -56.1996 23 -54.6757 24 -54.8673 25 -54.6974 26 -54.9286 27 -54.9062 28 -53.3277 29 -53.2196 30 -57.1088 31 -57.2988 32 -55.4993 33 -54.1981 34 -54.3630 35 -54.1942 36 -54.3431 37 -54.9382 38 -56.3930 39 -54.8841 40 -54.3587 41 -54.1253 42 -54.3032 43 -54.1227 44 -55.4128 45 -60.5905 46 -60.5880 47 -54.7488 48 -54.6758 49 -54.7158 50 -54.5450 51 -56.0893 52 -54.4304 53 -57.0668 54 -56.9903 55 -55.4769 56 -53.6773 57 -53.8639 58 -53.9510 59 -53.7284 60 -54.0823 61 -54.3766 62 -54.4448 63 -54.3593 64 -54.3575 65 -54.3090 66 -54.3967 67 -55.7413 68 -56.2406 69 -54.6219 70 -54.7604 71 -54.8436 72 -55.0096 73 -54.7584 74 -53.2656 75 -53.4845 76 -57.2365 77 -57.1020 78 -55.4470 79 -54.1915 80 -54.2784 81 -53.9721 82 -53.9346 83 -54.7099 84 -55.8844 85 -54.7483 86 -54.2725 87 -54.1399 88 -54.2872 89 -54.1151 90 -55.4747 91 -60.1335 92 -60.2260 93 -54.7997 94 -54.6686 95 -54.7215 96 -54.6868 97 -56.3272 98 -54.6142 99 -57.1562 100 -57.0705 101 -55.8666 102 -54.3913 103 -54.4193 104 -54.4964 105 -54.4546 106 -54.5280 107 -54.7762 108 -54.6846 109 -54.3242 110 -54.3967 111 -54.5109 112 -54.6082 113 -56.0755 114 -56.4254 115 -54.8025 116 -54.6181 117 -54.7435 118 -55.2140 119 -55.0073 120 -53.6635 121 -53.8087 122 -57.4583 123 -56.6093 124 -55.9992 125 -54.6001 126 -54.6741 127 -54.9360 128 -54.8758 129 -55.4843 130 -56.5904 131 -55.0755 132 -54.5398 133 -54.4886 134 -54.3268 135 -54.2241 136 -55.7328 137 -60.3820 138 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2.78999 -0.292508 0.110768 0.382463 8.83513 5.29148 4.80659 -0.346580 0.571927 -0.131900 11.30677 0.14191 5.85455 0.562682 0.656373 -0.191018 1.86684 3.13384 0.02204 -0.481193 -0.395233 0.211184 2.16225 1.98325 1.93531 -0.210920 -0.060526 -1.018121 2.22186 1.00959 -0.02299 -0.325882 0.165198 0.278268 18.12296 1.63475 2.20837 -0.058171 0.099054 1.234220 16.81757 -0.01959 0.75698 -0.149374 -0.266630 0.532478 0.63871 -0.50605 1.35011 -0.229235 -0.288042 0.139231 ----------------------------------------------------------------------------------- total drift: 0.064759 0.041644 -0.001432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3551.9663913194 eV energy without entropy= -3552.0461927650 energy(sigma->0) = -3551.99299180 d Force = 0.5658478E-01[-0.197E-02, 0.115E+00] d Energy = 0.5673015E-01-0.145E-03 d Force = 0.1566499E+03[ 0.156E+03, 0.157E+03] d Ewald = 0.1566506E+03-0.710E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1456347E+00 (-0.1951975E+02) number of electron 1801.9999932 magnetization augmentation part 100.6697371 magnetization free energy = -0.355211202694E+04 energy without entropy= -0.355219521224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.4234139E+00 (-0.5262097E+00) number of electron 1801.9999934 magnetization augmentation part 100.7010521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8524 0.8524 free energy = -0.355253544082E+04 energy without entropy= -0.355261568583E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2162582E-01 (-0.1990869E-01) number of electron 1801.9999933 magnetization augmentation part 100.6885097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 1.1510 free energy = -0.355251381500E+04 energy without entropy= -0.355259581692E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2417614E-03 (-0.1863829E-01) number of electron 1801.9999934 magnetization augmentation part 100.6707631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 2.1333 0.9802 0.5349 free energy = -0.355251357323E+04 energy without entropy= -0.355259594466E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 5) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.4734330E-02 (-0.5842773E-02) number of electron 1801.9999934 magnetization augmentation part 100.6697667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 2.3071 0.8557 0.8557 0.5601 free energy = -0.355250883890E+04 energy without entropy= -0.355258906161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 6) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.3697205E-03 (-0.8541521E-03) number of electron 1801.9999934 magnetization augmentation part 100.6722212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 2.3360 1.0307 1.0307 0.7515 0.5537 free energy = -0.355250846918E+04 energy without entropy= -0.355258918153E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 7) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1937887E-03 (-0.4843045E-03) number of electron 1801.9999934 magnetization augmentation part 100.6735657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 2.3628 1.0891 1.0891 0.5515 0.7108 0.7108 free energy = -0.355250827539E+04 energy without entropy= -0.355258857690E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 8) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.5597094E-04 (-0.9676654E-04) number of electron 1801.9999934 magnetization augmentation part 100.6748109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.4243 0.9996 0.9996 1.1836 1.1836 0.5241 0.5241 free energy = -0.355250821942E+04 energy without entropy= -0.355258883148E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1582998E-04 (-0.3162234E-04) number of electron 1801.9999934 magnetization augmentation part 100.6749828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 2.4822 1.6008 1.0517 1.0517 1.0566 0.7490 0.5653 0.5033 free energy = -0.355250820359E+04 energy without entropy= -0.355258886524E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.7996030E-05 (-0.1638728E-04) number of electron 1801.9999934 magnetization augmentation part 100.6747705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 2.5218 1.7543 0.9179 0.9179 0.9924 0.8686 0.8686 0.5568 0.5062 free energy = -0.355250821159E+04 energy without entropy= -0.355258883949E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 11) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.3559107E-05 (-0.2445087E-05) number of electron 1801.9999934 magnetization augmentation part 100.6747705 magnetization free energy = -0.355250821515E+04 energy without entropy= -0.355258890375E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8184 2 -54.7370 3 -54.7767 4 -54.5416 5 -55.9102 6 -54.5761 7 -56.8280 8 -56.8404 9 -55.4703 10 -53.8475 11 -53.8654 12 -53.8572 13 -53.8455 14 -53.9749 15 -54.1907 16 -54.0190 17 -53.5826 18 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----------------------------------------------------------------------------------- total drift: 0.033128 0.034842 -0.020140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3552.5082151489 eV energy without entropy= -3552.5889037517 energy(sigma->0) = -3552.53511135 d Force = 0.5440119E+00[ 0.304E+00, 0.784E+00] d Energy = 0.5418238E+00 0.219E-02 d Force = 0.3176586E+03[ 0.316E+03, 0.319E+03] d Ewald = 0.3176568E+03 0.181E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.541824 1 .order -0.544012 -0.784238 -0.303786 (g-gl).g = 0.311E+01 g.g = 0.326E+01 gl.gl = 0.442E+01 g(Force) = 0.326E+01 g(Stress)= 0.000E+00 ortho =-0.220E-01 gamma = 0.70309 trial = 0.24179 opt step = 0.40195 (harmonic = 0.39468) maximal distance =0.05692006 next E = -3552.608190 (d E = -0.64180) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7410503E-01 (-0.8564326E+01) number of electron 1801.9999955 magnetization augmentation part 100.6669436 magnetization free energy = -0.355243410656E+04 energy without entropy= -0.355251686162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1840125E+00 (-0.2277468E+00) number of electron 1801.9999956 magnetization augmentation part 100.6853646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 0.8572 free energy = -0.355261811901E+04 energy without entropy= -0.355269864093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.9053418E-02 (-0.8493447E-02) number of electron 1801.9999956 magnetization augmentation part 100.6791956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 1.1332 free energy = -0.355260906559E+04 energy without entropy= -0.355269158039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.2062319E-03 (-0.8919340E-02) number of electron 1801.9999956 magnetization augmentation part 100.6695778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 2.1298 0.9868 0.5015 free energy = -0.355260927183E+04 energy without entropy= -0.355269114973E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2535786E-02 (-0.3600611E-02) number of electron 1801.9999956 magnetization augmentation part 100.6686816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.3035 0.8433 0.8433 0.5106 free energy = -0.355260673604E+04 energy without entropy= -0.355268800171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 6) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.7764563E-04 (-0.4186488E-03) number of electron 1801.9999956 magnetization augmentation part 100.6704702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 2.3330 0.9889 0.9889 0.5000 0.7339 free energy = -0.355260665839E+04 energy without entropy= -0.355268816846E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 7) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.1252645E-03 (-0.2093805E-03) number of electron 1801.9999956 magnetization augmentation part 100.6708478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 2.3582 1.1003 1.1003 0.6814 0.6814 0.4986 free energy = -0.355260653313E+04 energy without entropy= -0.355268782277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.1820938E-04 (-0.3583820E-04) number of electron 1801.9999956 magnetization augmentation part 100.6716925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 2.4319 0.9998 0.9998 1.2051 1.2051 0.5059 0.5059 free energy = -0.355260651492E+04 energy without entropy= -0.355268796003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 9) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3587920E-06 (-0.9676468E-05) number of electron 1801.9999956 magnetization augmentation part 100.6716925 magnetization free energy = -0.355260651456E+04 energy without entropy= -0.355268801095E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8515 2 -54.7746 3 -54.8050 4 -54.5686 5 -55.9368 6 -54.6072 7 -56.8110 8 -56.8679 9 -55.4941 10 -53.8632 11 -53.8797 12 -53.8752 13 -53.8617 14 -53.9989 15 -54.2054 16 -54.0304 17 -53.5951 18 -53.8460 19 -53.9099 20 -54.0945 21 -55.3996 22 -56.1475 23 -54.6183 24 -54.8164 25 -54.6525 26 -54.8587 27 -54.8350 28 -53.3688 29 -53.2600 30 -57.1174 31 -57.2678 32 -55.4573 33 -54.1745 34 -54.3343 35 -54.1776 36 -54.3236 37 -54.9117 38 -56.3572 39 -54.8562 40 -54.3304 41 -54.0937 42 -54.2773 43 -54.0968 44 -55.3831 45 -60.5674 46 -60.5673 47 -54.7521 48 -54.6666 49 -54.7037 50 -54.5383 51 -56.0841 52 -54.4208 53 -57.0594 54 -56.9511 55 -55.4456 56 -53.6725 57 -53.8637 58 -53.9597 59 -53.7407 60 -54.0915 61 -54.3922 62 -54.4333 63 -54.3536 64 -54.3512 65 -54.3099 66 -54.3924 67 -55.7506 68 -56.2789 69 -54.6552 70 -54.7910 71 -54.8731 72 -55.0477 73 -54.8066 74 -53.2969 75 -53.5117 76 -57.2337 77 -57.1181 78 -55.4613 79 -54.1987 80 -54.2771 81 -53.9897 82 -53.9379 83 -54.7157 84 -55.8625 85 -54.7492 86 -54.2754 87 -54.1440 88 -54.2855 89 -54.1292 90 -55.4859 91 -60.1029 92 -60.2326 93 -54.8223 94 -54.6871 95 -54.7398 96 -54.7043 97 -56.3631 98 -54.6215 99 -57.1402 100 -57.1021 101 -55.8934 102 -54.4128 103 -54.4337 104 -54.5177 105 -54.4684 106 -54.5364 107 -54.7686 108 -54.6773 109 -54.3220 110 -54.3895 111 -54.4966 112 -54.6008 113 -56.0537 114 -56.4035 115 -54.7709 116 -54.5829 117 -54.7240 118 -55.1858 119 -54.9647 120 -53.6609 121 -53.8067 122 -57.4564 123 -56.6619 124 -56.0334 125 -54.6345 126 -54.7028 127 -54.9597 128 -54.8841 129 -55.4994 130 -56.5886 131 -55.0855 132 -54.5483 133 -54.4974 134 -54.3343 135 -54.2399 136 -55.7419 137 -60.3893 138 -60.4897 139 -55.2740 140 -54.8152 141 -54.5990 142 -55.0445 143 -56.4380 144 -54.6158 145 -57.1470 146 -57.4933 147 -55.7783 148 -54.2830 149 -54.1602 150 -54.0431 151 -54.0697 152 -54.2970 153 -54.4624 154 -54.1820 155 -54.0861 156 -54.1586 157 -54.0302 158 -54.1154 159 -55.6285 160 -56.2443 161 -54.8881 162 -54.8868 163 -54.8703 164 -55.0291 165 -54.8272 166 -53.5719 167 -53.4770 168 -57.1061 169 -57.0542 170 -55.2451 171 -53.9911 172 -53.9632 173 -53.9838 174 -53.9243 175 -54.4546 176 -55.8175 177 -54.5573 178 -54.2367 179 -54.0964 180 -54.0396 181 -53.9099 182 -55.3063 183 -60.1103 184 -60.2305 185 -54.7774 186 -54.6472 187 -54.6239 188 -54.5659 189 -55.9673 190 -54.5665 191 -56.8936 192 -56.9492 193 -55.5384 194 -54.1210 195 -54.1262 196 -54.2791 197 -54.1805 198 -54.3089 199 -54.4572 200 -54.5860 201 -54.4806 202 -54.6675 203 -54.4070 204 -54.5635 205 -56.1036 206 -56.5016 207 -54.7722 208 -54.7790 209 -55.1941 210 -55.3633 211 -54.8374 212 -53.2978 213 -53.4357 214 -57.6027 215 -57.0605 216 -55.5898 217 -54.0139 218 -56.0683 219 -54.3626 220 -54.3452 221 -55.0246 222 -55.4032 223 -54.7241 224 -54.4408 225 -54.3629 226 -54.1309 227 -53.9190 228 -55.5239 229 -57.7946 230 -60.0430 231 -55.0151 232 -54.6583 233 -54.4209 234 -54.8029 235 -55.9710 236 -54.3812 237 -57.0294 238 -57.2273 239 -55.3690 240 -53.8506 241 -53.8210 242 -53.9329 243 -53.8817 244 -53.8750 245 -54.1642 246 -54.2051 247 -54.0918 248 -54.1670 249 -54.0898 250 -54.1884 251 -55.5003 252 -56.1820 253 -54.7652 254 -54.7973 255 -54.9561 256 -55.2097 257 -55.1062 258 -53.3651 259 -53.4677 260 -57.5306 261 -57.5191 262 -56.2761 263 -54.9310 264 -55.2399 265 -54.7768 266 -55.3453 267 -55.7225 268 -56.4457 269 -54.5763 270 -53.8810 271 -53.9086 272 -54.2697 273 -54.0751 274 -54.2178 275 -57.4129 276 -59.6907 277 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0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.015 13.314 0.000 0.000 0.001 -0.001 -0.001 -0.003 13.314 17.698 0.000 0.001 0.001 -0.002 -0.002 -0.004 0.000 0.000 -4.165 -0.001 0.002 8.149 0.000 -0.002 0.000 0.001 -0.001 -4.172 -0.002 0.000 8.160 0.003 0.001 0.001 0.002 -0.002 -4.165 -0.002 0.003 8.149 -0.001 -0.002 8.149 0.000 -0.002 -18.068 0.001 0.002 -0.001 -0.002 0.000 8.160 0.003 0.001 -18.085 -0.005 -0.003 -0.004 -0.002 0.003 8.149 0.002 -0.005 -18.072 total augmentation occupancy for first ion, spin component: 1 8.353 -3.752 0.251 -0.066 0.075 0.038 -0.005 0.015 -3.752 1.762 -0.149 0.033 -0.057 -0.020 0.001 -0.010 0.251 -0.149 1.626 0.119 -0.210 0.137 0.016 -0.034 -0.066 0.033 0.119 1.859 0.117 0.016 0.177 0.021 0.075 -0.057 -0.210 0.117 1.392 -0.034 0.021 0.108 0.038 -0.020 0.137 0.016 -0.034 0.013 0.002 -0.004 -0.005 0.001 0.016 0.177 0.021 0.002 0.018 0.003 0.015 -0.010 -0.034 0.021 0.108 -0.004 0.003 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 22057.45483 -9593.47026 4646.11926 -2159.05582 1047.77267 486.21025 Hartree 49716.54643 15825.84476 32790.68924 -194.34590 760.68257 -73.22768 E(xc) -7456.98709 -7441.46047 -7455.85352 -11.35202 0.13040 4.00837 Local -94439.39789-28643.49999-60100.39163 2145.89923 -1845.93603 -352.80360 n-local -3893.62618 -3913.65034 -3921.22204 7.48045 9.68747 2.53850 augment 804.78020 807.90662 810.54204 2.05305 1.05495 1.09270 Kinetic 30860.20730 30612.98797 30920.97898 211.89325 35.47815 -76.06201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 21.3489739 27.0296597 63.2336971 2.5722473 8.8701690 -8.2434772 in kB 5.5746863 7.0580382 16.5117081 0.6716703 2.3161961 -2.1525531 external PRESSURE = 9.7148109 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.021341 0.034705 8.83110 13.62579 9.74551 0.032294 -0.072585 -0.084859 6.65564 11.66141 12.89879 0.011542 -0.033055 0.007651 4.56027 11.82701 11.55881 0.077084 0.057365 0.027623 4.46645 17.54095 8.86506 -0.093101 -0.017962 -0.062599 4.96042 15.22795 8.03725 0.017943 0.008837 0.014375 2.67413 13.53502 11.28990 -0.083517 -0.080863 -0.160182 11.31848 12.14553 11.96525 0.021372 0.005083 -0.058302 10.64880 13.27516 10.77466 -0.003324 0.016022 -0.041795 10.36767 11.51308 10.60152 0.068977 0.035628 -0.059783 8.38416 13.60645 13.77365 0.075221 -0.014278 -0.056278 9.22770 14.56025 12.52714 0.011808 -0.058338 -0.046761 10.16665 13.65785 13.72362 -0.004117 -0.063289 -0.092781 2.65975 1.72166 15.80998 0.010375 -0.061170 -0.370815 3.18992 1.09313 13.38539 -0.303529 -0.396118 0.203603 17.83025 17.12572 13.22511 0.025970 -0.023008 0.258872 17.43685 -0.61529 15.63272 0.459864 0.392135 -0.434928 14.26126 3.47756 1.39146 0.097654 0.218702 0.057362 16.04859 1.86323 1.68038 -0.234192 0.180677 -0.189721 0.29474 4.26622 17.57082 -0.021366 -0.227762 0.073291 16.77919 5.80711 17.17579 0.277519 0.033055 -0.211130 0.79574 2.45492 8.88629 -0.074478 0.041162 0.216137 14.56055 5.46708 18.22079 0.012265 0.246244 0.070360 17.67062 4.62720 9.39292 -0.020308 -0.796966 -1.260372 0.74175 1.31076 6.55702 -0.118679 0.264935 0.069307 17.01186 4.47214 3.05115 0.013200 -0.068613 0.121336 5.86692 17.58739 -0.11189 0.013327 0.046451 0.050313 2.33415 12.17517 17.16886 0.052640 -0.970294 0.014125 1.50933 16.35638 15.48314 -0.410338 1.010875 -0.912498 14.79641 11.72375 7.60503 -0.040624 0.227557 0.053376 13.65407 16.13849 8.66223 0.511782 -1.043093 -0.536903 14.93466 16.60010 3.45570 -0.076130 0.334330 -0.014617 12.05390 7.32002 6.13291 -0.281139 -0.079287 -0.098073 6.19098 9.93557 6.20443 0.612371 0.113000 0.206622 10.15020 12.35820 6.71324 -0.292154 -0.505652 0.063972 3.45638 3.44591 8.13831 0.352748 -0.138374 0.382381 7.09400 1.17781 9.98435 -0.180912 0.011390 -0.103456 4.75020 2.60246 14.32726 -0.089539 -0.116265 0.129337 13.47576 1.44168 13.31992 0.175587 0.144284 -0.171012 0.04805 -0.15873 17.51765 0.287363 -0.152375 -0.504211 17.76769 5.23408 13.97412 -0.037751 0.010059 -0.161592 8.92190 1.61522 0.02049 0.319542 0.180285 -0.284870 11.98751 4.45291 16.38966 -0.298869 -0.426604 0.090072 14.72846 -0.49844 17.33634 -0.067937 -0.010167 0.031421 18.24199 8.95703 16.22759 0.041294 -0.059025 -0.011602 13.36937 5.45713 14.15195 0.202613 0.321485 -0.144909 16.54561 7.29351 11.29295 -0.488525 -0.024866 0.744217 17.65067 17.74716 4.29629 0.184199 -0.476715 0.397597 18.16174 15.73883 8.47654 0.015696 -0.001217 -0.186808 2.81454 12.55064 5.47551 -0.049887 0.047025 0.052740 12.94181 9.40246 2.23057 0.087196 -0.279423 -0.100443 11.97284 14.50245 5.82040 -0.243145 -0.148764 -0.676667 10.12120 14.35916 1.53871 0.244284 -0.306167 0.376736 11.12115 4.46652 10.13566 1.671886 0.017000 -0.970661 6.68985 5.36596 10.70573 -0.531000 0.221181 -0.102509 9.31210 7.47518 14.99218 -0.015851 -0.032929 0.020563 4.32616 13.01286 9.23346 0.099497 -0.033724 0.020526 3.06182 0.88113 10.99606 -0.132700 -0.080316 -0.032845 1.05083 15.42340 12.83550 -0.599145 -0.659195 0.494833 1.39454 14.16707 16.30344 -0.287494 -0.134867 -0.222567 0.00584 2.67807 8.28384 0.239971 0.076809 -0.039654 7.98441 11.51350 6.32010 -0.049920 -0.072624 0.096856 14.23717 13.82978 8.57526 -0.002953 -0.013238 -0.211350 0.42081 3.65138 15.40652 0.235227 0.004121 -0.001448 5.20277 1.96843 8.74552 0.079870 0.107528 0.129603 14.66864 6.29319 12.35485 0.104700 0.086754 0.075278 10.02727 3.30257 17.06663 -0.027618 0.000000 0.051411 10.81864 14.81688 3.75164 -0.213986 0.159134 0.155457 17.62665 17.02107 6.57229 0.115652 0.000859 0.146108 1.79021 17.54831 12.09311 0.030534 -0.006132 -0.157587 8.76174 4.44307 10.09755 -0.072304 0.207495 -0.050730 12.21141 13.03518 14.67965 0.064162 0.029246 0.015346 13.61649 13.04011 16.35544 0.051171 0.012050 0.053639 13.61878 14.67553 14.94410 -0.050834 0.052638 0.048370 15.07738 10.18365 13.84180 -0.019252 -0.064533 0.005320 13.89855 10.65343 15.61770 -0.008204 0.034172 0.077389 12.96489 10.70614 13.67467 -0.021079 0.040620 0.036793 2.93959 16.75601 3.53144 -0.071982 0.076991 0.145044 3.76023 14.78113 3.37518 -0.023927 -0.117287 0.007695 2.97199 15.58893 5.34769 0.037256 -0.202813 0.121965 6.13480 16.24009 2.55930 -0.083160 -0.217414 -0.184926 4.87719 -0.35953 3.11783 0.183931 0.041976 0.073567 6.85136 17.62946 4.03602 -0.119520 -0.039124 -0.043668 4.11451 8.49869 18.07333 0.015093 0.021789 -0.045266 6.04347 7.78418 0.50623 -0.003186 -0.036166 0.010660 5.99784 9.24224 -1.05996 -0.134980 0.090340 -0.050081 4.51161 8.69967 15.12633 -0.085720 0.043274 -0.038402 6.67011 8.34213 15.02674 -0.149404 -0.007735 -0.082677 5.28662 6.91177 14.13871 0.044803 -0.004843 -0.031472 13.86758 3.62804 6.62279 -0.056615 0.083105 0.057608 12.17265 2.26962 6.68291 0.200277 -0.193292 0.112021 12.23934 3.98907 8.00242 -0.037307 -0.092620 0.106656 12.19485 0.27070 8.20658 0.139302 -0.092083 0.006684 13.30279 0.28681 10.07505 0.024887 -0.065112 0.167565 11.59942 1.59632 9.82092 -0.027220 -0.067569 0.073099 6.17474 1.60416 4.50275 -0.216826 -0.327438 0.123945 7.12444 3.50177 4.58713 0.193475 -0.011364 -0.278063 7.75768 2.18243 3.01486 0.070191 -0.129900 0.035836 9.35700 4.91201 2.78471 -0.247746 0.234916 0.130489 8.81306 5.33886 4.78925 -0.221658 0.351660 -0.299697 11.28976 0.11847 5.87155 1.040247 0.923965 -0.070704 1.86682 3.09978 0.03314 -0.336952 -0.120881 -0.081406 2.15293 1.95976 1.91107 0.339055 -0.134257 0.014565 2.21907 0.98315 -0.01940 -0.035237 -0.318258 -0.076858 18.13661 1.63879 2.22230 0.011179 0.052024 0.825368 16.80126 -0.02364 0.78175 -0.110277 -0.269723 0.519252 0.62419 -0.52787 1.36487 -0.239318 -0.254101 0.001506 ----------------------------------------------------------------------------------- total drift: 0.055858 0.002644 -0.001360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3552.6065145608 eV energy without entropy= -3552.6880109485 energy(sigma->0) = -3552.63368002 d Force = 0.9875662E-01[-0.371E-02, 0.201E+00] d Energy = 0.9829941E-01 0.457E-03 d Force = 0.2089891E+03[ 0.208E+03, 0.210E+03] d Ewald = 0.2089887E+03 0.382E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1655695E+00 (-0.1811708E+02) number of electron 1802.0000017 magnetization augmentation part 100.6713835 magnetization free energy = -0.355277208447E+04 energy without entropy= -0.355285531036E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.3907874E+00 (-0.4746362E+00) number of electron 1802.0000016 magnetization augmentation part 100.6996719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8603 0.8603 free energy = -0.355316287188E+04 energy without entropy= -0.355324470834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1739726E-01 (-0.1068531E-01) number of electron 1802.0000016 magnetization augmentation part 100.6857755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 1.0824 1.6516 free energy = -0.355314547462E+04 energy without entropy= -0.355322873492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.8898163E-03 (-0.9528222E-02) number of electron 1802.0000016 magnetization augmentation part 100.6638462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 2.1687 0.9440 0.6538 free energy = -0.355314458481E+04 energy without entropy= -0.355322872201E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) : 0.8802638E-03 (-0.5226895E-02) number of electron 1802.0000016 magnetization augmentation part 100.6694897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 2.3004 0.7908 0.7908 0.5935 free energy = -0.355314370454E+04 energy without entropy= -0.355322799578E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 6) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.9703168E-03 (-0.7967835E-03) number of electron 1802.0000016 magnetization augmentation part 100.6709789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 2.3623 1.0424 1.0424 0.8356 0.5078 free energy = -0.355314273423E+04 energy without entropy= -0.355322674099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1284029E-03 (-0.4777348E-03) number of electron 1802.0000016 magnetization augmentation part 100.6721634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 2.3925 1.0980 1.0980 0.7149 0.7149 0.5020 free energy = -0.355314260582E+04 energy without entropy= -0.355322635977E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 8) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.5359405E-04 (-0.1137740E-03) number of electron 1802.0000016 magnetization augmentation part 100.6735664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 2.4235 1.1851 1.1851 0.9518 0.9518 0.5066 0.4650 free energy = -0.355314255223E+04 energy without entropy= -0.355322667284E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.3432910E-04 (-0.2339848E-04) number of electron 1802.0000016 magnetization augmentation part 100.6740890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 2.4628 1.5787 1.0748 1.0748 1.0206 0.7294 0.5375 0.4500 free energy = -0.355314251790E+04 energy without entropy= -0.355322657996E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 10) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.1235705E-05 (-0.1405585E-04) number of electron 1802.0000016 magnetization augmentation part 100.6736232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.5291 1.6750 0.9688 0.9688 1.1106 0.9008 0.9008 0.5224 0.4458 free energy = -0.355314251914E+04 energy without entropy= -0.355322668024E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4326314E-05 (-0.2504525E-05) number of electron 1802.0000016 magnetization augmentation part 100.6736232 magnetization free energy = -0.355314251481E+04 energy without entropy= -0.355322670127E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8535 2 -54.7754 3 -54.8068 4 -54.5721 5 -55.9399 6 -54.6138 7 -56.8050 8 -56.8726 9 -55.5015 10 -53.8743 11 -53.8910 12 -53.8861 13 -53.8717 14 -54.0130 15 -54.2210 16 -54.0456 17 -53.6140 18 -53.8650 19 -53.9285 20 -54.1138 21 -55.4200 22 -56.1620 23 -54.6294 24 -54.8264 25 -54.6669 26 -54.8766 27 -54.8490 28 -53.3862 29 -53.2708 30 -57.1038 31 -57.2483 32 -55.4591 33 -54.1638 34 -54.3199 35 -54.1761 36 -54.3167 37 -54.9057 38 -56.3471 39 -54.8491 40 -54.3265 41 -54.0926 42 -54.2718 43 -54.0882 44 -55.3672 45 -60.5579 46 -60.5611 47 -54.7369 48 -54.6613 49 -54.6952 50 -54.5348 51 -56.0885 52 -54.4210 53 -57.0613 54 -56.9674 55 -55.4605 56 -53.6859 57 -53.8719 58 -53.9655 59 -53.7511 60 -54.1189 61 -54.4054 62 -54.4249 63 -54.3515 64 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 21834.51318 -9689.77454 4661.04337 -2199.56490 1104.91679 507.20981 Hartree 49488.89133 15743.19765 32798.37131 -224.12963 798.37876 -56.61693 E(xc) -7456.89276 -7441.44531 -7455.77238 -11.40278 0.24033 4.01577 Local -93987.73572-28465.27530-60123.20022 2216.06316 -1938.28438 -389.49654 n-local -3893.35880 -3913.68759 -3921.45321 7.56432 9.66491 2.56234 augment 804.81239 807.86562 810.63524 1.99876 1.02933 1.09503 Kinetic 30857.57327 30613.68074 30920.81883 211.95609 33.26573 -77.20451 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 20.1742693 26.9326486 62.8143187 2.4850175 9.2114812 -8.4350329 in kB 5.2679451 7.0327065 16.4021992 0.6488927 2.4053202 -2.2025725 external PRESSURE = 9.5676169 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.844E+02 -.107E+03 -.832E+02 0.834E+02 0.106E+03 0.827E+02 0.949E+00 0.692E+00 0.358E+00 0.108E-02 0.820E-03 -.104E-02 -.945E+02 -.267E+03 -.137E+03 0.941E+02 0.268E+03 0.136E+03 0.501E+00 -.127E+01 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0.071967 -0.085158 0.142943 5.86433 17.59008 -0.11326 0.023732 0.109696 0.074394 2.34677 12.16942 17.15675 0.038694 -0.056085 -0.053767 1.50367 16.36254 15.47734 -0.068533 0.234656 -0.208043 14.80108 11.72668 7.61276 0.022524 -0.265812 0.050488 13.65089 16.12974 8.66153 0.040373 -0.091414 0.061182 14.93660 16.60116 3.45915 -0.061743 0.327396 -0.029018 12.05364 7.31573 6.14138 -0.258012 0.173026 0.084936 6.18899 9.92724 6.20928 0.298085 0.085515 0.142439 10.14774 12.35004 6.72109 -0.088449 -0.207400 0.102344 3.46340 3.45394 8.13117 0.235858 -0.083895 0.279613 7.10355 1.19292 9.97034 0.032306 -0.159075 -0.088364 4.75131 2.59838 14.31905 -0.102056 -0.113733 0.220158 13.48116 1.44084 13.31108 0.115607 0.047081 -0.096777 0.03210 -0.16786 17.51644 0.176570 0.038410 0.011423 17.76845 5.23876 13.96821 -0.030432 -0.069773 -0.142333 8.91899 1.62042 0.01795 -0.413450 -0.077063 0.309307 11.98528 4.45324 16.38624 -0.323269 -0.488322 0.106904 14.71653 -0.50273 17.33137 -0.029751 -0.045387 0.046513 18.24778 8.95205 16.23126 0.019839 -0.106735 -0.061896 13.36494 5.47096 14.14436 -0.233961 -0.026623 0.068689 16.54623 7.29989 11.29766 -0.086430 0.105665 0.097631 17.65511 17.74265 4.30347 0.116459 -0.261193 0.182783 18.16589 15.73805 8.48203 -0.008294 -0.034770 0.116745 2.81279 12.54866 5.47671 0.011635 0.039658 0.091181 12.94142 9.40215 2.23264 0.071953 -0.228597 -0.049750 11.97187 14.50162 5.82226 -0.148358 -0.047937 -0.410349 10.12170 14.35789 1.54405 0.111709 -0.211606 0.132111 11.12042 4.47413 10.12918 0.189345 0.058562 -0.139277 6.67727 5.37347 10.70708 0.155481 0.006442 0.067781 9.30837 7.47897 14.99415 -0.028440 -0.101220 -0.068386 4.32558 13.00734 9.23231 0.057300 -0.016981 -0.005181 3.05498 0.87735 10.98528 -0.043133 0.168974 -0.089694 1.03611 15.41275 12.82113 0.020274 -0.054900 -0.147396 1.40010 14.16400 16.29334 -0.173392 -0.058963 -0.163584 0.02406 2.68935 8.29602 0.143579 0.051044 -0.165296 7.98104 11.51119 6.32946 -0.154065 -0.083901 0.060241 14.23437 13.82856 8.57795 -0.035563 -0.037575 -0.000352 0.41474 3.65615 15.39375 0.499854 0.049821 0.117897 5.20346 1.97444 8.74026 0.145769 -0.028962 0.046759 14.66859 6.30271 12.35346 0.016536 -0.045272 -0.074310 10.02408 3.30540 17.06925 -0.098957 0.043306 0.068379 10.81567 14.81814 3.75508 -0.141549 0.185900 0.257894 17.63134 17.01910 6.57614 0.095897 -0.026886 0.276146 1.78994 17.54688 12.08323 0.067428 -0.265582 -0.314645 8.75516 4.44756 10.09541 -0.141321 0.280241 0.115407 12.21429 13.04166 14.68436 0.036835 0.024072 0.020955 13.61981 13.04712 16.36042 0.046817 0.014682 0.050088 13.62090 14.68093 14.94768 -0.044101 0.071537 0.051113 15.06841 10.17923 13.85301 -0.045863 -0.049411 0.017744 13.88975 10.66069 15.62651 -0.013778 0.013136 0.081373 12.95821 10.71405 13.68073 -0.018944 0.015520 0.046579 2.92936 16.74605 3.54030 -0.107303 0.139041 0.130669 3.75663 14.77725 3.37637 -0.014290 -0.146409 0.013672 2.97663 15.57654 5.35409 -0.025371 -0.208770 0.172304 6.11777 16.22583 2.55247 -0.120664 -0.189731 -0.143579 4.86517 -0.36629 3.10847 0.190955 0.018160 0.076495 6.84692 17.62429 4.01233 -0.144320 -0.056241 -0.024882 4.10729 8.49442 18.07001 0.062814 0.013980 -0.065936 6.04600 7.79483 0.49355 -0.005454 -0.049980 0.043129 5.98162 9.24768 -1.07203 -0.080366 0.207890 -0.106561 4.51067 8.70247 15.12025 -0.066118 0.009788 -0.034545 6.66877 8.33697 15.01687 -0.158837 -0.003030 -0.078513 5.27710 6.91269 14.13267 0.043251 -0.049992 -0.070898 13.86811 3.62241 6.63063 -0.058706 0.086281 0.031954 12.17609 2.25664 6.68798 0.233505 -0.162437 0.125645 12.23289 3.97908 8.00611 0.034660 -0.173295 0.071471 12.20510 0.25898 8.22387 0.167377 -0.075733 -0.014761 13.30949 0.29183 10.09519 0.062738 -0.070495 0.138617 11.60180 1.59146 9.82779 0.013978 -0.053007 0.027885 6.17917 1.59232 4.50863 -0.072842 -0.167332 0.081750 7.13074 3.49418 4.59174 0.078920 0.280857 -0.173103 7.76581 2.18712 3.02565 0.078833 -0.167813 -0.143007 9.35993 4.93959 2.78306 -0.186777 0.315930 -0.150863 8.79870 5.36848 4.77676 -0.124488 0.137410 -0.398236 11.29043 0.11446 5.88026 0.640349 0.769179 -0.047482 1.86354 3.07977 0.03849 -0.242441 0.026116 -0.241734 2.15107 1.94546 1.89780 0.616159 -0.163405 0.599539 2.21719 0.96544 -0.01815 0.064637 -0.490410 -0.219928 18.14427 1.64153 2.23800 0.133451 0.038203 0.309556 16.79116 -0.02849 0.80048 0.043701 -0.193300 0.434670 0.61384 -0.54240 1.37305 -0.257567 -0.185654 -0.093557 ----------------------------------------------------------------------------------- total drift: 0.054281 -0.018305 -0.021440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3553.1425148101 eV energy without entropy= -3553.2267012687 energy(sigma->0) = -3553.17057696 d Force = 0.5364778E+00[ 0.358E+00, 0.715E+00] d Energy = 0.5360002E+00 0.478E-03 d Force = 0.3043218E+03[ 0.303E+03, 0.305E+03] d Ewald = 0.3043221E+03-0.270E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.536000 1 .order -0.536478 -0.715278 -0.357678 (g-gl).g = 0.361E+01 g.g = 0.359E+01 gl.gl = 0.326E+01 g(Force) = 0.359E+01 g(Stress)= 0.000E+00 ortho =-0.232E-01 gamma = 1.10696 trial = 0.20086 opt step = 0.40176 (harmonic = 0.40176) maximal distance =0.07057967 next E = -3553.321870 (d E = -0.71536) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1906842E+00 (-0.1812124E+02) number of electron 1802.0000110 magnetization augmentation part 100.6736700 magnetization free energy = -0.355295183496E+04 energy without entropy= -0.355303790991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.3911435E+00 (-0.4744130E+00) number of electron 1802.0000109 magnetization augmentation part 100.7044220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 0.8582 free energy = -0.355334297842E+04 energy without entropy= -0.355342757415E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1768549E-01 (-0.1079559E-01) number of electron 1802.0000109 magnetization augmentation part 100.6896088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 1.0768 1.6569 free energy = -0.355332529293E+04 energy without entropy= -0.355341127260E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1241304E-03 (-0.1046478E-01) number of electron 1802.0000109 magnetization augmentation part 100.6682466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 2.1608 0.9473 0.6318 free energy = -0.355332516880E+04 energy without entropy= -0.355341234413E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 5) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.1644077E-02 (-0.6233675E-02) number of electron 1802.0000109 magnetization augmentation part 100.6722236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.2988 0.7906 0.7906 0.5526 free energy = -0.355332352472E+04 energy without entropy= -0.355341003348E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 6) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.1003319E-02 (-0.9020100E-03) number of electron 1802.0000109 magnetization augmentation part 100.6745686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 2.3575 1.0240 1.0240 0.8268 0.4774 free energy = -0.355332252141E+04 energy without entropy= -0.355340879233E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 7) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1558199E-03 (-0.5168361E-03) number of electron 1802.0000109 magnetization augmentation part 100.6754102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 2.3866 1.0921 1.0921 0.6911 0.6911 0.4651 free energy = -0.355332236559E+04 energy without entropy= -0.355340824910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 8) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.6321908E-04 (-0.1050392E-03) number of electron 1802.0000109 magnetization augmentation part 100.6771585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0936 2.4230 1.1781 1.1781 0.9610 0.9610 0.4981 0.4556 free energy = -0.355332230237E+04 energy without entropy= -0.355340857533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.2969609E-04 (-0.1987141E-04) number of electron 1802.0000109 magnetization augmentation part 100.6776915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.4651 1.5514 1.0705 1.0705 1.0314 0.7666 0.5134 0.4485 free energy = -0.355332227267E+04 energy without entropy= -0.355340842264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.5893453E-05 (-0.1417850E-04) number of electron 1802.0000109 magnetization augmentation part 100.6771813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 2.5256 1.6697 0.9534 0.9534 1.1079 0.9065 0.9065 0.5055 0.4477 free energy = -0.355332227856E+04 energy without entropy= -0.355340847847E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3648704E-05 (-0.2075597E-05) number of electron 1802.0000109 magnetization augmentation part 100.6771813 magnetization free energy = -0.355332227492E+04 energy without entropy= -0.355340847928E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8550 2 -54.7757 3 -54.8081 4 -54.5745 5 -55.9414 6 -54.6192 7 -56.7993 8 -56.8773 9 -55.5035 10 -53.8817 11 -53.8985 12 -53.8928 13 -53.8784 14 -54.0223 15 -54.2347 16 -54.0596 17 -53.6321 18 -53.8833 19 -53.9463 20 -54.1328 21 -55.4401 22 -56.1774 23 -54.6415 24 -54.8372 25 -54.6821 26 -54.8949 27 -54.8637 28 -53.4023 29 -53.2802 30 -57.0930 31 -57.2313 32 -55.4623 33 -54.1548 34 -54.3074 35 -54.1766 36 -54.3119 37 -54.9014 38 -56.3383 39 -54.8429 40 -54.3240 41 -54.0928 42 -54.2675 43 -54.0806 44 -55.3520 45 -60.5497 46 -60.5559 47 -54.7206 48 -54.6551 49 -54.6862 50 -54.5303 51 -56.0920 52 -54.4206 53 -57.0633 54 -56.9860 55 -55.4731 56 -53.6974 57 -53.8790 58 -53.9699 59 -53.7595 60 -54.1447 61 -54.4183 62 -54.4160 63 -54.3476 64 -54.3252 65 -54.3068 66 -54.3733 67 -55.7532 68 -56.2778 69 -54.6338 70 -54.7839 71 -54.8622 72 -55.0290 73 -54.7970 74 -53.3559 75 -53.5336 76 -57.2316 77 -57.1358 78 -55.4596 79 -54.2089 80 -54.2850 81 -54.0070 82 -53.9429 83 -54.7227 84 -55.8707 85 -54.7575 86 -54.2887 87 -54.1583 88 -54.2934 89 -54.1471 90 -55.4910 91 -60.0976 92 -60.2365 93 -54.8279 94 -54.6884 95 -54.7440 96 -54.7155 97 -56.3820 98 -54.6223 99 -57.1458 100 -57.1238 101 -55.9240 102 -54.4405 103 -54.4595 104 -54.5396 105 -54.4872 106 -54.5576 107 -54.7781 108 -54.6890 109 -54.3379 110 -54.3973 111 -54.5026 112 -54.6133 113 -56.0443 114 -56.3933 115 -54.7552 116 -54.5601 117 -54.7255 118 -55.1755 119 -54.9426 120 -53.6793 121 -53.8349 122 -57.4351 123 -56.7158 124 -56.0543 125 -54.6574 126 -54.7234 127 -54.9605 128 -54.8714 129 -55.5060 130 -56.5880 131 -55.0962 132 -54.5616 133 -54.5058 134 -54.3463 135 -54.2572 136 -55.7391 137 -60.3993 138 -60.4874 139 -55.2570 140 -54.7832 141 -54.5846 142 -55.0163 143 -56.4149 144 -54.6015 145 -57.1924 146 -57.4859 147 -55.7471 148 -54.2615 149 -54.1340 150 -53.9896 151 -54.0319 152 -54.2674 153 -54.4309 154 -54.1400 155 -54.0515 156 -54.1110 157 -53.9907 158 -54.0728 159 -55.5833 160 -56.2012 161 -54.8484 162 -54.8450 163 -54.8262 164 -54.9744 165 -54.7737 166 -53.5506 167 -53.4559 168 -57.0956 169 -57.0337 170 -55.2052 171 -53.9695 172 -53.9396 173 -53.9480 174 -53.8916 175 -54.4251 176 -55.8151 177 -54.5539 178 -54.2385 179 -54.1073 180 -54.0433 181 -53.9075 182 -55.3024 183 -60.0924 184 -60.2032 185 -54.7566 186 -54.6177 187 -54.5982 188 -54.5471 189 -55.9592 190 -54.5421 191 -56.8851 192 -56.9653 193 -55.5413 194 -54.1194 195 -54.1305 196 -54.2757 197 -54.1741 198 -54.3071 199 -54.4507 200 -54.5776 201 -54.4777 202 -54.6634 203 -54.3929 204 -54.5479 205 -56.0912 206 -56.4909 207 -54.7648 208 -54.7726 209 -55.1858 210 -55.3430 211 -54.8192 212 -53.3045 213 -53.4331 214 -57.5884 215 -57.0620 216 -55.5725 217 -54.0194 218 -56.0405 219 -54.3769 220 -54.3532 221 -55.0658 222 -55.4160 223 -54.7492 224 -54.4658 225 -54.3876 226 -54.1372 227 -53.9272 228 -55.5486 229 -57.8495 230 -60.0455 231 -55.0751 232 -54.7210 233 -54.4756 234 -54.8604 235 -56.0267 236 -54.4356 237 -56.9713 238 -57.2460 239 -55.3781 240 -53.8598 241 -53.8290 242 -53.9404 243 -53.8933 244 -53.8830 245 -54.1668 246 -54.2116 247 -54.0978 248 -54.1633 249 -54.0960 250 -54.1853 251 -55.5047 252 -56.2061 253 -54.7824 254 -54.8125 255 -54.9690 256 -55.2333 257 -55.1295 258 -53.3720 259 -53.4726 260 -57.4923 261 -57.5388 262 -56.2621 263 -54.9435 264 -55.2323 265 -54.7588 266 -55.2931 267 -55.6805 268 -56.4214 269 -54.6021 270 -53.8925 271 -53.9161 272 -54.2912 273 -54.0906 274 -54.2229 275 -57.3939 276 -59.7615 277 -37.8637 278 -37.5988 279 -37.7806 280 -37.2294 281 -37.4908 282 -37.6245 283 -37.4214 284 -37.4827 285 -37.3961 286 -37.4652 287 -37.7577 288 -37.8494 289 -37.8239 290 -37.9382 291 -36.7560 292 -36.7333 293 -36.8418 294 -37.1659 295 -36.9201 296 -36.9252 297 -37.7579 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4.85315 -0.37305 3.09912 0.197191 -0.010593 0.080467 6.84248 17.61911 3.98863 -0.168400 -0.072863 -0.006501 4.10007 8.49015 18.06668 0.114316 0.005634 -0.086323 6.04853 7.80549 0.48086 -0.007904 -0.059564 0.071885 5.96539 9.25313 -1.08410 -0.027463 0.323697 -0.161240 4.50972 8.70527 15.11417 -0.045322 -0.024246 -0.031436 6.66742 8.33181 15.00699 -0.167530 0.001811 -0.077553 5.26757 6.91362 14.12662 0.039827 -0.093284 -0.109582 13.86863 3.61677 6.63847 -0.059312 0.090695 0.007032 12.17952 2.24367 6.69305 0.267305 -0.126930 0.140368 12.22643 3.96909 8.00980 0.105834 -0.250312 0.036614 12.21535 0.24725 8.24117 0.198074 -0.057544 -0.031042 13.31618 0.29685 10.11534 0.096652 -0.072942 0.105370 11.60417 1.58660 9.83466 0.054622 -0.039924 -0.015057 6.18359 1.58047 4.51451 0.058935 -0.012397 0.043034 7.13704 3.48659 4.59636 -0.043472 0.606975 -0.059792 7.77394 2.19181 3.03644 0.089647 -0.208461 -0.331591 9.36287 4.96717 2.78141 -0.118799 0.417555 -0.467769 8.78434 5.39811 4.76426 -0.036568 -0.058983 -0.486324 11.29111 0.11045 5.88898 0.294718 0.634112 -0.023873 1.86027 3.05976 0.04385 -0.142461 0.188938 -0.414546 2.14920 1.93115 1.88453 0.925128 -0.187820 1.246406 2.21531 0.94772 -0.01691 0.166735 -0.663000 -0.365516 18.15193 1.64426 2.25371 0.243887 0.014520 -0.130963 16.78107 -0.03334 0.81921 0.196335 -0.116672 0.349417 0.60348 -0.55694 1.38123 -0.275135 -0.118301 -0.188848 ----------------------------------------------------------------------------------- total drift: 0.029976 -0.016434 -0.004422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3553.3222749155 eV energy without entropy= -3553.4084792797 energy(sigma->0) = -3553.35100970 d Force = 0.1804210E+00[ 0.309E-02, 0.358E+00] d Energy = 0.1797601E+00 0.661E-03 d Force = 0.3024490E+03[ 0.301E+03, 0.303E+03] d Ewald = 0.3024496E+03-0.568E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.9495690E-01 (-0.2463533E+02) number of electron 1802.0000009 magnetization augmentation part 100.6724650 magnetization free energy = -0.355341723546E+04 energy without entropy= -0.355350811303E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.5324130E+00 (-0.6519713E+00) number of electron 1802.0000011 magnetization augmentation part 100.7015491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 0.8355 free energy = -0.355394964843E+04 energy without entropy= -0.355403930930E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.2550894E-01 (-0.2819776E-01) number of electron 1802.0000011 magnetization augmentation part 100.6873277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 1.1055 1.1055 free energy = -0.355392413949E+04 energy without entropy= -0.355401447206E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1434920E-03 (-0.2768502E-01) number of electron 1802.0000011 magnetization augmentation part 100.6680580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 2.1527 0.9612 0.4666 free energy = -0.355392428299E+04 energy without entropy= -0.355401899324E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 5) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.7892511E-02 (-0.1020580E-01) number of electron 1802.0000011 magnetization augmentation part 100.6598755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0866 2.2849 0.8035 0.8035 0.4547 free energy = -0.355391639047E+04 energy without entropy= -0.355400238670E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 6) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.5787986E-03 (-0.1478128E-02) number of electron 1802.0000011 magnetization augmentation part 100.6628435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 2.3262 0.9157 0.9157 0.4555 0.6604 free energy = -0.355391581168E+04 energy without entropy= -0.355400366529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.6216745E-03 (-0.5864014E-03) number of electron 1802.0000011 magnetization augmentation part 100.6668546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 2.3461 1.0746 1.0746 0.4581 0.6911 0.6911 free energy = -0.355391519000E+04 energy without entropy= -0.355400232205E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 8) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.6470301E-04 (-0.1205818E-03) number of electron 1802.0000011 magnetization augmentation part 100.6679701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.4176 1.2162 1.2162 0.9306 0.9306 0.4611 0.5558 free energy = -0.355391512530E+04 energy without entropy= -0.355400263069E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1582455E-04 (-0.1897761E-04) number of electron 1802.0000011 magnetization augmentation part 100.6689366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.4900 1.4110 1.0834 1.0834 0.9647 0.9647 0.4605 0.5756 free energy = -0.355391510947E+04 energy without entropy= -0.355400263043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.1380744E-05 (-0.1349879E-04) number of electron 1802.0000011 magnetization augmentation part 100.6680322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.5269 1.7709 0.9856 0.9856 1.0160 0.9278 0.9278 0.4610 0.5693 free energy = -0.355391511085E+04 energy without entropy= -0.355400257395E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2236076E-05 (-0.2655955E-05) number of electron 1802.0000011 magnetization augmentation part 100.6680322 magnetization free energy = -0.355391510862E+04 energy without entropy= -0.355400258418E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8153 2 -54.7235 3 -54.7707 4 -54.5441 5 -55.9166 6 -54.5916 7 -56.8367 8 -56.8424 9 -55.4829 10 -53.8710 11 -53.8875 12 -53.8837 13 -53.8747 14 -54.0060 15 -54.2225 16 -54.0417 17 -53.6234 18 -53.8715 19 -53.9355 20 -54.1197 21 -55.4282 22 -56.1681 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-0.082244 0.155291 12.22044 3.95522 8.01430 0.070900 -0.209023 0.080523 12.22892 0.23360 8.26004 0.213851 0.007971 -0.005831 13.32469 0.30162 10.13889 0.087351 -0.016616 0.045407 11.60741 1.58077 9.84213 0.035393 0.000048 -0.025707 6.18916 1.56717 4.52152 0.180666 0.145846 -0.002109 7.14356 3.48487 4.60082 -0.121308 0.594950 -0.009104 7.78396 2.19472 3.04476 0.048658 -0.256847 -0.334981 9.36481 5.00242 2.77440 -0.052593 0.419776 -0.629829 8.76798 5.43036 4.74500 0.014658 -0.167078 -0.461197 11.29511 0.11300 5.89840 -0.245059 0.375119 -0.030067 1.85506 3.03962 0.04521 -0.063518 0.210462 -0.501398 2.15736 1.91319 1.88357 0.781748 -0.201600 0.944200 2.21506 0.92072 -0.01957 0.041512 -0.443144 -0.285209 18.16314 1.64747 2.26970 0.305619 -0.039556 -0.431082 16.77203 -0.04003 0.84389 0.250001 -0.050467 0.242347 0.58894 -0.57439 1.38822 -0.227402 -0.102224 -0.222291 ----------------------------------------------------------------------------------- total drift: 0.031531 0.003812 -0.018351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3553.9151086181 eV energy without entropy= -3554.0025841778 energy(sigma->0) = -3553.94426714 d Force = 0.5916579E+00[ 0.355E+00, 0.828E+00] d Energy = 0.5928337E+00-0.118E-02 d Force = 0.3712301E+03[ 0.370E+03, 0.373E+03] d Ewald = 0.3712348E+03-0.465E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.592834 1 .order -0.591658 -0.827862 -0.355454 (g-gl).g = 0.349E+01 g.g = 0.360E+01 gl.gl = 0.359E+01 g(Force) = 0.360E+01 g(Stress)= 0.000E+00 ortho = 0.154E-01 gamma = 0.97367 trial = 0.22917 opt step = 0.40160 (harmonic = 0.40160) maximal distance =0.07343305 next E = -3554.047660 (d E = -0.72539) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1506299E+00 (-0.1395155E+02) number of electron 1801.9999922 magnetization augmentation part 100.6647242 magnetization free energy = -0.355376448098E+04 energy without entropy= -0.355385486074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2988309E+00 (-0.3665124E+00) number of electron 1801.9999923 magnetization augmentation part 100.6843604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 0.8339 free energy = -0.355406331188E+04 energy without entropy= -0.355415252734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1390278E-01 (-0.1809176E-01) number of electron 1801.9999923 magnetization augmentation part 100.6753084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 1.0566 free energy = -0.355404940910E+04 energy without entropy= -0.355413973325E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.6847243E-03 (-0.1761422E-01) number of electron 1801.9999923 magnetization augmentation part 100.6633524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.1559 0.9683 0.4435 free energy = -0.355404872438E+04 energy without entropy= -0.355414024815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 5) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.4902171E-02 (-0.6824214E-02) number of electron 1801.9999923 magnetization augmentation part 100.6580807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.3032 0.8567 0.8567 0.4335 free energy = -0.355404382220E+04 energy without entropy= -0.355413101531E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 6) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.1223281E-03 (-0.7525102E-03) number of electron 1801.9999923 magnetization augmentation part 100.6592304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 2.3305 1.0064 1.0064 0.4336 0.7916 free energy = -0.355404369988E+04 energy without entropy= -0.355413164196E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2626717E-03 (-0.3160987E-03) number of electron 1801.9999923 magnetization augmentation part 100.6625945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.3560 1.0601 1.0601 0.4333 0.8105 0.8105 free energy = -0.355404343720E+04 energy without entropy= -0.355413085714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 8) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2738605E-04 (-0.4864069E-04) number of electron 1801.9999923 magnetization augmentation part 100.6626761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.4050 1.1751 1.1751 0.9916 0.9916 0.4336 0.6398 free energy = -0.355404340982E+04 energy without entropy= -0.355413118237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.1349622E-04 (-0.1136849E-04) number of electron 1801.9999923 magnetization augmentation part 100.6629682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 2.4856 1.4932 1.0539 1.0539 0.4335 1.0582 0.8564 0.6588 free energy = -0.355404339632E+04 energy without entropy= -0.355413104089E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 10) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) :-0.4538699E-05 (-0.6340818E-05) number of electron 1801.9999923 magnetization augmentation part 100.6629682 magnetization free energy = -0.355404340086E+04 energy without entropy= -0.355413100652E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7833 2 -54.6809 3 -54.7404 4 -54.5185 5 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564.32008 Hartree 48809.83470 15462.56145 32814.80583 -328.08367 903.83147 -6.99789 E(xc) -7456.55050 -7441.34393 -7455.54554 -11.54354 0.60332 4.00652 Local -92637.11831-27875.45670-60167.59806 2458.78924 -2214.28130 -494.33958 n-local -3892.83854 -3913.51904 -3921.75175 8.01159 9.26652 2.36079 augment 804.76372 807.39252 810.89840 1.89612 0.86022 1.08852 Kinetic 30851.96906 30613.03221 30921.80270 211.63939 25.56083 -77.92055 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 19.0984899 25.3763482 62.4534903 1.2821568 12.4883134 -7.4821101 in kB 4.9870355 6.6263222 16.3079789 0.3347993 3.2609731 -1.9537434 external PRESSURE = 9.3071122 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 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15.73094 0.322551 0.174829 -0.090710 3.20735 1.06047 13.31197 0.066027 -0.265091 -0.033352 17.82883 17.09065 13.23401 0.218950 0.183134 0.215002 17.43982 -0.47128 15.58247 0.111110 0.089450 -0.180091 14.30202 3.47662 1.41225 -0.343528 0.151422 0.340639 16.08036 1.86971 1.72022 -0.385983 -0.277283 0.272128 0.33408 4.20175 17.59470 -0.394955 -0.227042 0.056226 16.81387 5.76467 17.14651 0.132557 -0.381169 0.127881 0.88868 2.52814 8.91100 -0.038559 -0.050081 0.204164 14.59761 5.45752 18.22351 -0.108069 0.173394 0.030390 17.73173 4.66082 9.39115 0.102364 2.235579 2.844883 0.78093 1.32484 6.61832 0.215696 -0.269609 -0.214431 17.02438 4.45570 3.09680 0.111670 -0.093018 0.051491 5.85736 17.60133 -0.11539 0.077957 0.125608 0.122146 2.38434 12.16756 17.11887 0.022703 0.264294 -0.070786 1.49189 16.37155 15.46847 0.247129 -0.438044 0.353422 14.81658 11.72007 7.63653 -0.050518 0.571209 -0.083702 13.63176 16.12337 8.67388 0.199674 -0.440906 -0.142252 14.94144 16.61043 3.46844 0.154201 -0.156752 0.001500 12.04827 7.31145 6.17178 -0.030143 0.439278 0.289037 6.18255 9.90373 6.22503 -0.277331 0.057823 0.009940 10.14294 12.32791 6.74694 0.125376 0.248442 0.142874 3.48645 3.47703 8.11354 -0.610565 0.334804 -0.600882 7.13653 1.23107 9.92766 -0.320276 0.058016 -0.050420 4.75237 2.58420 14.30091 -0.134244 0.033304 0.085259 13.49822 1.43739 13.28463 -0.056802 -0.193034 0.059672 -0.01344 -0.19049 17.52265 -0.059351 0.337638 0.588711 17.77024 5.24974 13.94839 -0.131483 -0.161121 -0.224790 8.88660 1.62860 0.02918 0.638821 0.340536 -0.541707 11.97194 4.44352 16.37856 0.293126 0.628067 -0.184144 14.68156 -0.51697 17.31795 -0.072535 -0.039908 0.050805 18.26475 8.93450 16.23998 -0.047059 -0.085249 -0.076085 13.33835 5.50418 14.12759 0.461779 0.534896 -0.219572 16.55490 7.32354 11.29991 -0.082735 0.083615 0.028911 17.66922 17.72860 4.32386 -0.085404 0.418034 -0.456704 18.17754 15.73439 8.50657 -0.057655 -0.008607 -0.184144 2.80906 12.54347 5.48276 0.126345 -0.072059 0.140460 12.94136 9.39776 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14.98627 -0.080936 0.049788 -0.074045 5.24980 6.91360 14.11274 0.046514 -0.114757 -0.088071 13.86850 3.60755 6.65386 -0.085614 0.098351 0.017259 12.19139 2.21595 6.70563 0.273674 -0.046984 0.169029 12.21592 3.94479 8.01769 0.043528 -0.177946 0.113076 12.23913 0.22332 8.27423 0.232455 0.059553 0.019190 13.33109 0.30521 10.15660 0.079766 0.025728 -0.000020 11.60985 1.57638 9.84774 0.022459 0.028353 -0.033656 6.19335 1.55717 4.52679 0.266404 0.263303 -0.036216 7.14846 3.48358 4.60418 -0.177328 0.589975 0.029543 7.79151 2.19690 3.05102 0.017400 -0.293941 -0.339295 9.36627 5.02894 2.76913 -0.001931 0.418121 -0.753832 8.75568 5.45462 4.73052 0.056147 -0.249775 -0.442693 11.29813 0.11492 5.90549 -0.564319 0.215825 -0.031947 1.85113 3.02447 0.04623 -0.002774 0.225131 -0.569189 2.16350 1.89968 1.88285 0.678249 -0.211444 0.726257 2.21488 0.90040 -0.02157 -0.047207 -0.284256 -0.225743 18.17157 1.64988 2.28174 0.345972 -0.080151 -0.641411 16.76522 -0.04505 0.86245 0.294553 -0.000448 0.160817 0.57800 -0.58752 1.39349 -0.195621 -0.092214 -0.250715 ----------------------------------------------------------------------------------- total drift: 0.001347 0.007357 0.025194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3554.0434008614 eV energy without entropy= -3554.1310065213 energy(sigma->0) = -3554.07260275 d Force = 0.1279214E+00[-0.116E-01, 0.267E+00] d Energy = 0.1282922E+00-0.371E-03 d Force = 0.2776191E+03[ 0.277E+03, 0.278E+03] d Ewald = 0.2776215E+03-0.236E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1090431E-01 (-0.2609085E+02) number of electron 1801.9999986 magnetization augmentation part 100.6382058 magnetization free energy = -0.355405430063E+04 energy without entropy= -0.355414104310E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.5661114E+00 (-0.6850534E+00) number of electron 1801.9999986 magnetization augmentation part 100.6758409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 0.8653 free energy = -0.355462041203E+04 energy without entropy= -0.355470720488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2641689E-01 (-0.1458087E-01) number of electron 1801.9999985 magnetization augmentation part 100.6569995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.0564 1.7258 free energy = -0.355459399515E+04 energy without entropy= -0.355468132511E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.4230917E-02 (-0.1904038E-01) number of electron 1801.9999985 magnetization augmentation part 100.6275842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 2.1280 0.9630 0.5491 free energy = -0.355459822606E+04 energy without entropy= -0.355468923333E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 5) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.6402352E-02 (-0.1149942E-01) number of electron 1801.9999985 magnetization augmentation part 100.6287801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.2865 0.8201 0.8201 0.4641 free energy = -0.355459182371E+04 energy without entropy= -0.355467904038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 6) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1497190E-02 (-0.9453271E-03) number of electron 1801.9999985 magnetization augmentation part 100.6340633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 2.3512 1.0419 1.0419 0.8599 0.4381 free energy = -0.355459032652E+04 energy without entropy= -0.355467732749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.2555501E-03 (-0.5798160E-03) number of electron 1801.9999985 magnetization augmentation part 100.6385436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.4079 1.1064 1.1064 0.8677 0.8677 0.4363 free energy = -0.355459007097E+04 energy without entropy= -0.355467705844E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.2844457E-04 (-0.5353132E-04) number of electron 1801.9999985 magnetization augmentation part 100.6392043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 2.4514 1.4484 1.0355 1.0355 1.0764 0.7800 0.4377 free energy = -0.355459004253E+04 energy without entropy= -0.355467709251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.9936964E-05 (-0.2776496E-04) number of electron 1801.9999985 magnetization augmentation part 100.6393251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 2.4914 1.6435 1.0053 1.0053 1.0537 0.4373 0.8368 0.8368 free energy = -0.355459003259E+04 energy without entropy= -0.355467700770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 10) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.4305446E-05 (-0.6058871E-05) number of electron 1801.9999985 magnetization augmentation part 100.6393251 magnetization free energy = -0.355459003690E+04 energy without entropy= -0.355467705675E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8173 2 -54.7218 3 -54.7664 4 -54.5463 5 -55.9324 6 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12.04509 7.31588 6.18699 0.100688 0.204468 0.141566 6.17727 9.89580 6.23125 0.076655 0.165647 0.055885 10.14289 12.32258 6.75849 -0.245211 -0.124472 0.087171 3.48929 3.48885 8.10159 -0.143343 0.064702 -0.102999 7.14646 1.24458 9.91106 -0.336071 0.080641 -0.004500 4.75099 2.57887 14.29620 -0.090358 0.077309 -0.098900 13.50420 1.43399 13.27535 -0.068170 -0.207005 0.063844 -0.03065 -0.19466 17.53275 -0.040193 0.212148 0.083255 17.76950 5.25165 13.93831 -0.191135 -0.114852 -0.291550 8.87649 1.63370 0.03144 0.671026 0.371951 -0.568469 11.96867 4.44422 16.37432 0.079818 0.202375 -0.072353 14.66789 -0.52296 17.31371 -0.110558 -0.012429 0.037539 18.27055 8.92659 16.24205 -0.029930 0.002882 -0.012209 13.33056 5.52046 14.12024 0.389408 0.471443 -0.184897 16.55857 7.33407 11.29882 -0.306058 0.002266 0.348162 17.67378 17.72746 4.32668 0.038015 -0.072987 0.042890 18.18117 15.73269 8.51541 -0.058250 -0.012361 -0.293289 2.80922 12.54094 5.48690 0.063736 -0.095073 0.105962 12.94055 9.39641 2.24282 -0.163520 0.185859 0.218248 11.96899 14.50360 5.83285 0.014426 0.120670 0.083975 10.12157 14.34933 1.55921 0.024450 -0.056152 0.074927 11.07925 4.50873 10.12261 0.533037 0.089012 -0.418339 6.64935 5.39868 10.71851 -0.476387 0.180908 -0.191404 9.29124 7.48839 14.99507 -0.088220 0.007348 -0.210861 4.32332 12.98467 9.22609 -0.038194 -0.080842 -0.063761 3.02680 0.86840 10.93662 -0.155032 -0.516986 -0.087188 0.99665 15.38690 12.73845 -0.217513 -0.148385 0.180867 1.42147 14.15291 16.24900 0.086262 0.052077 -0.033143 0.10109 2.73647 8.33755 0.186877 0.125534 0.145772 7.95831 11.49845 6.36797 0.037042 -0.106278 0.018133 14.22094 13.82093 8.59587 0.006310 -0.087641 0.053868 0.41798 3.67669 15.35197 0.012350 -0.202775 0.130330 5.21329 1.99156 8.71568 -0.037881 -0.064250 -0.132356 14.66687 6.33585 12.33990 0.091264 0.087676 0.028464 10.00620 3.31996 17.08273 0.077284 -0.016851 0.028316 10.80277 14.82861 3.78109 0.172147 -0.318297 -0.128552 17.65326 17.00876 6.60625 0.049341 -0.044202 0.013778 1.79036 17.52267 12.02867 -0.243288 0.055821 0.180138 8.72015 4.47772 10.09319 -0.019139 0.051503 -0.299231 12.22626 13.06845 14.70462 0.026061 -0.005857 0.051294 13.63501 13.07622 16.38194 0.052508 0.023022 -0.008310 13.62832 14.70575 14.96431 0.021118 -0.017687 0.047028 15.02906 10.16049 13.89968 -0.084996 0.038368 0.044458 13.85365 10.68956 15.66446 0.017087 -0.007875 -0.043934 12.93115 10.74532 13.70770 0.056043 -0.029320 0.078967 2.88369 16.71331 3.58147 0.105155 0.096685 0.216788 3.74243 14.75618 3.38287 0.065341 0.073659 0.136395 2.99323 15.51930 5.38674 0.113887 -0.001888 -0.088516 6.04265 16.16247 2.52150 -0.109347 -0.070216 -0.022713 4.82466 -0.39455 3.07370 0.185848 -0.066941 0.025281 6.82403 17.60066 3.91716 0.132728 -0.044555 0.093775 4.08325 8.47721 18.05303 0.133245 -0.004398 -0.063379 6.05568 7.83560 0.44494 -0.040281 -0.021430 0.018856 5.91524 9.28213 -1.12718 -0.024902 0.115688 -0.081272 4.50538 8.71215 15.09436 -0.020655 -0.098499 -0.051368 6.65744 8.31669 14.97390 -0.035204 0.070245 -0.067832 5.24030 6.91244 14.10407 0.054181 -0.095076 -0.031253 13.86756 3.60337 6.66268 -0.093968 0.100586 0.021141 12.20081 2.19992 6.71440 0.216852 -0.040365 0.133940 12.21046 3.92936 8.02325 -0.040428 -0.080990 0.161017 12.25483 0.21049 8.29298 0.211871 0.082682 0.027000 13.34025 0.31016 10.17976 0.056347 0.063572 -0.043700 11.61326 1.57092 9.85474 -0.032441 0.049656 -0.021240 6.20152 1.54674 4.53332 0.260492 0.344007 -0.095377 7.15308 3.48783 4.60887 -0.172369 0.257899 -0.027264 7.80154 2.19680 3.05579 -0.064263 -0.311540 -0.240905 9.36817 5.06782 2.75465 0.026807 0.259069 -0.583893 8.74016 5.48383 4.70712 0.048813 -0.201623 -0.314473 11.29638 0.11961 5.91443 -0.815864 0.048668 -0.039524 1.84598 3.00693 0.04184 0.070880 0.088233 -0.518675 2.17835 1.87988 1.88922 0.413242 -0.191559 0.083131 2.21416 0.87098 -0.02646 -0.183502 0.048369 -0.066829 18.18607 1.65222 2.29101 0.279268 -0.159048 -0.629686 16.75930 -0.05163 0.88833 0.188330 -0.019307 0.075099 0.56172 -0.60561 1.39784 -0.078729 -0.146607 -0.228842 ----------------------------------------------------------------------------------- total drift: -0.025805 -0.065328 0.006431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3554.5900368951 eV energy without entropy= -3554.6770567496 energy(sigma->0) = -3554.61904351 d Force = 0.5492821E+00[ 0.335E+00, 0.764E+00] d Energy = 0.5466360E+00 0.265E-02 d Force = 0.3883442E+03[ 0.387E+03, 0.390E+03] d Ewald = 0.3883416E+03 0.261E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.546636 1 .order -0.549282 -0.763556 -0.335008 (g-gl).g = 0.388E+01 g.g = 0.373E+01 gl.gl = 0.360E+01 g(Force) = 0.373E+01 g(Stress)= 0.000E+00 ortho =-0.673E-01 gamma = 1.07946 trial = 0.20880 opt step = 0.38396 (harmonic = 0.37202) maximal distance =0.07744179 next E = -3554.728991 (d E = -0.68559) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2367582E+00 (-0.1835656E+02) number of electron 1802.0000131 magnetization augmentation part 100.6169088 magnetization free energy = -0.355435327442E+04 energy without entropy= -0.355443717292E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.3940019E+00 (-0.4760039E+00) number of electron 1802.0000131 magnetization augmentation part 100.6469795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 0.8722 free energy = -0.355474727634E+04 energy without entropy= -0.355482969819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1819982E-01 (-0.9761949E-02) number of electron 1802.0000131 magnetization augmentation part 100.6327848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 1.0515 1.7550 free energy = -0.355472907651E+04 energy without entropy= -0.355481090875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.2462095E-02 (-0.1305341E-01) number of electron 1802.0000131 magnetization augmentation part 100.6096190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 2.1425 0.9613 0.5595 free energy = -0.355473153861E+04 energy without entropy= -0.355481270586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3975569E-02 (-0.8114200E-02) number of electron 1802.0000130 magnetization augmentation part 100.6108692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.2896 0.8166 0.8166 0.4734 free energy = -0.355472756304E+04 energy without entropy= -0.355480631919E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 6) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.1042680E-02 (-0.5883670E-03) number of electron 1802.0000130 magnetization augmentation part 100.6153811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.3542 1.0430 1.0430 0.8583 0.4449 free energy = -0.355472652036E+04 energy without entropy= -0.355480430911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.2147537E-03 (-0.3872259E-03) number of electron 1802.0000130 magnetization augmentation part 100.6183106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 2.4101 1.1180 1.1180 0.8611 0.8611 0.4430 free energy = -0.355472630561E+04 energy without entropy= -0.355480325865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 8) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.5422957E-04 (-0.4429016E-04) number of electron 1802.0000130 magnetization augmentation part 100.6191197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 2.4515 1.4268 1.0365 1.0365 1.0781 0.7691 0.4447 free energy = -0.355472625138E+04 energy without entropy= -0.355480231540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 9) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.5895314E-04 (-0.2015724E-04) number of electron 1802.0000130 magnetization augmentation part 100.6190171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 2.5053 1.7755 1.0068 1.0068 1.0398 0.8649 0.8649 0.4442 free energy = -0.355472619242E+04 energy without entropy= -0.355480114929E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 10) --------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) : 0.3157207E-04 (-0.1185609E-04) number of electron 1802.0000130 magnetization augmentation part 100.6185280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 2.5891 1.9191 1.0350 1.0350 0.4443 1.0758 0.8602 0.8602 0.8660 free energy = -0.355472616085E+04 energy without entropy= -0.355480020039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 11) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) : 0.3624057E-04 (-0.3599471E-05) number of electron 1802.0000130 magnetization augmentation part 100.6185269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.9459 2.3504 1.4401 1.0187 1.0187 0.4443 1.0839 0.8592 0.8628 0.8628 free energy = -0.355472612461E+04 energy without entropy= -0.355479926182E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 12) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.5761384E-04 (-0.8090587E-05) number of electron 1802.0000130 magnetization augmentation part 100.6184631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 4.0367 2.5020 1.5870 1.0043 1.0043 1.1755 0.4443 0.9040 0.9040 0.8120 0.8120 free energy = -0.355472606700E+04 energy without entropy= -0.355479767546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 13) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) : 0.5623217E-04 (-0.1986216E-04) number of electron 1802.0000130 magnetization augmentation part 100.6185234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 6.0759 2.5384 1.7237 1.0461 1.0461 1.2111 0.4443 0.9247 0.9247 0.8375 0.8375 0.7216 free energy = -0.355472601077E+04 energy without entropy= -0.355479592014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 14) --------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) : 0.2573365E-04 (-0.2301822E-04) number of electron 1802.0000130 magnetization augmentation part 100.6185477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 7.0141 2.5647 1.7880 1.1474 1.1474 1.0144 1.0144 1.2032 0.4443 0.8725 0.8725 0.8907 0.8180 free energy = -0.355472598503E+04 energy without entropy= -0.355479449768E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 15) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.1767201E-04 (-0.2186351E-04) number of electron 1802.0000130 magnetization augmentation part 100.6184752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 7.0206 2.5650 1.7882 1.1412 1.1412 1.0141 1.0141 1.2075 0.4443 0.8719 0.8719 0.8975 0.8085 0.0241 free energy = -0.355472600270E+04 energy without entropy= -0.355479439313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 16) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.2174929E-06 (-0.4670600E-06) number of electron 1802.0000130 magnetization augmentation part 100.6184752 magnetization free energy = -0.355472600292E+04 energy without entropy= -0.355479438484E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8281 2 -54.7359 3 -54.7706 4 -54.5492 5 -55.9391 6 -54.6025 7 -56.8138 8 -56.8697 9 -55.4022 10 -53.8052 11 -53.8169 12 -53.8158 13 -53.8307 14 -53.9235 15 -54.1684 16 -54.0001 17 -53.6101 18 -53.8511 19 -53.9183 20 -54.1013 21 -55.4025 22 -56.1458 23 -54.6117 24 -54.7774 25 -54.6247 26 -54.8406 27 -54.8072 28 -53.3333 29 -53.2321 30 -57.1088 31 -57.2448 32 -55.4623 33 -54.1667 34 -54.3252 35 -54.2176 36 -54.3689 37 -54.9327 38 -56.3944 39 -54.8788 40 -54.3399 41 -54.1054 42 -54.2958 43 -54.0988 44 -55.3860 45 -60.5871 46 -60.5873 47 -54.7473 48 -54.6956 49 -54.7139 50 -54.5678 51 -56.1300 52 -54.4718 53 -57.0702 54 -56.9498 55 -55.4737 56 -53.6794 57 -53.8552 58 -53.8876 59 -53.7228 60 -54.1429 61 -54.3954 62 -54.3983 63 -54.3213 64 -54.2983 65 -54.2838 66 -54.3649 67 -55.7498 68 -56.2551 69 -54.6008 70 -54.8007 71 -54.8478 72 -55.0183 73 -54.7901 74 -53.3107 75 -53.5087 76 -57.2185 77 -57.1249 78 -55.4974 79 -54.2538 80 -54.3241 81 -54.0306 82 -53.9493 83 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-0.057570 -0.015625 -0.382506 2.80935 12.53881 5.49038 0.008077 -0.111773 0.077560 12.93987 9.39527 2.24623 -0.212059 0.256997 0.247256 11.96979 14.50640 5.83934 -0.174991 -0.073505 -0.407484 10.12064 14.34716 1.56066 0.152973 -0.105299 0.353806 11.06403 4.51738 10.12374 1.566724 0.089452 -1.009536 6.64414 5.40443 10.72111 -0.798249 0.274399 -0.283368 9.28677 7.48967 14.99348 -0.098791 0.058658 -0.184593 4.32260 12.97929 9.22421 -0.046447 -0.106331 -0.061935 3.01930 0.86337 10.92487 -0.126249 -0.418901 -0.102975 0.99034 15.38349 12.71635 -0.601221 -0.471188 0.585127 1.42669 14.15090 16.23849 0.078029 0.036947 -0.040930 0.11991 2.74768 8.34697 0.187323 0.148686 0.179372 7.95174 11.49494 6.37675 0.181946 -0.136911 0.032651 14.21770 13.81861 8.60083 0.010738 -0.099324 0.047674 0.42308 3.68067 15.34451 -0.325861 -0.267770 0.043763 5.21640 1.99377 8.70864 -0.124576 0.057922 -0.051099 14.66673 6.34296 12.33560 0.109651 0.156893 0.148830 10.00181 3.32372 17.08623 0.137759 -0.072912 0.018972 10.80041 14.83080 3.78860 0.221746 -0.514068 -0.357177 17.65878 17.00584 6.61539 0.035669 -0.016894 -0.160501 1.78972 17.51445 12.01503 -0.327810 0.328575 0.381761 8.71069 4.48621 10.09215 0.102252 -0.017128 -0.382120 12.22907 13.07460 14.70954 0.042306 -0.012821 0.060546 13.63886 13.08300 16.38695 0.056301 0.022199 -0.013876 13.62990 14.71175 14.96853 0.041798 -0.055581 0.042603 15.01937 10.15623 13.91063 -0.071471 0.059327 0.041315 13.84542 10.69599 15.67322 0.032596 -0.003004 -0.076509 12.92517 10.75219 13.71443 0.081510 -0.024643 0.081544 2.87305 16.70726 3.59221 0.186022 0.050920 0.246160 3.73953 14.75092 3.38508 0.073822 0.144948 0.157687 2.99706 15.50533 5.39478 0.169950 0.065729 -0.182933 6.02433 16.14715 2.51407 -0.077704 -0.049411 -0.014031 4.81718 -0.40137 3.06635 0.169002 -0.070716 -0.003148 6.81853 17.59483 3.89599 0.223415 -0.044836 0.106223 4.07907 8.47325 18.04840 0.108666 0.003080 -0.038729 6.05766 7.84444 0.43435 -0.052066 0.001268 -0.009753 5.90010 9.29231 -1.14099 -0.045551 -0.011614 -0.028230 4.50402 8.71375 15.08818 -0.032572 -0.105663 -0.060802 6.65400 8.31240 14.96352 -0.003055 0.084845 -0.060861 5.23232 6.91147 14.09679 0.057935 -0.076699 0.017662 13.86678 3.59986 6.67007 -0.099489 0.102185 0.028352 12.20871 2.18648 6.72175 0.179496 -0.032523 0.114667 12.20588 3.91641 8.02792 -0.111845 -0.000382 0.207081 12.26799 0.19972 8.30871 0.198944 0.109370 0.042017 13.34794 0.31431 10.19918 0.036942 0.093861 -0.076318 11.61613 1.56635 9.86062 -0.075778 0.066934 -0.010042 6.20836 1.53800 4.53879 0.249032 0.408610 -0.148294 7.15696 3.49140 4.61280 -0.169761 0.001202 -0.070252 7.80995 2.19672 3.05979 -0.137225 -0.324614 -0.161560 9.36976 5.10043 2.74250 0.049936 0.131778 -0.453214 8.72714 5.50833 4.68749 0.034094 -0.157535 -0.199397 11.29492 0.12354 5.92193 -0.985886 -0.069056 -0.043042 1.84165 2.99222 0.03815 0.126177 -0.036591 -0.478502 2.19081 1.86328 1.89456 0.201489 -0.181563 -0.413372 2.21355 0.84630 -0.03057 -0.297356 0.303241 0.051060 18.19824 1.65418 2.29879 0.220437 -0.252914 -0.658596 16.75433 -0.05715 0.91005 0.153278 -0.031620 -0.036842 0.54807 -0.62078 1.40150 -0.003621 -0.178070 -0.256511 ----------------------------------------------------------------------------------- total drift: -0.006171 -0.084562 -0.018288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3554.7260029209 eV energy without entropy= -3554.7943848413 energy(sigma->0) = -3554.74879689 d Force = 0.1369298E+00[-0.717E-02, 0.281E+00] d Energy = 0.1359660E+00 0.964E-03 d Force = 0.3238001E+03[ 0.323E+03, 0.325E+03] d Ewald = 0.3237990E+03 0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5097434E-01 (-0.3257138E+02) number of electron 1802.0000231 magnetization augmentation part 100.6161581 magnetization free energy = -0.355467502836E+04 energy without entropy= -0.355474501039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.6967083E+00 (-0.8563283E+00) number of electron 1802.0000228 magnetization augmentation part 100.6821323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 0.8448 free energy = -0.355537173668E+04 energy without entropy= -0.355544441005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3369236E-01 (-0.2536729E-01) number of electron 1802.0000229 magnetization augmentation part 100.6587531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 1.0819 1.4185 free energy = -0.355533804432E+04 energy without entropy= -0.355540999924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.3759907E-02 (-0.2740101E-01) number of electron 1802.0000228 magnetization augmentation part 100.6286663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 2.1586 0.9465 0.5546 free energy = -0.355534180423E+04 energy without entropy= -0.355541878684E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 5) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.9817330E-02 (-0.4503317E-02) number of electron 1802.0000229 magnetization augmentation part 100.6259716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 2.3141 0.8637 0.8637 0.6182 free energy = -0.355533198690E+04 energy without entropy= -0.355540679961E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1464377E-02 (-0.1434648E-02) number of electron 1802.0000229 magnetization augmentation part 100.6303394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 2.3372 1.0579 1.0579 0.6657 0.7192 free energy = -0.355533052252E+04 energy without entropy= -0.355540740977E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.2248670E-03 (-0.6650889E-03) number of electron 1802.0000229 magnetization augmentation part 100.6353067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 2.3902 1.0092 1.0092 0.6370 0.8986 0.8986 free energy = -0.355533029765E+04 energy without entropy= -0.355540855468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 8) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.1498803E-03 (-0.1148366E-03) number of electron 1802.0000229 magnetization augmentation part 100.6353253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 2.4509 1.3999 1.0556 1.0556 1.1031 0.6322 0.6322 free energy = -0.355533014777E+04 energy without entropy= -0.355540965166E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 9) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) : 0.1914127E-03 (-0.6215355E-04) number of electron 1802.0000229 magnetization augmentation part 100.6357731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 2.5101 1.7139 0.9911 0.9911 0.9250 0.9250 0.6308 0.6308 free energy = -0.355532995636E+04 energy without entropy= -0.355541126067E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 10) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8856291E-04 (-0.3145904E-04) number of electron 1802.0000229 magnetization augmentation part 100.6353315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 2.5490 1.7706 0.9317 0.9317 1.0089 1.0089 0.6367 0.6367 0.8575 free energy = -0.355532986780E+04 energy without entropy= -0.355541260525E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 11) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) : 0.9008640E-04 (-0.1573710E-04) number of electron 1802.0000229 magnetization augmentation part 100.6355390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 2.7537 2.1601 1.0178 1.0178 1.2259 1.0573 0.8685 0.8685 0.6382 0.6382 free energy = -0.355532977771E+04 energy without entropy= -0.355541367959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 12) --------------------------------------- eigenvalue-minimisations : 3176 total energy-change (2. order) : 0.1412565E-03 (-0.1618593E-04) number of electron 1802.0000229 magnetization augmentation part 100.6356939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 3.9231 2.5149 1.7111 0.9671 0.9671 1.0703 0.9283 0.9283 0.6361 0.6361 0.7678 free energy = -0.355532963645E+04 energy without entropy= -0.355541571079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 13) --------------------------------------- eigenvalue-minimisations : 3128 total energy-change (2. order) : 0.1181889E-03 (-0.4371479E-04) number of electron 1802.0000229 magnetization augmentation part 100.6356832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 4.2936 2.5637 1.7802 1.0217 1.0217 1.1787 0.8116 0.8116 0.8419 0.6355 0.6355 0.7372 free energy = -0.355532951826E+04 energy without entropy= -0.355541798054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 14) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.2756389E-04 (-0.4464207E-04) number of electron 1802.0000229 magnetization augmentation part 100.6355355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 4.6941 2.5771 1.7836 1.0388 1.0388 1.1928 0.8425 0.8425 0.6493 0.6493 0.6030 0.6030 0.4854 free energy = -0.355532954583E+04 energy without entropy= -0.355541816118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7989744E-05 (-0.1801249E-05) number of electron 1802.0000229 magnetization augmentation part 100.6355355 magnetization free energy = -0.355532953784E+04 energy without entropy= -0.355541845432E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8518 2 -54.7597 3 -54.7888 4 -54.5854 5 -55.9804 6 -54.6381 7 -56.8189 8 -56.9030 9 -55.5029 10 -53.8759 11 -53.8888 12 -53.8959 13 -53.8929 14 -54.0173 15 -54.2157 16 -54.0423 17 -53.6561 18 -53.8844 19 -53.9527 20 -54.1332 21 -55.4377 22 -56.1638 23 -54.6253 24 -54.7850 25 -54.6297 26 -54.8492 27 -54.8145 28 -53.3685 29 -53.2697 30 -57.0632 31 -57.2107 32 -55.4394 33 -54.1272 34 -54.2843 35 -54.1923 36 -54.3370 37 -54.9056 38 -56.3739 39 -54.8651 40 -54.3287 41 -54.0983 42 -54.2861 43 -54.0859 44 -55.3694 45 -60.5638 46 -60.5701 47 -54.7263 48 -54.6810 49 -54.7005 50 -54.5561 51 -56.1287 52 -54.4571 53 -57.0718 54 -56.9715 55 -55.4984 56 -53.7149 57 -53.8795 58 -53.9168 59 -53.7635 60 -54.1786 61 -54.4117 62 -54.3978 63 -54.3167 64 -54.2939 65 -54.2837 66 -54.3664 67 -55.7488 68 -56.2517 69 -54.6036 70 -54.7985 71 -54.8412 72 -55.0145 73 -54.7892 74 -53.3437 75 -53.5187 76 -57.2304 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4.07485 8.46814 18.04197 0.029256 0.035474 0.021468 6.05967 7.85593 0.42049 -0.040059 0.039581 -0.006520 5.87994 9.30540 -1.15922 -0.038682 -0.137717 0.047347 4.50188 8.71465 15.07947 -0.071899 -0.090621 -0.077124 6.64949 8.30776 14.94937 0.001263 0.088404 -0.033776 5.22261 6.90935 14.08753 0.058485 -0.053667 0.070843 13.86466 3.59644 6.67998 -0.091262 0.087603 0.027468 12.22095 2.16866 6.73257 0.074268 -0.076798 0.012194 12.19870 3.89960 8.03628 -0.123163 -0.000684 0.158255 12.28728 0.18696 8.32960 0.131527 0.037883 -0.015508 13.35834 0.32074 10.22356 0.021384 0.083603 -0.085639 11.61901 1.56115 9.86813 -0.093328 0.031239 -0.022335 6.22001 1.53117 4.54426 0.099356 0.390028 -0.207891 7.16012 3.49605 4.61713 -0.128202 -0.292478 -0.155771 7.81936 2.19301 3.06319 -0.216878 -0.287394 -0.086490 9.37237 5.14424 2.72170 0.048891 -0.022034 -0.195065 8.71061 5.53839 4.65980 -0.067541 0.067214 0.012753 11.28210 0.12788 5.93119 -1.022541 -0.159622 -0.049515 1.83744 2.97271 0.02807 0.213265 -0.227910 -0.303575 2.20922 1.83970 1.89692 0.146682 -0.113364 -0.654910 2.20948 0.81762 -0.03533 -0.296674 0.487161 0.167288 18.21648 1.65393 2.30159 0.038539 -0.291370 -0.211863 16.74957 -0.06466 0.93784 -0.047035 -0.099939 -0.048303 0.53031 -0.64246 1.40340 0.147906 -0.261487 -0.145779 ----------------------------------------------------------------------------------- total drift: -0.023966 -0.107356 -0.035393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3555.3295378387 eV energy without entropy= -3555.4184543220 energy(sigma->0) = -3555.35917667 d Force = 0.6036629E+00[ 0.337E+00, 0.871E+00] d Energy = 0.6035349E+00 0.128E-03 d Force = 0.4006075E+03[ 0.399E+03, 0.402E+03] d Ewald = 0.4006083E+03-0.793E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.603535 1 .order -0.603663 -0.870762 -0.336564 (g-gl).g = 0.369E+01 g.g = 0.383E+01 gl.gl = 0.373E+01 g(Force) = 0.383E+01 g(Stress)= 0.000E+00 ortho =-0.409E-01 gamma = 0.99050 trial = 0.22961 opt step = 0.37428 (harmonic = 0.37428) maximal distance =0.07458327 next E = -3555.435689 (d E = -0.70969) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1483826E+00 (-0.1293649E+02) number of electron 1802.0000176 magnetization augmentation part 100.6332023 magnetization free energy = -0.355518116324E+04 energy without entropy= -0.355527112518E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.2699380E+00 (-0.3319900E+00) number of electron 1802.0000174 magnetization augmentation part 100.6689428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 0.8551 free energy = -0.355545110126E+04 energy without entropy= -0.355554227373E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1240523E-01 (-0.1150254E-01) number of electron 1802.0000175 magnetization augmentation part 100.6586172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 1.1100 1.2611 free energy = -0.355543869603E+04 energy without entropy= -0.355552944760E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 2872 total energy-change (2. order) :-0.2729256E-02 (-0.1304816E-01) number of electron 1802.0000174 magnetization augmentation part 100.6447656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 2.1439 0.9677 0.4759 free energy = -0.355544142529E+04 energy without entropy= -0.355553621829E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 5) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.5607309E-02 (-0.2961979E-02) number of electron 1802.0000175 magnetization augmentation part 100.6413086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.3137 0.8668 0.8668 0.4807 free energy = -0.355543581798E+04 energy without entropy= -0.355552647565E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1707186E-03 (-0.5695188E-03) number of electron 1802.0000175 magnetization augmentation part 100.6430637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 2.3292 1.0626 1.0626 0.8284 0.4749 free energy = -0.355543564726E+04 energy without entropy= -0.355552681900E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 7) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1277027E-03 (-0.2860586E-03) number of electron 1802.0000175 magnetization augmentation part 100.6465093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 2.3874 0.4758 1.0358 1.0358 0.9239 0.9239 free energy = -0.355543551956E+04 energy without entropy= -0.355552647608E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 8) --------------------------------------- eigenvalue-minimisations : 2896 total energy-change (2. order) : 0.2004391E-04 (-0.3461026E-04) number of electron 1802.0000175 magnetization augmentation part 100.6462798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.4354 1.0533 1.0533 1.3083 1.1374 0.4792 0.7260 free energy = -0.355543549952E+04 energy without entropy= -0.355552665948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 9) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.4047150E-05 (-0.1475033E-04) number of electron 1802.0000175 magnetization augmentation part 100.6463076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 2.4962 1.6094 1.0019 1.0019 1.0347 0.4784 0.7787 0.7787 free energy = -0.355543549547E+04 energy without entropy= -0.355552660834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 10) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3346941E-09 (-0.2906393E-05) number of electron 1802.0000175 magnetization augmentation part 100.6463076 magnetization free energy = -0.355543549547E+04 energy without entropy= -0.355552664068E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8557 2 -54.7633 3 -54.7896 4 -54.5952 5 -55.9909 6 -54.6472 7 -56.8161 8 -56.9174 9 -55.5278 10 -53.8916 11 -53.9059 12 -53.9149 13 -53.9080 14 -54.0425 15 -54.2316 16 -54.0613 17 -53.6785 18 -53.9015 19 -53.9708 20 -54.1510 21 -55.4568 22 -56.1818 23 -54.6405 24 -54.7969 25 -54.6412 26 -54.8640 27 -54.8278 28 -53.3788 29 -53.2854 30 -57.0507 31 -57.2020 32 -55.4410 33 -54.1194 34 -54.2740 35 -54.1933 36 -54.3329 37 -54.9029 38 -56.3680 39 -54.8561 40 -54.3222 41 -54.0919 42 -54.2800 43 -54.0752 44 -55.3562 45 -60.5556 46 -60.5662 47 -54.7001 48 -54.6553 49 -54.6813 50 -54.5339 51 -56.1118 52 -54.4338 53 -57.0636 54 -56.9786 55 -55.4821 56 -53.7134 57 -53.8763 58 -53.9100 59 -53.7622 60 -54.1699 61 -54.4066 62 -54.3876 63 -54.3034 64 -54.2828 65 -54.2751 66 -54.3597 67 -55.7401 68 -56.2437 69 -54.5993 70 -54.7914 71 -54.8315 72 -55.0066 73 -54.7830 74 -53.3488 75 -53.5181 76 -57.2322 77 -57.1317 78 -55.5183 79 -54.2822 80 -54.3497 81 -54.0470 82 -53.9582 83 -54.7695 84 -55.9331 85 -54.7968 86 -54.3135 87 -54.1977 88 -54.3331 89 -54.1876 90 -55.5309 91 -60.1535 92 -60.2161 93 -54.8998 94 -54.7579 95 -54.7838 96 -54.7894 97 -56.3957 98 -54.6605 99 -57.1985 100 -57.1863 101 -55.9213 102 -54.4553 103 -54.4732 104 -54.5485 105 -54.4859 106 -54.5665 107 -54.7689 108 -54.7347 109 -54.4010 110 -54.4326 111 -54.5501 112 -54.6619 113 -56.0821 114 -56.4686 115 -54.8243 116 -54.6376 117 -54.8571 118 -55.3171 119 -55.0734 120 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15.57354 -76.25332 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 19.7338167 22.9246884 59.4612002 -0.6051581 15.4714633 -13.2031185 in kB 5.1529332 5.9861400 15.5266262 -0.1580201 4.0399391 -3.4476244 external PRESSURE = 8.8885665 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.36489 0.32479 10.23892 0.011108 0.079736 -0.092330 11.62082 1.55788 9.87287 -0.101635 0.006239 -0.029351 6.22735 1.52687 4.54771 -0.006788 0.375842 -0.243265 7.16211 3.49898 4.61986 -0.105012 -0.465492 -0.208591 7.82529 2.19067 3.06534 -0.268126 -0.264344 -0.041540 9.37402 5.17184 2.70859 0.050644 -0.109767 -0.047273 8.70020 5.55733 4.64235 -0.143412 0.219139 0.151260 11.27402 0.13061 5.93703 -1.043775 -0.212000 -0.052107 1.83478 2.96041 0.02171 0.265233 -0.353708 -0.192600 2.22082 1.82485 1.89841 0.106952 -0.073911 -0.808822 2.20691 0.79954 -0.03833 -0.294422 0.597672 0.235291 18.22798 1.65378 2.30335 -0.076376 -0.328014 0.084366 16.74658 -0.06940 0.95534 -0.146137 -0.142477 -0.067576 0.51912 -0.65612 1.40460 0.232397 -0.306287 -0.103993 ----------------------------------------------------------------------------------- total drift: -0.006669 -0.128032 -0.033370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3555.4354954682 eV energy without entropy= -3555.5266406836 energy(sigma->0) = -3555.46587721 d Force = 0.1064361E+00[ 0.825E-03, 0.212E+00] d Energy = 0.1059576E+00 0.478E-03 d Force = 0.2507450E+03[ 0.250E+03, 0.251E+03] d Ewald = 0.2507452E+03-0.267E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7607543E-01 (-0.3386582E+02) number of electron 1802.0000065 magnetization augmentation part 100.6561477 magnetization free energy = -0.355535942004E+04 energy without entropy= -0.355545075409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.7098999E+00 (-0.8739983E+00) number of electron 1802.0000066 magnetization augmentation part 100.7267630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 0.8552 free energy = -0.355606931991E+04 energy without entropy= -0.355615920586E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.3524070E-01 (-0.2065372E-01) number of electron 1802.0000067 magnetization augmentation part 100.7024069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 1.0480 1.7290 free energy = -0.355603407921E+04 energy without entropy= -0.355612329200E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.3447418E-03 (-0.2103503E-01) number of electron 1802.0000067 magnetization augmentation part 100.6663373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 2.1818 0.9171 0.6391 free energy = -0.355603442395E+04 energy without entropy= -0.355612693713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 5) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.5069006E-02 (-0.9073347E-02) number of electron 1802.0000067 magnetization augmentation part 100.6694298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 2.3051 0.7954 0.7954 0.6240 free energy = -0.355602935495E+04 energy without entropy= -0.355611870638E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 6) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) : 0.1693702E-02 (-0.1473408E-02) number of electron 1802.0000067 magnetization augmentation part 100.6762185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.3575 1.0267 1.0267 0.8189 0.5097 free energy = -0.355602766124E+04 energy without entropy= -0.355611642484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 7) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2664317E-03 (-0.7471578E-03) number of electron 1802.0000067 magnetization augmentation part 100.6788482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 2.3880 1.0788 1.0788 0.7878 0.7878 0.4988 free energy = -0.355602739481E+04 energy without entropy= -0.355611633346E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.4214153E-04 (-0.1111012E-03) number of electron 1802.0000067 magnetization augmentation part 100.6809227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 2.4496 1.4255 1.0038 1.0038 1.0900 0.6025 0.5022 free energy = -0.355602735267E+04 energy without entropy= -0.355611595024E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.3757240E-04 (-0.3432833E-04) number of electron 1802.0000067 magnetization augmentation part 100.6812658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.4953 1.6440 1.0210 1.0210 1.0031 0.5023 0.6984 0.6984 free energy = -0.355602731510E+04 energy without entropy= -0.355611593984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 10) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.4160451E-05 (-0.1048487E-04) number of electron 1802.0000067 magnetization augmentation part 100.6806918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.5529 1.8190 0.9882 0.9882 1.0430 0.9470 0.9470 0.5028 0.6185 free energy = -0.355602731926E+04 energy without entropy= -0.355611591791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.3512003E-05 (-0.2622632E-05) number of electron 1802.0000067 magnetization augmentation part 100.6806918 magnetization free energy = -0.355602731575E+04 energy without entropy= -0.355611585107E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8193 2 -54.7142 3 -54.7580 4 -54.5790 5 -55.9635 6 -54.6280 7 -56.8633 8 -56.8975 9 -55.5305 10 -53.8965 11 -53.9105 12 -53.9229 13 -53.9114 14 -54.0541 15 -54.2402 16 -54.0599 17 -53.6782 18 -53.8873 19 -53.9702 20 -54.1454 21 -55.4580 22 -56.1805 23 -54.6300 24 -54.7914 25 -54.6340 26 -54.8490 27 -54.8103 28 -53.3861 29 -53.3018 30 -57.0409 31 -57.1952 32 -55.4409 33 -54.1186 34 -54.2682 35 -54.2042 36 -54.3391 37 -54.9038 38 -56.3581 39 -54.8486 40 -54.3134 41 -54.0832 42 -54.2733 43 -54.0663 44 -55.3592 45 -60.5526 46 -60.5647 47 -54.7148 48 -54.6618 49 -54.6846 50 -54.5375 51 -56.1055 52 -54.4267 53 -57.0458 54 -56.9631 55 -55.4472 56 -53.6913 57 -53.8588 58 -53.8885 59 -53.7379 60 -54.1408 61 -54.3853 62 -54.3569 63 -54.2708 64 -54.2493 65 -54.2626 66 -54.3342 67 -55.7168 68 -56.2415 69 -54.6068 70 -54.7862 71 -54.8295 72 -55.0034 73 -54.7879 74 -53.3442 75 -53.5226 76 -57.2304 77 -57.1334 78 -55.5180 79 -54.2817 80 -54.3453 81 -54.0478 82 -53.9554 83 -54.7641 84 -55.9115 85 -54.7867 86 -54.3086 87 -54.1934 88 -54.3165 89 -54.1742 90 -55.5208 91 -60.1360 92 -60.2241 93 -54.8915 94 -54.7416 95 -54.7828 96 -54.7796 97 -56.3924 98 -54.6510 99 -57.2138 100 -57.1611 101 -55.9237 102 -54.4529 103 -54.4641 104 -54.5444 105 -54.4814 106 -54.5583 107 -54.7527 108 -54.7257 109 -54.3969 110 -54.4242 111 -54.5395 112 -54.6528 113 -56.0722 114 -56.4698 115 -54.8257 116 -54.6476 117 -54.8783 118 -55.3289 119 -55.0893 120 -53.6835 121 -53.8231 122 -57.5475 123 -56.9357 124 -56.0519 125 -54.6226 126 -54.7145 127 -54.9375 128 -54.8572 129 -55.4941 130 -56.6020 131 -55.0946 132 -54.5674 133 -54.5093 134 -54.3206 135 -54.2204 136 -55.7180 137 -60.4103 138 -60.5023 139 -55.2520 140 -54.7878 141 -54.6400 142 -55.0088 143 -56.4271 144 -54.6228 145 -57.1364 146 -57.5025 147 -55.7071 148 -54.2183 149 -54.0900 150 -53.8855 151 -53.9682 152 -54.2120 153 -54.3911 154 -54.1410 155 -54.0772 156 -54.1236 157 -53.9916 158 -54.0957 159 -55.6026 160 -56.2485 161 -54.9005 162 -54.9047 163 -54.8755 164 -55.0480 165 -54.8542 166 -53.5323 167 -53.4441 168 -57.1590 169 -57.0870 170 -55.3265 171 -54.0518 172 -54.0024 173 -54.0063 174 -53.9506 175 -54.4883 176 -55.8028 177 -54.5331 178 -54.2120 179 -54.1020 180 -54.0194 181 -53.8897 182 -55.2779 183 -60.0928 184 -60.1562 185 -54.7480 186 -54.5821 187 -54.5657 188 -54.5394 189 -55.9539 190 -54.5336 191 -56.8765 192 -56.9163 193 -55.5364 194 -54.1222 195 -54.1510 196 -54.2852 197 -54.1815 198 -54.3195 199 -54.4567 200 -54.5711 201 -54.4811 202 -54.6486 203 -54.3874 204 -54.5320 205 -56.0718 206 -56.4617 207 -54.7649 208 -54.7741 209 -55.1692 210 -55.3219 211 -54.8236 212 -53.3321 213 -53.4643 214 -57.6020 215 -57.1014 216 -55.5734 217 -54.0632 218 -55.9184 219 -54.3651 220 -54.3551 221 -55.0716 222 -55.4483 223 -54.7870 224 -54.4955 225 -54.3723 226 -54.1503 227 -53.9618 228 -55.5668 229 -57.9406 230 -60.0427 231 -55.0533 232 -54.7125 233 -54.4776 234 -54.8287 235 -56.0229 236 -54.4307 237 -56.9852 238 -57.2520 239 -55.3836 240 -53.8511 241 -53.8241 242 -53.9436 243 -53.9189 244 -53.8860 245 -54.1503 246 -54.2177 247 -54.0881 248 -54.1482 249 -54.1006 250 -54.1827 251 -55.5031 252 -56.2104 253 -54.7713 254 -54.8262 255 -54.9444 256 -55.1902 257 -55.1161 258 -53.3662 259 -53.4446 260 -57.4690 261 -57.5197 262 -56.2427 263 -54.9522 264 -55.2078 265 -54.7259 266 -55.0926 267 -55.5697 268 -56.3551 269 -54.5562 270 -53.9001 271 -53.9782 272 -54.2695 273 -54.1436 274 -54.2943 275 -57.1703 276 -59.6435 277 -37.9348 278 -37.6446 279 -37.8340 280 -37.2350 281 -37.5299 282 -37.6426 283 -37.4423 284 -37.3954 285 -37.3222 286 -37.4507 287 -37.7085 288 -37.8336 289 -37.7280 290 -37.8893 291 -36.7705 292 -36.7529 293 -36.8658 294 -37.1808 295 -36.9424 296 -36.9654 297 -37.7207 298 -37.3937 299 -37.3352 300 -37.6165 301 -37.2433 302 -37.7592 303 -37.6125 304 -37.2353 305 -37.8074 306 -37.9573 307 -37.8435 308 -37.3498 309 -37.0550 310 -37.5330 311 -37.2161 312 -37.7897 313 -37.5766 314 -37.6641 315 -37.8262 316 -37.8223 317 -37.9625 318 -38.0692 319 -36.6987 320 -36.8132 321 -37.0076 322 -37.2107 323 -37.0342 324 -37.4154 325 -37.5895 326 -37.4469 327 -37.1500 328 -37.3525 329 -37.2177 330 -37.4486 331 -37.6878 332 -37.3551 333 -37.7407 334 -38.1321 335 -37.9797 336 -37.9338 337 -37.9668 338 -38.1295 339 -37.8141 340 -37.7500 341 -37.6352 342 -37.6897 343 -38.0692 344 -37.5467 345 -38.2461 346 -38.0272 347 -37.1933 348 -37.2294 349 -37.1347 350 -37.1154 351 -37.2925 352 -37.1211 353 -38.0139 354 -38.2375 355 -38.0684 356 -37.7754 357 -37.6098 358 -37.5701 359 -37.7591 360 -37.4069 361 -38.0729 362 -38.0388 363 -38.1472 364 -37.4957 365 -37.7400 366 -36.9650 367 -37.1981 368 -37.5658 369 -37.5231 370 -37.4363 371 -37.7907 372 -38.0293 373 -38.3267 374 -38.0232 375 -37.1705 376 -37.0356 377 -37.0748 378 -37.1060 379 -36.9378 380 -37.0516 381 -37.4942 382 -37.2661 383 -37.6815 384 -37.4260 385 -37.2684 386 -37.4576 387 -37.5506 388 -37.2522 389 -37.4973 390 -37.8200 391 -37.8806 392 -37.6302 393 -37.5591 394 -37.7898 395 -37.5977 396 -38.2424 397 -37.7850 398 -37.7894 399 -37.9026 400 -37.8796 401 -38.3538 402 -38.1894 403 -36.7453 404 -36.9740 405 -37.0433 406 -37.0877 407 -37.1840 408 -36.9837 409 -37.7133 410 -37.2596 411 -37.5735 412 -37.4978 413 -37.6639 414 -37.6664 415 -37.4835 416 -37.4335 417 -37.7221 418 -38.0351 419 -37.4269 420 -37.1662 421 -37.4946 422 -37.4286 423 -37.2708 424 -37.5544 425 -37.3506 426 -37.3193 427 -37.5866 428 -37.8811 429 -37.8936 430 -38.1139 431 -36.6589 432 -36.7427 433 -36.6966 434 -36.9255 435 -36.9158 436 -36.9916 437 -38.6877 438 -38.3700 439 -37.9339 440 -38.2189 441 -37.3367 442 -37.0045 443 -37.7487 444 -37.6658 445 -39.8281 446 -37.5837 447 -75.5902 448 -75.5720 449 -77.1857 450 -77.1210 451 -75.8650 452 -75.7461 453 -75.7875 454 -75.7451 455 -77.4309 456 -77.3074 457 -75.8606 458 -75.9774 459 -75.9788 460 -75.9508 461 -77.7412 462 -77.6047 463 -73.9248 464 -76.2970 465 -75.8752 466 -76.1253 467 -77.5585 468 -77.4024 469 -75.8626 470 -75.9009 471 -75.6601 472 -75.6456 473 -77.0379 474 -77.5518 475 -75.9249 476 -76.2403 477 -75.6893 478 -75.8849 479 -76.9168 480 -76.7912 481 -76.2717 482 -76.2166 483 -70.6758 484 -69.9405 485 -70.6936 486 -70.5910 487 -71.0401 488 -70.6625 489 -70.6365 490 -70.7673 491 -70.8657 492 -70.3987 493 -71.0951 494 -70.6465 495 -82.4146 496 -82.3558 497 -82.5273 498 -82.4998 499 -82.4000 500 -82.2349 501 -82.0436 502 -82.1125 503 -82.1370 504 -82.1502 505 -81.9943 506 -82.2121 507 -82.4112 508 -82.2535 509 -82.1035 510 -82.1805 511 -82.2698 512 -82.2551 513 -82.0225 514 -82.2766 515 -81.9929 516 -81.8636 517 -81.8772 518 -82.0130 519 -82.0339 520 -81.9076 521 -82.1425 522 -82.2420 523 -82.6489 524 -79.8821 525 -81.8216 526 -81.5109 527 -81.5569 528 -80.5646 529 -79.6620 530 -79.2472 E-fermi : -0.3720 XC(G=0): -7.3335 alpha+bet : -6.2612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.9063 2.00000 2 -28.7484 2.00000 3 -28.7172 2.00000 4 -28.6938 2.00000 5 -28.6709 2.00000 6 -28.5559 2.00000 7 -28.4651 2.00000 8 -28.3906 2.00000 9 -28.3362 2.00000 10 -28.1453 2.00000 11 -27.9676 2.00000 12 -26.5793 2.00000 13 -26.5392 2.00000 14 -26.4702 2.00000 15 -26.4485 2.00000 16 -26.4185 2.00000 17 -26.4124 2.00000 18 -26.3793 2.00000 19 -26.3557 2.00000 20 -26.3345 2.00000 21 -26.3295 2.00000 22 -26.3248 2.00000 23 -26.2898 2.00000 24 -26.1625 2.00000 25 -26.1527 2.00000 26 -26.1309 2.00000 27 -26.0505 2.00000 28 -26.0500 2.00000 29 -25.9644 2.00000 30 -25.9270 2.00000 31 -25.9024 2.00000 32 -25.6949 2.00000 33 -25.3526 2.00000 34 -24.6791 2.00000 35 -23.9497 2.00000 36 -23.2389 2.00000 37 -23.1631 2.00000 38 -22.9642 2.00000 39 -22.9495 2.00000 40 -22.7780 2.00000 41 -22.7666 2.00000 42 -22.7660 2.00000 43 -22.7558 2.00000 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component: 1 10.014 13.312 0.000 0.000 0.001 -0.002 -0.001 -0.003 13.312 17.696 0.000 0.001 0.001 -0.003 -0.002 -0.004 0.000 0.000 -4.163 -0.001 0.002 8.144 0.001 -0.003 0.000 0.001 -0.001 -4.170 -0.002 0.001 8.155 0.004 0.001 0.001 0.002 -0.002 -4.163 -0.003 0.004 8.145 -0.002 -0.003 8.144 0.001 -0.003 -18.057 0.000 0.002 -0.001 -0.002 0.001 8.155 0.004 0.000 -18.073 -0.005 -0.003 -0.004 -0.003 0.004 8.145 0.002 -0.005 -18.062 total augmentation occupancy for first ion, spin component: 1 8.458 -3.813 0.287 -0.072 0.083 0.044 -0.006 0.017 -3.813 1.795 -0.172 0.037 -0.063 -0.023 0.001 -0.011 0.287 -0.172 1.647 0.134 -0.209 0.140 0.018 -0.033 -0.072 0.037 0.134 1.860 0.129 0.018 0.176 0.023 0.083 -0.063 -0.209 0.129 1.406 -0.033 0.023 0.111 0.044 -0.023 0.140 0.018 -0.033 0.013 0.002 -0.004 -0.006 0.001 0.018 0.176 0.023 0.002 0.018 0.003 0.017 -0.011 -0.033 0.023 0.111 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 19933.44268-10583.28224 4747.23649 -2651.99270 1561.16933 655.53353 Hartree 47556.84648 14932.00026 32834.82742 -555.63758 1061.40376 123.84719 E(xc) -7456.49486 -7441.79471 -7455.61144 -11.88746 1.17554 3.72840 Local -90150.49945-26763.11258-60244.38610 2994.08057 -2630.66607 -725.17042 n-local -3895.76335 -3913.69922 -3922.71528 9.21142 8.42263 3.69983 augment 805.16545 806.61243 810.98035 1.96135 0.47730 1.14193 Kinetic 30855.76605 30614.77582 30918.70831 213.36018 14.45901 -74.51793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 20.8343873 23.8711505 61.4111301 -0.9042313 16.4414852 -11.7374682 in kB 5.4403164 6.2332821 16.0357958 -0.2361147 4.2932331 -3.0649109 external PRESSURE = 9.2364647 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.725E+02 -.990E+02 -.797E+02 0.715E+02 0.983E+02 0.793E+02 0.997E+00 0.876E+00 0.371E+00 0.746E-04 -.165E-03 0.366E-02 -.844E+02 -.259E+03 -.130E+03 0.841E+02 0.260E+03 0.130E+03 0.350E+00 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8.90159 16.25216 0.035436 0.069377 0.004060 13.30076 5.58692 14.09298 0.087519 0.221955 -0.051745 16.56138 7.37334 11.30512 0.058767 0.089031 -0.272995 17.69596 17.70612 4.35336 0.025953 0.146213 -0.144320 18.19253 15.72419 8.54339 -0.026504 -0.092937 0.246001 2.80849 12.52740 5.50474 -0.131026 -0.028899 0.036545 12.92938 9.40068 2.26663 -0.048491 -0.025836 0.001586 11.96550 14.51422 5.84729 0.061502 0.270578 0.449631 10.12143 14.33766 1.57699 -0.170382 0.139095 -0.165325 11.04431 4.55090 10.10525 -0.555412 0.120729 0.327546 6.61218 5.42935 10.72320 0.153505 -0.021357 -0.012685 9.26782 7.49717 14.98194 -0.049182 0.102989 0.052926 4.31893 12.95586 9.21574 0.049190 -0.145964 0.002632 2.99211 0.84076 10.87845 0.057778 0.001203 -0.244561 0.95671 15.36440 12.65259 0.137853 0.261821 -0.167151 1.45054 14.14537 16.20348 0.130208 -0.057860 0.066512 0.19018 2.79209 8.38435 0.099896 0.139006 0.034926 7.93779 11.47911 6.40757 0.128730 0.066045 -0.046291 14.20643 13.80717 8.62193 -0.006951 0.058758 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3.04038 0.030499 -0.077598 -0.077501 6.80903 17.57179 3.82764 0.077016 -0.277370 -0.004206 4.06773 8.46054 18.03228 -0.097685 0.099988 0.107553 6.06246 7.87535 0.39796 -0.017098 0.102766 0.014860 5.84679 9.32390 -1.18759 0.007019 -0.194416 0.115986 4.49719 8.71513 15.06426 -0.151429 -0.053126 -0.096854 6.64218 8.30140 14.92623 -0.065441 0.075514 0.016127 5.20759 6.90544 14.07384 0.033570 -0.044312 0.099667 13.86014 3.59184 6.69641 -0.075086 0.043675 0.051866 12.24096 2.13850 6.74952 -0.025989 -0.110366 -0.091065 12.18544 3.87234 8.05143 -0.070477 -0.076516 0.059676 12.31973 0.16623 8.36288 0.050784 -0.028948 -0.081112 13.37533 0.33216 10.26191 0.017292 0.073031 -0.072517 11.62240 1.55280 9.87995 -0.042459 -0.047752 -0.060425 6.23881 1.52479 4.55009 -0.205083 0.290803 -0.259677 7.16392 3.49777 4.62154 -0.038808 -0.454699 -0.238245 7.83127 2.18371 3.06819 -0.270365 -0.184495 -0.030175 9.37724 5.21387 2.68740 0.035080 -0.097325 0.051133 8.68204 5.58985 4.61680 -0.244522 0.428492 0.254071 11.24830 0.13227 5.94556 -0.867336 -0.201401 -0.031919 1.83391 2.93668 0.00932 0.288772 -0.491013 0.020746 2.24039 1.80058 1.89066 0.194324 -0.021372 -0.573005 2.19920 0.77858 -0.04011 -0.181761 0.435937 0.207159 18.24509 1.64944 2.30718 -0.213422 -0.331623 0.580891 16.74004 -0.07862 0.98203 -0.195156 -0.182138 -0.059324 0.50441 -0.68141 1.40519 0.320326 -0.345787 -0.034356 ----------------------------------------------------------------------------------- total drift: -0.004408 -0.133038 0.042253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3556.0273157463 eV energy without entropy= -3556.1158510729 energy(sigma->0) = -3556.05682752 d Force = 0.5891885E+00[ 0.306E+00, 0.872E+00] d Energy = 0.5918203E+00-0.263E-02 d Force = 0.3935766E+03[ 0.392E+03, 0.395E+03] d Ewald = 0.3935855E+03-0.892E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.591820 1 .order -0.589189 -0.872076 -0.306301 (g-gl).g = 0.337E+01 g.g = 0.337E+01 gl.gl = 0.383E+01 g(Force) = 0.337E+01 g(Stress)= 0.000E+00 ortho = 0.571E-02 gamma = 0.87980 trial = 0.25855 opt step = 0.39283 (harmonic = 0.39852) maximal distance =0.06875842 next E = -3556.107225 (d E = -0.67173) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9834814E-01 (-0.9145205E+01) number of electron 1801.9999962 magnetization augmentation part 100.6850401 magnetization free energy = -0.355592897112E+04 energy without entropy= -0.355601747371E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.1871103E+00 (-0.2307095E+00) number of electron 1801.9999962 magnetization augmentation part 100.7157180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 0.8675 free energy = -0.355611608146E+04 energy without entropy= -0.355620336800E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) : 0.9034378E-02 (-0.5374384E-02) number of electron 1801.9999963 magnetization augmentation part 100.7075866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 1.0497 1.7571 free energy = -0.355610704708E+04 energy without entropy= -0.355619418802E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1589518E-03 (-0.5471118E-02) number of electron 1801.9999962 magnetization augmentation part 100.6922226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 2.1954 0.9219 0.6502 free energy = -0.355610688813E+04 energy without entropy= -0.355619430229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 5) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1030852E-02 (-0.2823855E-02) number of electron 1801.9999963 magnetization augmentation part 100.6954110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 2.3144 0.8100 0.8100 0.5904 free energy = -0.355610585728E+04 energy without entropy= -0.355619293216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 6) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4783662E-03 (-0.3910461E-03) number of electron 1801.9999963 magnetization augmentation part 100.6975658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.3677 1.0469 1.0469 0.8467 0.4989 free energy = -0.355610537891E+04 energy without entropy= -0.355619200341E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.5327302E-04 (-0.1811968E-03) number of electron 1801.9999963 magnetization augmentation part 100.6984641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.4045 1.1050 1.1050 0.8302 0.8302 0.4935 free energy = -0.355610532564E+04 energy without entropy= -0.355619196750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 8) --------------------------------------- eigenvalue-minimisations : 2712 total energy-change (2. order) : 0.7807874E-05 (-0.2957032E-04) number of electron 1801.9999963 magnetization augmentation part 100.6995391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 2.4376 1.2120 1.2120 0.9852 0.9852 0.5379 0.4995 free energy = -0.355610531783E+04 energy without entropy= -0.355619172920E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 9) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) : 0.1187468E-04 (-0.1130043E-04) number of electron 1801.9999963 magnetization augmentation part 100.6994209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.4812 1.5826 1.0442 1.0442 1.0397 0.7085 0.4847 0.5621 free energy = -0.355610530596E+04 energy without entropy= -0.355619174290E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 10) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.8657953E-06 (-0.3470534E-05) number of electron 1801.9999963 magnetization augmentation part 100.6994209 magnetization free energy = -0.355610530682E+04 energy without entropy= -0.355619168970E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7994 2 -54.6863 3 -54.7406 4 -54.5693 5 -55.9475 6 -54.6168 7 -56.8949 8 -56.8859 9 -55.5274 10 -53.8959 11 -53.9099 12 -53.9237 13 -53.9108 14 -54.0564 15 -54.2429 16 -54.0578 17 -53.6767 18 -53.8790 19 -53.9688 20 -54.1415 21 -55.4577 22 -56.1802 23 -54.6250 24 -54.7892 25 -54.6307 26 -54.8421 27 -54.8021 28 -53.3884 29 -53.3095 30 -57.0372 31 -57.1932 32 -55.4429 33 -54.1204 34 -54.2672 35 -54.2123 36 -54.3447 37 -54.9062 38 -56.3538 39 -54.8441 40 -54.3082 41 -54.0779 42 -54.2693 43 -54.0608 44 -55.3598 45 -60.5520 46 -60.5647 47 -54.7213 48 -54.6639 49 -54.6856 50 -54.5381 51 -56.1006 52 -54.4221 53 -57.0356 54 -56.9544 55 -55.4259 56 -53.6777 57 -53.8478 58 -53.8748 59 -53.7229 60 -54.1230 61 -54.3731 62 -54.3402 63 -54.2527 64 -54.2309 65 -54.2553 66 -54.3202 67 -55.7038 68 -56.2396 69 -54.6099 70 -54.7829 71 -54.8279 72 -55.0011 73 -54.7898 74 -53.3417 75 -53.5244 76 -57.2290 77 -57.1338 78 -55.5173 79 -54.2809 80 -54.3424 81 -54.0478 82 -53.9535 83 -54.7608 84 -55.8998 85 -54.7808 86 -54.3053 87 -54.1902 88 -54.3072 89 -54.1664 90 -55.5147 91 -60.1264 92 -60.2286 93 -54.8868 94 -54.7327 95 -54.7823 96 -54.7740 97 -56.3904 98 -54.6459 99 -57.2216 100 -57.1473 101 -55.9245 102 -54.4513 103 -54.4591 104 -54.5418 105 -54.4788 106 -54.5537 107 -54.7439 108 -54.7209 109 -54.3946 110 -54.4198 111 -54.5338 112 -54.6479 113 -56.0669 114 -56.4706 115 -54.8271 116 -54.6529 117 -54.8896 118 -55.3351 119 -55.0978 120 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12.95061 9.21399 0.068513 -0.136502 0.016226 2.98742 0.83848 10.86823 0.008269 -0.262932 -0.230076 0.95183 15.36265 12.63828 -0.017122 0.134893 -0.021316 1.45645 14.14436 16.19723 0.039198 -0.095647 0.019247 0.20423 2.80144 8.39173 0.125993 0.114558 0.047118 7.93607 11.47603 6.41362 0.063948 0.096646 -0.069555 14.20404 13.80471 8.62698 0.012437 0.117647 -0.131912 0.42062 3.68929 15.31350 -0.250269 0.660050 -0.117565 5.22141 2.00828 8.67960 -0.128370 0.043877 -0.018045 14.66892 6.37827 12.32484 0.006529 0.050882 -0.007347 9.98767 3.33592 17.10233 -0.029862 -0.020153 0.055080 10.79952 14.81955 3.79841 -0.016776 0.295700 -0.032576 17.68183 16.99576 6.64171 -0.020292 0.086682 -0.067297 1.77603 17.49353 11.96745 0.021284 -0.227389 -0.563571 8.68132 4.52335 10.08166 0.160116 0.129510 0.351983 12.24213 13.09858 14.73302 -0.040955 -0.040249 0.079230 13.65734 13.11162 16.40715 0.029731 -0.003972 0.099071 13.63904 14.73273 14.98759 0.074355 -0.027909 0.005749 14.97723 10.14234 13.95691 0.073231 0.041916 -0.012542 13.81379 10.72201 15.70525 0.028019 -0.033214 0.082415 12.90448 10.77906 13.74550 -0.014278 -0.012582 0.010609 2.83955 16.68532 3.64786 0.026499 0.095843 0.051358 3.73041 14.73672 3.40083 -0.110942 -0.052011 -0.084590 3.02065 15.45301 5.41820 -0.119074 0.066939 0.093073 5.94730 16.08269 2.48300 0.045209 0.002837 0.036487 4.79429 -0.43279 3.03501 -0.000393 -0.083006 -0.082392 6.80804 17.56665 3.81442 0.007065 -0.339659 -0.030761 4.06542 8.45828 18.02935 -0.136445 0.121529 0.132633 6.06325 7.88167 0.39079 -0.008120 0.123414 0.025126 5.83617 9.32922 -1.19635 0.028541 -0.185774 0.129029 4.49545 8.71509 15.05922 -0.179108 -0.039204 -0.101512 6.63986 8.29961 14.91884 -0.098795 0.067452 0.031385 5.20297 6.90410 14.06975 0.021774 -0.046312 0.099703 13.85848 3.59057 6.70170 -0.069821 0.026186 0.062078 12.24735 2.12867 6.75478 -0.045268 -0.109634 -0.112057 12.18091 3.86368 8.05656 -0.039133 -0.113732 0.023492 12.33027 0.15964 8.37333 0.028213 -0.041884 -0.096583 13.38075 0.33598 10.27386 0.018054 0.070645 -0.071721 11.62323 1.55017 9.88363 -0.010310 -0.076499 -0.075231 6.24476 1.52371 4.55133 -0.312984 0.244700 -0.267784 7.16487 3.49715 4.62242 -0.004711 -0.448102 -0.253648 7.83437 2.18009 3.06967 -0.272433 -0.142150 -0.025657 9.37892 5.23570 2.67639 0.026219 -0.092254 0.107207 8.67260 5.60674 4.60353 -0.300872 0.533465 0.308259 11.23494 0.13313 5.94998 -0.766911 -0.189292 -0.018585 1.83346 2.92435 0.00288 0.302396 -0.551176 0.127083 2.25056 1.78797 1.88663 0.242870 0.006307 -0.445333 2.19519 0.76769 -0.04103 -0.126949 0.354023 0.193255 18.25399 1.64718 2.30917 -0.283861 -0.329624 0.858128 16.73665 -0.08340 0.99589 -0.217647 -0.199337 -0.057611 0.49678 -0.69455 1.40550 0.366569 -0.368377 0.003501 ----------------------------------------------------------------------------------- total drift: 0.036037 -0.123022 0.008398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3556.1053068238 eV energy without entropy= -3556.1916896975 energy(sigma->0) = -3556.13410112 d Force = 0.7777990E-01[-0.352E-02, 0.159E+00] d Energy = 0.7799108E-01-0.211E-03 d Force = 0.2030204E+03[ 0.203E+03, 0.204E+03] d Ewald = 0.2030217E+03-0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9117954E-01 (-0.3398309E+02) number of electron 1801.9999863 magnetization augmentation part 100.6792312 magnetization free energy = -0.355601412641E+04 energy without entropy= -0.355609963428E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.7168376E+00 (-0.8867184E+00) number of electron 1801.9999863 magnetization augmentation part 100.7330479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 0.8518 free energy = -0.355673096398E+04 energy without entropy= -0.355681791014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.3453099E-01 (-0.2457678E-01) number of electron 1801.9999864 magnetization augmentation part 100.7166680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.0665 1.4693 free energy = -0.355669643299E+04 energy without entropy= -0.355677863408E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.6940615E-03 (-0.1810867E-01) number of electron 1801.9999863 magnetization augmentation part 100.6720060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.1502 0.9534 0.5468 free energy = -0.355669712705E+04 energy without entropy= -0.355678591001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 5) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.3996286E-02 (-0.1291806E-01) number of electron 1801.9999864 magnetization augmentation part 100.6847359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.2971 0.8388 0.8388 0.4872 free energy = -0.355669313077E+04 energy without entropy= -0.355677553666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 6) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2026948E-02 (-0.1599354E-02) number of electron 1801.9999864 magnetization augmentation part 100.6873083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 2.3472 0.9877 0.9877 0.7471 0.5335 free energy = -0.355669110382E+04 energy without entropy= -0.355677480295E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.4325521E-03 (-0.9249746E-03) number of electron 1801.9999864 magnetization augmentation part 100.6908189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.3748 1.0737 1.0737 0.6648 0.6648 0.5831 free energy = -0.355669067127E+04 energy without entropy= -0.355677509118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 8) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.9459769E-04 (-0.2592719E-03) number of electron 1801.9999864 magnetization augmentation part 100.6906625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.4345 1.1720 1.1720 0.9331 0.9331 0.5118 0.5118 free energy = -0.355669057667E+04 energy without entropy= -0.355677488410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.3332636E-04 (-0.5910488E-04) number of electron 1801.9999864 magnetization augmentation part 100.6923998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.4845 1.5358 1.0490 1.0490 1.0402 0.7069 0.5277 0.5277 free energy = -0.355669054334E+04 energy without entropy= -0.355677474276E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 10) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.2193163E-05 (-0.1641705E-04) number of electron 1801.9999864 magnetization augmentation part 100.6918568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.5206 1.7270 0.9535 0.9535 1.0408 0.9118 0.9118 0.5182 0.5182 free energy = -0.355669054553E+04 energy without entropy= -0.355677484087E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 11) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.1063163E-06 (-0.4941975E-05) number of electron 1801.9999864 magnetization augmentation part 100.6918568 magnetization free energy = -0.355669054543E+04 energy without entropy= -0.355677488736E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8219 2 -54.7176 3 -54.7662 4 -54.5916 5 -55.9672 6 -54.6382 7 -56.8653 8 -56.9178 9 -55.4963 10 -53.8821 11 -53.8859 12 -53.9055 13 -53.8963 14 -54.0262 15 -54.2247 16 -54.0290 17 -53.6521 18 -53.8486 19 -53.9496 20 -54.1189 21 -55.4377 22 -56.1574 23 -54.5977 24 -54.7667 25 -54.6102 26 -54.8111 27 -54.7695 28 -53.3783 29 -53.3054 30 -57.0438 31 -57.1852 32 -55.4334 33 -54.1190 34 -54.2635 35 -54.2161 36 -54.3488 37 -54.9026 38 -56.3480 39 -54.8411 40 -54.3042 41 -54.0770 42 -54.2679 43 -54.0631 44 -55.3643 45 -60.5498 46 -60.5659 47 -54.7366 48 -54.6791 49 -54.6925 50 -54.5531 51 -56.1019 52 -54.4283 53 -57.0491 54 -56.9463 55 -55.4284 56 -53.6765 57 -53.8477 58 -53.8701 59 -53.7190 60 -54.1225 61 -54.3731 62 -54.3453 63 -54.2472 64 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144 -54.6363 145 -57.1056 146 -57.5074 147 -55.7200 148 -54.2278 149 -54.1025 150 -53.8958 151 -53.9769 152 -54.2230 153 -54.4043 154 -54.1669 155 -54.1097 156 -54.1515 157 -54.0173 158 -54.1240 159 -55.6350 160 -56.2815 161 -54.9323 162 -54.9333 163 -54.9074 164 -55.0826 165 -54.8900 166 -53.5498 167 -53.4632 168 -57.1676 169 -57.0947 170 -55.3614 171 -54.0806 172 -54.0325 173 -54.0269 174 -53.9694 175 -54.5241 176 -55.8264 177 -54.5564 178 -54.2219 179 -54.1234 180 -54.0369 181 -53.9042 182 -55.2986 183 -60.1164 184 -60.1683 185 -54.7698 186 -54.5945 187 -54.5882 188 -54.5640 189 -55.9825 190 -54.5530 191 -56.8717 192 -56.9348 193 -55.5468 194 -54.1287 195 -54.1609 196 -54.2952 197 -54.1916 198 -54.3291 199 -54.4643 200 -54.5853 201 -54.4940 202 -54.6603 203 -54.4044 204 -54.5504 205 -56.0908 206 -56.4767 207 -54.7702 208 -54.7875 209 -55.1760 210 -55.3346 211 -54.8441 212 -53.3368 213 -53.4737 214 -57.5756 215 -57.1025 216 -55.5809 217 -54.0757 218 -55.9382 219 -54.3440 220 -54.3512 221 -55.0281 222 -55.4026 223 -54.7616 224 -54.4691 225 -54.3400 226 -54.1377 227 -53.9529 228 -55.5279 229 -57.9631 230 -60.0067 231 -55.0138 232 -54.6733 233 -54.4520 234 -54.7991 235 -55.9952 236 -54.4034 237 -56.9787 238 -57.2384 239 -55.3823 240 -53.8369 241 -53.8139 242 -53.9403 243 -53.9209 244 -53.8810 245 -54.1457 246 -54.2148 247 -54.0770 248 -54.1398 249 -54.0948 250 -54.1803 251 -55.4925 252 -56.1967 253 -54.7529 254 -54.8086 255 -54.9194 256 -55.1599 257 -55.0933 258 -53.3641 259 -53.4429 260 -57.4787 261 -57.4903 262 -56.2371 263 -54.9634 264 -55.2067 265 -54.7225 266 -55.0791 267 -55.5880 268 -56.3392 269 -54.5654 270 -53.9141 271 -53.9923 272 -54.2703 273 -54.1604 274 -54.3026 275 -57.1773 276 -59.6340 277 -37.9211 278 -37.6391 279 -37.8475 280 -37.1975 281 -37.4925 282 -37.5765 283 -37.4116 284 -37.3541 285 -37.2705 286 -37.4154 287 -37.7524 288 -37.7869 289 -37.7196 290 -37.8638 291 -36.7718 292 -36.7461 293 -36.8649 294 -37.1701 295 -36.8977 296 -36.9213 297 -37.7289 298 -37.4131 299 -37.3418 300 -37.6358 301 -37.2518 302 -37.7538 303 -37.6062 304 -37.2399 305 -37.8033 306 -37.9778 307 -37.8455 308 -37.3410 309 -37.0720 310 -37.5912 311 -37.3299 312 -37.7808 313 -37.5636 314 -37.5108 315 -37.8039 316 -37.8876 317 -37.9724 318 -38.1278 319 -36.5673 320 -36.7505 321 -36.9703 322 -37.1510 323 -36.9676 324 -37.3770 325 -37.5608 326 -37.4579 327 -37.1695 328 -37.3947 329 -37.2061 330 -37.4285 331 -37.7044 332 -37.3471 333 -37.7476 334 -38.1132 335 -37.9827 336 -37.9291 337 -37.9571 338 -38.1314 339 -37.7945 340 -37.7530 341 -37.6249 342 -37.7100 343 -38.0662 344 -37.5382 345 -38.2438 346 -38.1413 347 -37.1901 348 -37.2238 349 -37.1356 350 -37.1024 351 -37.2628 352 -37.1081 353 -38.0290 354 -38.2606 355 -38.0402 356 -37.8611 357 -37.6109 358 -37.5582 359 -37.7606 360 -37.3756 361 -38.0492 362 -38.0461 363 -38.1518 364 -37.5048 365 -37.7525 366 -36.9687 367 -37.2113 368 -37.5725 369 -37.5316 370 -37.4403 371 -37.8067 372 -38.0540 373 -38.3522 374 -38.0642 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452 -75.8213 453 -75.7511 454 -75.6592 455 -77.3974 456 -77.3135 457 -75.8423 458 -75.9369 459 -75.9728 460 -75.8924 461 -77.7852 462 -77.5701 463 -73.8841 464 -76.3125 465 -75.7530 466 -76.1507 467 -77.5711 468 -77.4347 469 -75.8256 470 -75.8669 471 -75.6246 472 -75.6413 473 -77.0646 474 -77.5895 475 -75.9171 476 -76.1789 477 -75.7921 478 -75.9411 479 -76.9211 480 -76.7683 481 -76.2028 482 -76.2943 483 -70.6084 484 -70.0115 485 -70.7054 486 -70.6263 487 -71.1466 488 -70.6663 489 -70.6877 490 -70.8063 491 -70.8463 492 -70.4414 493 -71.0884 494 -70.5318 495 -82.4160 496 -82.3627 497 -82.5435 498 -82.4955 499 -82.4266 500 -82.2260 501 -82.0545 502 -82.1336 503 -82.2167 504 -82.1278 505 -81.9786 506 -82.1263 507 -82.3998 508 -82.2480 509 -82.1659 510 -82.1976 511 -82.2377 512 -82.2735 513 -82.0564 514 -82.2819 515 -81.9664 516 -81.8768 517 -81.9266 518 -81.9977 519 -81.9544 520 -81.9450 521 -82.1140 522 -82.3220 523 -82.6782 524 -80.1474 525 -81.6304 526 -81.6759 527 -81.5984 528 -80.5808 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0.13259 5.95800 -0.365985 -0.073286 0.035889 1.83603 2.89523 -0.00764 0.276321 -0.477306 0.233130 2.27218 1.76462 1.87414 0.275233 0.039346 -0.102900 2.18632 0.75146 -0.04057 -0.035167 0.016453 0.063316 18.26730 1.63928 2.32254 -0.261484 -0.298497 0.808856 16.72789 -0.09455 1.02098 -0.152436 -0.167315 -0.040558 0.48673 -0.72311 1.40610 0.384850 -0.351961 0.033797 ----------------------------------------------------------------------------------- total drift: 0.028099 -0.094466 -0.032523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3556.6905454279 eV energy without entropy= -3556.7748873643 energy(sigma->0) = -3556.71865941 d Force = 0.5868120E+00[ 0.362E+00, 0.811E+00] d Energy = 0.5852386E+00 0.157E-02 d Force = 0.4163384E+03[ 0.415E+03, 0.418E+03] d Ewald = 0.4163386E+03-0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.585239 1 .order -0.586812 -0.811396 -0.362228 (g-gl).g = 0.359E+01 g.g = 0.350E+01 gl.gl = 0.337E+01 g(Force) = 0.350E+01 g(Stress)= 0.000E+00 ortho =-0.262E-01 gamma = 1.06676 trial = 0.23377 opt step = 0.42987 (harmonic = 0.42229) maximal distance =0.07881965 next E = -3556.841546 (d E = -0.73624) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3214530E+00 (-0.2392223E+02) number of electron 1801.9999885 magnetization augmentation part 100.6733882 magnetization free energy = -0.355636909251E+04 energy without entropy= -0.355645281099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.4984154E+00 (-0.6163844E+00) number of electron 1801.9999886 magnetization augmentation part 100.7162708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 0.8593 free energy = -0.355686750787E+04 energy without entropy= -0.355695235105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2396588E-01 (-0.1658632E-01) number of electron 1801.9999886 magnetization augmentation part 100.7052350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.0598 1.4711 free energy = -0.355684354198E+04 energy without entropy= -0.355692432513E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.1999728E-02 (-0.1330286E-01) number of electron 1801.9999885 magnetization augmentation part 100.6651029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 2.1312 0.9675 0.4846 free energy = -0.355684554171E+04 energy without entropy= -0.355693226770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 5) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3149640E-02 (-0.1546908E-01) number of electron 1801.9999886 magnetization augmentation part 100.6809712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 2.2858 0.8139 0.8139 0.4161 free energy = -0.355684239207E+04 energy without entropy= -0.355692302329E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 6) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1898126E-02 (-0.1421469E-02) number of electron 1801.9999886 magnetization augmentation part 100.6827314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.3455 0.9494 0.9494 0.6877 0.4866 free energy = -0.355684049394E+04 energy without entropy= -0.355692216264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.7425968E-03 (-0.8765959E-03) number of electron 1801.9999886 magnetization augmentation part 100.6845788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 2.3710 1.0613 1.0613 0.7681 0.5198 0.5198 free energy = -0.355683975135E+04 energy without entropy= -0.355692247247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 8) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.4113537E-04 (-0.2336285E-03) number of electron 1801.9999886 magnetization augmentation part 100.6843327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 2.4272 1.1634 1.1634 0.9072 0.9072 0.4869 0.4869 free energy = -0.355683971021E+04 energy without entropy= -0.355692245073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.1635941E-04 (-0.3677599E-04) number of electron 1801.9999886 magnetization augmentation part 100.6857549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 2.4807 1.4404 1.0439 1.0439 1.1163 0.7187 0.4958 0.4958 free energy = -0.355683969385E+04 energy without entropy= -0.355692229063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.7756549E-05 (-0.1185562E-04) number of electron 1801.9999886 magnetization augmentation part 100.6854855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 2.5096 1.6857 1.0310 0.9512 0.9512 0.8780 0.8780 0.4908 0.4908 free energy = -0.355683970161E+04 energy without entropy= -0.355692241660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3069450E-05 (-0.3406069E-05) number of electron 1801.9999886 magnetization augmentation part 100.6854855 magnetization free energy = -0.355683970468E+04 energy without entropy= -0.355692243246E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8398 2 -54.7414 3 -54.7867 4 -54.6095 5 -55.9830 6 -54.6554 7 -56.8461 8 -56.9420 9 -55.4694 10 -53.8703 11 -53.8658 12 -53.8902 13 -53.8844 14 -54.0006 15 -54.2096 16 -54.0041 17 -53.6308 18 -53.8222 19 -53.9325 20 -54.0989 21 -55.4197 22 -56.1374 23 -54.5740 24 -54.7471 25 -54.5922 26 -54.7845 27 -54.7414 28 -53.3700 29 -53.3028 30 -57.0507 31 -57.1788 32 -55.4256 33 -54.1186 34 -54.2610 35 -54.2196 36 -54.3528 37 -54.9001 38 -56.3435 39 -54.8390 40 -54.3012 41 -54.0766 42 -54.2670 43 -54.0654 44 -55.3685 45 -60.5479 46 -60.5672 47 -54.7498 48 -54.6924 49 -54.6987 50 -54.5658 51 -56.1033 52 -54.4341 53 -57.0607 54 -56.9399 55 -55.4308 56 -53.6766 57 -53.8481 58 -53.8655 59 -53.7159 60 -54.1229 61 -54.3745 62 -54.3516 63 -54.2438 64 -54.2139 65 -54.2852 66 -54.3181 67 -55.7007 68 -56.2785 69 -54.6652 70 -54.8280 71 -54.8882 72 -55.0566 73 -54.8596 74 -53.3897 75 -53.5380 76 -57.2133 77 -57.1473 78 -55.5445 79 -54.2924 80 -54.3491 81 -54.0631 82 -53.9638 83 -54.7729 84 -55.8899 85 -54.7682 86 -54.2884 87 -54.1654 88 -54.2828 89 -54.1497 90 -55.5028 91 -60.0932 92 -60.2375 93 -54.8979 94 -54.7399 95 -54.8006 96 -54.7844 97 -56.4083 98 -54.6523 99 -57.1922 100 -57.1307 101 -55.9437 102 -54.4590 103 -54.4583 104 -54.5501 105 -54.4840 106 -54.5545 107 -54.7275 108 -54.7170 109 -54.3953 110 -54.4190 111 -54.5219 112 -54.6407 113 -56.0556 114 -56.4592 115 -54.8180 116 -54.6725 117 -54.9018 118 -55.3359 119 -55.1212 120 -53.6630 121 -53.8029 122 -57.5827 123 -57.0536 124 -56.0873 125 -54.6517 126 -54.7389 127 -54.9727 128 -54.8566 129 -55.5038 130 -56.5869 131 -55.0940 132 -54.5752 133 -54.5214 134 -54.3041 135 -54.2018 136 -55.7180 137 -60.4070 138 -60.5021 139 -55.2569 140 -54.8091 141 -54.6721 142 -55.0052 143 -56.4461 144 -54.6475 145 -57.0988 146 -57.5061 147 -55.7304 148 -54.2374 149 -54.1136 150 -53.9069 151 -53.9850 152 -54.2328 153 -54.4143 154 -54.1806 155 -54.1272 156 -54.1658 157 -54.0309 158 -54.1371 159 -55.6503 160 -56.2905 161 -54.9412 162 -54.9398 163 -54.9153 164 -55.0904 165 -54.8975 166 -53.5646 167 -53.4762 168 -57.1562 169 -57.0963 170 -55.3681 171 -54.0839 172 -54.0410 173 -54.0303 174 -53.9731 175 -54.5364 176 -55.8421 177 -54.5729 178 -54.2318 179 -54.1406 180 -54.0513 181 -53.9149 182 -55.3160 183 -60.1300 184 -60.1797 185 -54.7835 186 -54.6041 187 -54.6018 188 -54.5787 189 -56.0002 190 -54.5639 191 -56.8617 192 -56.9498 193 -55.5530 194 -54.1323 195 -54.1660 196 -54.3007 197 -54.1973 198 -54.3343 199 -54.4687 200 -54.5950 201 -54.5034 202 -54.6701 203 -54.4152 204 -54.5623 205 -56.1039 206 -56.4968 207 -54.7842 208 -54.8094 209 -55.1937 210 -55.3570 211 -54.8712 212 -53.3392 213 -53.4780 214 -57.5671 215 -57.1031 216 -55.5926 217 -54.0860 218 -55.9574 219 -54.3381 220 -54.3530 221 -55.0071 222 -55.3808 223 -54.7526 224 -54.4578 225 -54.3269 226 -54.1374 227 -53.9555 228 -55.5123 229 -57.9848 230 -59.9862 231 -54.9913 232 -54.6491 233 -54.4373 234 -54.7834 235 -55.9793 236 -54.3887 237 -56.9852 238 -57.2331 239 -55.3849 240 -53.8318 241 -53.8108 242 -53.9414 243 -53.9243 244 -53.8808 245 -54.1440 246 -54.2119 247 -54.0694 248 -54.1331 249 -54.0904 250 -54.1770 251 -55.4840 252 -56.1844 253 -54.7395 254 -54.7959 255 -54.9036 256 -55.1385 257 -55.0758 258 -53.3635 259 -53.4434 260 -57.4901 261 -57.4780 262 -56.2428 263 -54.9768 264 -55.2141 265 -54.7280 266 -55.0796 267 -55.6039 268 -56.3263 269 -54.5755 270 -53.9238 271 -53.9996 272 -54.2720 273 -54.1687 274 -54.3049 275 -57.1798 276 -59.6366 277 -37.9075 278 -37.6357 279 -37.8765 280 -37.1691 281 -37.4681 282 -37.5095 283 -37.3721 284 -37.3216 285 -37.2264 286 -37.4057 287 -37.7845 288 -37.7652 289 -37.7174 290 -37.8434 291 -36.7647 292 -36.7483 293 -36.8589 294 -37.1619 295 -36.8762 296 -36.8906 297 -37.7284 298 -37.4244 299 -37.3492 300 -37.6443 301 -37.2624 302 -37.7543 303 -37.6046 304 -37.2497 305 -37.8188 306 -37.9879 307 -37.8446 308 -37.3468 309 -37.1021 310 -37.6399 311 -37.4245 312 -37.7756 313 -37.5570 314 -37.4339 315 -37.7916 316 -37.9187 317 -37.9784 318 -38.1746 319 -36.5491 320 -36.7079 321 -36.9164 322 -37.1217 323 -36.9472 324 -37.3614 325 -37.5464 326 -37.4665 327 -37.1807 328 -37.4154 329 -37.1990 330 -37.4058 331 -37.7143 332 -37.3513 333 -37.7525 334 -38.1080 335 -37.9776 336 -37.9345 337 -37.9531 338 -38.1303 339 -37.7845 340 -37.7579 341 -37.6217 342 -37.7273 343 -38.0698 344 -37.5362 345 -38.2423 346 -38.1933 347 -37.1928 348 -37.2218 349 -37.1278 350 -37.1005 351 -37.2449 352 -37.1000 353 -38.0384 354 -38.2819 355 -38.0295 356 -37.9187 357 -37.6129 358 -37.5527 359 -37.7645 360 -37.3661 361 -38.0316 362 -38.0598 363 -38.1589 364 -37.5140 365 -37.7621 366 -36.9790 367 -37.2283 368 -37.5750 369 -37.5330 370 -37.4404 371 -37.8151 372 -38.0711 373 -38.3568 374 -38.0780 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452 -75.8896 453 -75.7580 454 -75.6211 455 -77.3915 456 -77.3230 457 -75.8196 458 -75.8943 459 -75.9339 460 -75.8706 461 -77.8141 462 -77.5471 463 -73.8837 464 -76.3049 465 -75.7128 466 -76.1430 467 -77.5776 468 -77.4469 469 -75.8294 470 -75.8316 471 -75.5726 472 -75.6435 473 -77.0826 474 -77.6152 475 -75.8838 476 -76.1376 477 -75.8744 478 -75.9712 479 -76.9264 480 -76.7504 481 -76.1775 482 -76.3505 483 -70.5540 484 -70.1194 485 -70.7273 486 -70.6382 487 -71.1975 488 -70.6740 489 -70.6922 490 -70.8294 491 -70.8564 492 -70.4792 493 -71.0842 494 -70.4718 495 -82.4171 496 -82.3664 497 -82.5550 498 -82.4888 499 -82.4428 500 -82.2209 501 -82.0511 502 -82.1394 503 -82.2572 504 -82.1082 505 -81.9648 506 -82.0860 507 -82.3823 508 -82.2401 509 -82.2095 510 -82.1996 511 -82.2238 512 -82.2889 513 -82.0812 514 -82.2830 515 -81.9618 516 -81.8795 517 -81.9552 518 -81.9915 519 -81.8809 520 -81.9847 521 -82.0996 522 -82.4135 523 -82.6525 524 -80.3275 525 -81.5254 526 -81.7522 527 -81.6211 528 -80.5420 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 19295.98696-10919.09078 4754.13691 -2830.57101 1638.82573 738.99998 Hartree 46898.03550 14629.93681 32822.89292 -686.44870 1120.44728 220.37764 E(xc) -7456.15206 -7441.82378 -7455.31792 -12.08455 1.31695 3.57723 Local -88850.76727-26129.28209-60238.90849 3299.88844 -2768.78234 -908.90607 n-local -3896.39434 -3913.83369 -3923.03017 9.52198 8.67504 3.75436 augment 805.17999 806.82007 810.93561 1.98410 0.48058 1.16081 Kinetic 30851.91982 30618.82199 30913.46191 217.51352 13.23202 -70.73127 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 20.1799749 23.9199090 56.5421468 -0.1962143 14.1952536 -11.7673232 in kB 5.2694350 6.2460139 14.7643972 -0.0512359 3.7066927 -3.0727067 external PRESSURE = 8.7599487 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.687E+02 -.965E+02 -.774E+02 0.677E+02 0.958E+02 0.769E+02 0.114E+01 0.750E+00 0.501E+00 -.977E-03 -.880E-03 -.639E-04 -.777E+02 -.256E+03 -.126E+03 0.772E+02 0.258E+03 0.126E+03 0.581E+00 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0.031472 0.047822 -0.069988 10.66658 13.32879 10.71391 0.002258 -0.017930 -0.030044 10.41941 11.56648 10.49807 0.032878 0.015293 -0.075113 8.43667 13.58988 13.70962 0.026187 -0.041483 -0.063109 9.23738 14.55114 12.44515 0.060963 -0.016956 -0.059008 10.21135 13.65798 13.62825 0.037795 -0.028814 -0.112344 2.81690 1.73353 15.52411 0.106833 0.068789 -0.258817 3.26306 0.94105 13.15972 -0.036517 -0.148659 -0.072941 17.87879 17.07156 13.29814 -0.227681 -0.294271 -0.224884 17.44580 -0.17813 15.45467 -0.328833 -0.170543 0.037481 14.36215 3.51119 1.50155 0.098321 0.209411 -0.042190 16.07463 1.85224 1.82659 -0.223545 -0.092457 0.053981 0.37420 4.03961 17.62851 0.072787 -0.052440 -0.208786 16.92071 5.61647 17.10352 0.103496 -0.024460 -0.106209 1.06401 2.66686 9.00847 0.026154 -0.067530 0.195906 14.68161 5.43710 18.22932 0.212645 -0.214267 -0.147302 17.85849 4.81001 9.46581 0.087958 -0.841786 -1.115850 0.86979 1.33757 6.72143 -0.474969 0.666993 0.420520 17.05276 4.40481 3.19206 0.024684 -0.072522 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16.26001 -0.000592 0.011001 -0.052844 13.27647 5.63559 14.07603 0.436891 0.455387 -0.180496 16.56497 7.40381 11.29854 -0.395908 -0.092900 0.451978 17.71346 17.69125 4.37162 0.139999 -0.259107 0.273452 18.19869 15.71411 8.57261 -0.031373 0.073810 -0.523231 2.80272 12.51608 5.51850 -0.015920 0.028518 0.091384 12.91767 9.40550 2.28522 0.119507 -0.217266 -0.149172 11.96278 14.52996 5.86745 -0.264632 -0.162774 -0.457304 10.11644 14.33436 1.58648 0.139264 -0.139195 0.289805 11.00241 4.58461 10.10328 1.977050 0.153271 -1.060260 6.59404 5.44894 10.72535 -0.975603 0.339945 -0.303293 9.24933 7.50769 14.97319 -0.007466 -0.033956 0.222714 4.31733 12.92985 9.20835 0.098696 -0.044322 0.032302 2.97157 0.82522 10.82855 -0.035862 -0.426412 -0.190643 0.93478 15.35950 12.58897 -0.946165 -0.647806 0.874052 1.47745 14.13890 16.17631 -0.358226 -0.073209 -0.236422 0.25484 2.83575 8.41792 0.134800 -0.014521 -0.142865 7.93154 11.46752 6.43283 -0.147846 -0.071823 -0.107853 14.19613 13.79875 8.64148 0.096527 0.050117 -0.236378 0.40683 3.70884 15.29237 0.301098 0.814740 0.079949 5.21952 2.01948 8.66380 0.060675 -0.177815 -0.027346 14.66964 6.39967 12.31962 0.048321 0.062796 -0.022757 9.97848 3.34195 17.11322 -0.001691 -0.041613 0.053909 10.79928 14.81797 3.79817 0.157643 0.024425 0.407355 17.69393 16.99337 6.65184 0.089294 -0.122028 0.311017 1.76897 17.47779 11.92587 -0.356922 0.180100 0.133921 8.67159 4.54878 10.08733 -0.200495 -0.130624 -0.267120 12.24867 13.11084 14.74863 -0.056729 -0.035832 0.101674 13.66883 13.12771 16.42071 0.009188 -0.022842 0.139497 13.64647 14.74297 14.99864 0.065337 0.041417 -0.002800 14.95501 10.13626 13.98273 0.121853 0.030621 -0.007770 13.79710 10.73587 15.72431 0.008094 -0.057739 0.209552 12.89307 10.79370 13.76361 -0.051469 -0.006012 0.005027 2.82337 16.67559 3.68217 -0.017627 0.063057 -0.025395 3.72309 14.72900 3.40870 -0.197123 -0.119921 -0.139333 3.03268 15.42645 5.43145 -0.303492 0.013223 0.334881 5.90522 16.04638 2.46616 0.069836 0.022615 0.137805 4.78247 -0.45286 3.01496 -0.050060 -0.116197 -0.046701 6.80481 17.54206 3.76862 -0.139936 -0.446348 -0.039460 4.05469 8.45305 18.02210 -0.110687 0.144061 0.125022 6.06579 7.90582 0.36684 0.002565 0.168861 0.005535 5.80048 9.34355 -1.22361 0.146232 -0.000795 0.075141 4.48581 8.71412 15.03987 -0.190677 -0.072113 -0.096216 6.62989 8.29489 14.89427 -0.168054 0.049818 0.066307 5.18763 6.89857 14.05787 -0.005260 -0.096564 0.026322 13.85139 3.58679 6.72104 -0.062707 -0.026192 0.083232 12.26822 2.09282 6.77043 -0.042245 -0.043441 -0.107864 12.16461 3.83177 8.07458 0.036755 -0.213245 -0.074945 12.36685 0.13626 8.40700 0.005326 0.006878 -0.070916 13.39963 0.35051 10.31316 0.034784 0.052408 -0.041519 11.62582 1.53959 9.89462 0.134341 -0.146612 -0.136558 6.25858 1.52510 4.55000 -0.434417 0.105348 -0.235357 7.16799 3.48572 4.62015 0.157820 -0.012005 -0.184253 7.83932 2.16478 3.07420 -0.111067 0.002992 -0.057398 9.38518 5.30834 2.64103 0.004981 0.116562 0.025915 8.63415 5.67548 4.56461 -0.159160 0.381747 0.029214 11.17341 0.13213 5.96472 0.066609 0.062453 0.090494 1.83818 2.87081 -0.01646 0.253652 -0.412313 0.317119 2.29031 1.74504 1.86365 0.309597 0.053523 0.185180 2.17888 0.73785 -0.04019 0.038424 -0.275875 -0.051814 18.27846 1.63265 2.33376 -0.244432 -0.273897 0.766222 16.72054 -0.10389 1.04202 -0.089406 -0.142065 -0.027675 0.47831 -0.74706 1.40661 0.397553 -0.337248 0.056253 ----------------------------------------------------------------------------------- total drift: 0.041906 -0.118793 0.004974 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3556.8397046769 eV energy without entropy= -3556.9224324606 energy(sigma->0) = -3556.86728060 d Force = 0.1501108E+00[-0.364E-02, 0.304E+00] d Energy = 0.1491592E+00 0.952E-03 d Force = 0.3470031E+03[ 0.346E+03, 0.348E+03] d Ewald = 0.3470036E+03-0.490E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1543687E+00 (-0.3535212E+02) number of electron 1801.9999884 magnetization augmentation part 100.6688335 magnetization free energy = -0.355668533288E+04 energy without entropy= -0.355676897497E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.7572897E+00 (-0.9247110E+00) number of electron 1801.9999883 magnetization augmentation part 100.7217678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 0.8411 free energy = -0.355744262258E+04 energy without entropy= -0.355752895788E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3828146E-01 (-0.2648414E-01) number of electron 1801.9999884 magnetization augmentation part 100.7048233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 1.0573 1.4377 free energy = -0.355740434112E+04 energy without entropy= -0.355748529655E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1519455E-02 (-0.1447009E-01) number of electron 1801.9999883 magnetization augmentation part 100.6531959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.1416 0.9533 0.5129 free energy = -0.355740282166E+04 energy without entropy= -0.355749239901E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.1406471E-02 (-0.2256677E-01) number of electron 1801.9999884 magnetization augmentation part 100.6716230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 2.2989 0.8420 0.8420 0.4352 free energy = -0.355740141519E+04 energy without entropy= -0.355748395038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 6) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2917560E-02 (-0.1381559E-02) number of electron 1801.9999884 magnetization augmentation part 100.6752362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 2.3544 1.0120 1.0120 0.7759 0.4971 free energy = -0.355739849763E+04 energy without entropy= -0.355748333839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.1250598E-02 (-0.1278559E-02) number of electron 1801.9999883 magnetization augmentation part 100.6770653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 2.3745 1.0655 1.0655 0.6981 0.6981 0.5124 free energy = -0.355739724703E+04 energy without entropy= -0.355748445171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 8) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.6656747E-04 (-0.3407139E-03) number of electron 1801.9999883 magnetization augmentation part 100.6770383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0642 2.4106 1.0990 1.0990 0.9162 0.9162 0.5044 0.5044 free energy = -0.355739718046E+04 energy without entropy= -0.355748440941E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 9) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.6902509E-04 (-0.6028262E-04) number of electron 1801.9999883 magnetization augmentation part 100.6782517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.4631 1.4078 1.0335 1.0335 1.1443 0.7527 0.4905 0.5325 free energy = -0.355739711144E+04 energy without entropy= -0.355748448166E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2988760E-04 (-0.1603179E-04) number of electron 1801.9999883 magnetization augmentation part 100.6778365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.5114 1.7586 0.9447 0.9447 1.0265 0.8690 0.8690 0.5076 0.5076 free energy = -0.355739708155E+04 energy without entropy= -0.355748497931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 11) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.6792019E-05 (-0.9203383E-05) number of electron 1801.9999883 magnetization augmentation part 100.6778365 magnetization free energy = -0.355739707476E+04 energy without entropy= -0.355748513208E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8166 2 -54.7237 3 -54.7736 4 -54.5982 5 -55.9794 6 -54.6467 7 -56.8310 8 -56.9445 9 -55.4673 10 -53.8739 11 -53.8644 12 -53.8952 13 -53.8898 14 -54.0001 15 -54.2057 16 -53.9983 17 -53.6243 18 -53.8201 19 -53.9337 20 -54.1037 21 -55.4194 22 -56.1482 23 -54.5888 24 -54.7574 25 -54.6111 26 -54.8133 27 -54.7664 28 -53.3716 29 -53.3049 30 -57.0469 31 -57.1576 32 -55.4275 33 -54.1064 34 -54.2463 35 -54.2151 36 -54.3453 37 -54.8922 38 -56.3419 39 -54.8328 40 -54.2957 41 -54.0785 42 -54.2642 43 -54.0655 44 -55.3598 45 -60.5395 46 -60.5644 47 -54.7356 48 -54.6867 49 -54.6849 50 -54.5641 51 -56.0983 52 -54.4234 53 -57.0774 54 -56.9506 55 -55.4538 56 -53.6958 57 -53.8586 58 -53.8798 59 -53.7344 60 -54.1421 61 -54.3927 62 -54.3758 63 -54.2503 64 -54.2163 65 -54.3019 66 -54.3238 67 -55.6988 68 -56.2691 69 -54.6601 70 -54.8279 71 -54.8891 72 -55.0523 73 -54.8599 74 -53.4283 75 -53.5407 76 -57.2030 77 -57.1549 78 -55.5473 79 -54.2972 80 -54.3549 81 -54.0644 82 -53.9647 83 -54.7781 84 -55.9056 85 -54.7714 86 -54.2880 87 -54.1608 88 -54.2855 89 -54.1552 90 -55.5048 91 -60.0979 92 -60.2298 93 -54.9055 94 -54.7517 95 -54.8073 96 -54.7981 97 -56.4174 98 -54.6596 99 -57.1810 100 -57.1528 101 -55.9642 102 -54.4822 103 -54.4791 104 -54.5703 105 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0.036863 -0.169418 0.130587 7.19947 1.32850 9.80296 -0.201507 -0.169145 0.066953 4.74587 2.54754 14.23315 0.011562 0.027551 0.235571 13.54780 1.38494 13.21679 0.095975 -0.015873 0.033395 -0.16755 -0.19088 17.60286 -0.080062 0.041790 -0.119940 17.73253 5.25189 13.81806 -0.014840 0.039472 -0.178386 8.79199 1.69157 0.04900 -0.100405 0.056193 0.062951 11.92844 4.42193 16.34716 -0.109706 -0.170597 0.021151 14.55717 -0.56511 17.28583 -0.013737 -0.041177 0.009936 0.00683 8.88365 16.26270 0.000439 -0.020084 -0.076991 13.27213 5.66183 14.06654 -0.382162 -0.092129 0.156920 16.56236 7.41567 11.30007 -0.020653 0.048361 -0.102731 17.72210 17.68343 4.38102 0.119604 -0.184859 0.240274 18.20088 15.71047 8.57979 -0.028241 0.050379 -0.050555 2.79981 12.51164 5.52526 0.046702 -0.003828 0.085544 12.91403 9.40502 2.29129 0.093103 -0.131461 -0.084252 11.95944 14.53590 5.87327 -0.237892 -0.204632 -0.438453 10.11515 14.33203 1.59259 0.084834 -0.123349 0.141111 11.00416 4.60050 10.09230 -0.009264 0.108257 0.125437 6.57627 5.46072 10.72298 0.191697 -0.043132 -0.004898 9.24146 7.51197 14.97208 0.004338 -0.118094 0.177377 4.31783 12.91822 9.20563 0.060932 0.010035 0.013973 2.96267 0.81380 10.80526 0.068459 0.017813 -0.233756 0.91609 15.35128 12.57121 -0.100156 0.128057 0.047327 1.48516 14.13522 16.16267 -0.178431 0.077193 -0.113326 0.28345 2.85409 8.43058 0.171384 -0.048750 -0.106508 7.92761 11.46222 6.44209 -0.207704 -0.046381 -0.124707 14.19284 13.79605 8.64692 0.097150 -0.062549 -0.035171 0.40243 3.72757 15.28179 0.254627 0.480957 0.196761 5.21912 2.02372 8.65502 0.130743 -0.218437 0.028108 14.67051 6.41182 12.31658 0.012180 0.047703 -0.017156 9.97351 3.34479 17.11963 -0.124688 -0.006972 0.082346 10.80074 14.81736 3.80214 0.162708 -0.080809 0.474027 17.70135 16.99085 6.66043 0.065418 -0.073961 0.405334 1.76158 17.47112 11.90482 -0.298015 0.240940 0.202485 8.66433 4.56116 10.08769 -0.271892 -0.122839 -0.151433 12.25162 13.11707 14.75806 -0.029205 -0.026173 0.117966 13.67511 13.13615 16.42941 0.003182 -0.024189 0.092816 13.65112 14.74890 15.00456 0.054057 0.029131 -0.003691 14.94427 10.13330 13.99656 0.115718 0.055454 0.007204 13.78819 10.74275 15.73669 0.012632 -0.043380 0.176211 12.88641 10.80153 13.77342 -0.036823 -0.000544 0.020004 2.81447 16.67098 3.70040 0.067305 0.004572 -0.011603 3.71716 14.72364 3.41153 -0.190433 -0.030001 -0.069832 3.03610 15.41228 5.44196 -0.257797 0.061454 0.276746 5.88326 16.02705 2.45847 0.095761 0.002327 0.150150 4.77560 -0.46483 3.00369 -0.048425 -0.104957 -0.030263 6.80166 17.52432 3.74356 -0.071533 -0.388891 0.004462 4.04780 8.45168 18.01946 -0.035871 0.116747 0.081449 6.06719 7.92053 0.35400 -0.011663 0.152289 -0.024215 5.78274 9.35125 -1.23753 0.169773 0.040053 0.038752 4.47870 8.71287 15.02849 -0.145275 -0.130781 -0.083639 6.62282 8.29285 14.88170 -0.132430 0.060869 0.065401 5.17932 6.89462 14.05174 0.005521 -0.121873 -0.007127 13.84694 3.58449 6.73230 -0.068077 -0.041465 0.072750 12.27903 2.07307 6.77778 -0.046640 -0.004635 -0.087916 12.15621 3.81243 8.08353 0.014691 -0.211993 -0.110332 12.38660 0.12375 8.42443 -0.001442 0.041947 -0.055590 13.41015 0.35887 10.33391 0.031930 0.039771 -0.035339 11.62857 1.53241 9.89917 0.159267 -0.152863 -0.145144 6.26166 1.52691 4.54692 -0.394635 0.053048 -0.202401 7.17126 3.47945 4.61708 0.240042 0.229604 -0.121028 7.84087 2.15656 3.07606 -0.000508 0.050103 -0.062110 9.38860 5.34863 2.62224 0.002350 0.247313 -0.090983 8.61184 5.71634 4.54394 0.008230 0.157840 -0.218749 11.14095 0.13223 5.97357 0.619761 0.247819 0.161872 1.84328 2.83783 -0.02369 0.206501 -0.165903 0.286986 2.31483 1.72246 1.85314 0.103010 0.080091 0.197290 2.17049 0.71900 -0.04025 0.028000 -0.521772 -0.163556 18.28918 1.62207 2.35471 -0.119457 -0.245231 0.372177 16.71097 -0.11636 1.06659 0.046907 -0.063582 -0.013083 0.47236 -0.77873 1.40778 0.339963 -0.238826 0.017418 ----------------------------------------------------------------------------------- total drift: 0.019523 -0.107862 -0.010823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3557.3970747597 eV energy without entropy= -3557.4851320818 energy(sigma->0) = -3557.42642720 d Force = 0.5591639E+00[ 0.303E+00, 0.815E+00] d Energy = 0.5573701E+00 0.179E-02 d Force = 0.4261397E+03[ 0.425E+03, 0.428E+03] d Ewald = 0.4261414E+03-0.174E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.557370 1 .order -0.559164 -0.815187 -0.303141 (g-gl).g = 0.388E+01 g.g = 0.393E+01 gl.gl = 0.350E+01 g(Force) = 0.393E+01 g(Stress)= 0.000E+00 ortho =-0.185E-01 gamma = 1.11011 trial = 0.20855 opt step = 0.33634 (harmonic = 0.33201) maximal distance =0.06590777 next E = -3557.489543 (d E = -0.64984) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1723174E+00 (-0.1328031E+02) number of electron 1801.9999961 magnetization augmentation part 100.6677683 magnetization free energy = -0.355722476415E+04 energy without entropy= -0.355731321853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.2781429E+00 (-0.3401566E+00) number of electron 1801.9999960 magnetization augmentation part 100.6927655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 0.8544 free energy = -0.355750290710E+04 energy without entropy= -0.355759314643E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.1347545E-01 (-0.9614474E-02) number of electron 1801.9999960 magnetization augmentation part 100.6874364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 1.0573 1.4055 free energy = -0.355748943165E+04 energy without entropy= -0.355757678738E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.1263212E-02 (-0.5192870E-02) number of electron 1801.9999959 magnetization augmentation part 100.6576225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 2.1353 0.9701 0.4536 free energy = -0.355749069486E+04 energy without entropy= -0.355758321250E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 5) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) : 0.2177714E-02 (-0.1036618E-01) number of electron 1801.9999960 magnetization augmentation part 100.6720656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.3000 0.8202 0.8202 0.3849 free energy = -0.355748851714E+04 energy without entropy= -0.355757715022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 6) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.1055608E-02 (-0.6024418E-03) number of electron 1801.9999960 magnetization augmentation part 100.6725321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 2.3550 0.9703 0.9703 0.7631 0.4246 free energy = -0.355748746154E+04 energy without entropy= -0.355757673918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 7) --------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) : 0.4679021E-03 (-0.4809057E-03) number of electron 1801.9999960 magnetization augmentation part 100.6731722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 2.3741 1.0668 1.0668 0.4334 0.7182 0.6297 free energy = -0.355748699364E+04 energy without entropy= -0.355757715583E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 8) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.2783614E-04 (-0.1245801E-03) number of electron 1801.9999960 magnetization augmentation part 100.6730674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 2.4133 1.1249 1.1249 0.9016 0.9016 0.4325 0.5041 free energy = -0.355748696580E+04 energy without entropy= -0.355757715148E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 9) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1921564E-04 (-0.1606536E-04) number of electron 1801.9999960 magnetization augmentation part 100.6738081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.4671 1.0492 1.0492 1.3688 1.1573 0.7586 0.4313 0.5048 free energy = -0.355748694658E+04 energy without entropy= -0.355757709113E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 10) --------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1823995E-05 (-0.7735417E-05) number of electron 1801.9999960 magnetization augmentation part 100.6738081 magnetization free energy = -0.355748694476E+04 energy without entropy= -0.355757725568E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8014 2 -54.7120 3 -54.7649 4 -54.5900 5 -55.9758 6 -54.6403 7 -56.8213 8 -56.9453 9 -55.4627 10 -53.8739 11 -53.8615 12 -53.8959 13 -53.8915 14 -53.9971 15 -54.2026 16 -53.9942 17 -53.6200 18 -53.8186 19 -53.9341 20 -54.1062 21 -55.4188 22 -56.1543 23 -54.5976 24 -54.7634 25 -54.6222 26 -54.8301 27 -54.7813 28 -53.3724 29 -53.3063 30 -57.0452 31 -57.1454 32 -55.4290 33 -54.0996 34 -54.2380 35 -54.2135 36 -54.3417 37 -54.8878 38 -56.3412 39 -54.8289 40 -54.2924 41 -54.0796 42 -54.2627 43 -54.0657 44 -55.3543 45 -60.5344 46 -60.5629 47 -54.7258 48 -54.6822 49 -54.6760 50 -54.5619 51 -56.0937 52 -54.4159 53 -57.0876 54 -56.9574 55 -55.4644 56 -53.7059 57 -53.8639 58 -53.8863 59 -53.7432 60 -54.1506 61 -54.4036 62 -54.3903 63 -54.2536 64 -54.2175 65 -54.3120 66 -54.3270 67 -55.6972 68 -56.2625 69 -54.6559 70 -54.8269 71 -54.8888 72 -55.0487 73 -54.8592 74 -53.4526 75 -53.5428 76 -57.1957 77 -57.1588 78 -55.5482 79 -54.2993 80 -54.3576 81 -54.0645 82 -53.9644 83 -54.7805 84 -55.9147 85 -54.7729 86 -54.2872 87 -54.1576 88 -54.2868 89 -54.1582 90 -55.5057 91 -60.1002 92 -60.2244 93 -54.9104 94 -54.7592 95 -54.8117 96 -54.8067 97 -56.4231 98 -54.6643 99 -57.1743 100 -57.1666 101 -55.9771 102 -54.4967 103 -54.4923 104 -54.5830 105 -54.5164 106 -54.5875 107 -54.7471 108 -54.7381 109 -54.4172 110 -54.4448 111 -54.5316 112 -54.6518 113 -56.0663 114 -56.4518 115 -54.8064 116 -54.6901 117 -54.9055 118 -55.3396 119 -55.1493 120 -53.6815 121 -53.8400 122 -57.5576 123 -57.0925 124 -56.0794 125 -54.6591 126 -54.7539 127 -54.9512 128 -54.8423 129 -55.5056 130 -56.6044 131 -55.1208 132 -54.6049 133 -54.5427 134 -54.3308 135 -54.2319 136 -55.7335 137 -60.4166 138 -60.4969 139 -55.2605 140 -54.8018 141 -54.6922 142 -55.0029 143 -56.4414 144 -54.6624 145 -57.1739 146 -57.4821 147 -55.7173 148 -54.2267 149 -54.0990 150 -53.8994 151 -53.9637 152 -54.2094 153 -54.3809 154 -54.1222 155 -54.0788 156 -54.1057 157 -53.9794 158 -54.0798 159 -55.5887 160 -56.2393 161 -54.8973 162 -54.8955 163 -54.8709 164 -55.0410 165 -54.8430 166 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-36.6821 321 -36.7906 322 -37.1279 323 -37.0230 324 -37.3783 325 -37.5659 326 -37.5030 327 -37.1937 328 -37.3925 329 -37.2132 330 -37.3590 331 -37.7261 332 -37.4097 333 -37.7356 334 -38.1256 335 -37.9447 336 -37.9696 337 -37.9790 338 -38.1230 339 -37.8047 340 -37.7895 341 -37.6577 342 -37.7747 343 -38.1049 344 -37.5132 345 -38.2166 346 -38.1088 347 -37.2325 348 -37.2416 349 -37.1151 350 -37.1460 351 -37.2563 352 -37.1224 353 -38.0480 354 -38.3578 355 -38.0406 356 -37.9203 357 -37.6268 358 -37.5722 359 -37.7899 360 -37.4233 361 -38.0407 362 -38.1007 363 -38.1614 364 -37.4916 365 -37.7448 366 -36.9786 367 -37.2314 368 -37.5038 369 -37.4642 370 -37.3928 371 -37.7767 372 -38.0814 373 -38.2984 374 -38.0351 375 -37.1756 376 -37.0399 377 -37.0901 378 -37.1217 379 -36.9414 380 -37.0708 381 -37.4533 382 -37.2107 383 -37.7034 384 -37.4626 385 -37.3635 386 -37.5224 387 -37.5493 388 -37.3054 389 -37.4879 390 -37.8099 391 -37.9032 392 -37.6087 393 -37.5455 394 -37.7464 395 -37.5491 396 -38.2365 397 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16.70511 -0.12399 1.08164 0.130360 -0.022200 -0.007193 0.46871 -0.79813 1.40849 0.303180 -0.180256 -0.012585 ----------------------------------------------------------------------------------- total drift: 0.027170 -0.087351 -0.050696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3557.4869447594 eV energy without entropy= -3557.5772556839 energy(sigma->0) = -3557.51704840 d Force = 0.9073493E-01[-0.429E-02, 0.186E+00] d Energy = 0.8987000E-01 0.865E-03 d Force = 0.2595242E+03[ 0.259E+03, 0.260E+03] d Ewald = 0.2595248E+03-0.527E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1822169E-01 (-0.2577261E+02) number of electron 1802.0000057 magnetization augmentation part 100.6683469 magnetization free energy = -0.355746872489E+04 energy without entropy= -0.355756060389E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.5433094E+00 (-0.6641531E+00) number of electron 1802.0000057 magnetization augmentation part 100.7162584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 0.8504 free energy = -0.355801203429E+04 energy without entropy= -0.355810232660E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2837750E-01 (-0.1840142E-01) number of electron 1802.0000057 magnetization augmentation part 100.6981050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.0299 1.5348 free energy = -0.355798365679E+04 energy without entropy= -0.355807250376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) :-0.1887137E-02 (-0.1337461E-01) number of electron 1802.0000056 magnetization augmentation part 100.6556832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 2.1466 0.9485 0.4863 free energy = -0.355798554392E+04 energy without entropy= -0.355807851687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) : 0.3291692E-02 (-0.1749118E-01) number of electron 1802.0000057 magnetization augmentation part 100.6726205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 2.2820 0.7858 0.7858 0.4198 free energy = -0.355798225223E+04 energy without entropy= -0.355806983481E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 6) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.2545254E-02 (-0.1523891E-02) number of electron 1802.0000057 magnetization augmentation part 100.6729705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 2.3479 0.9485 0.9485 0.5548 0.5548 free energy = -0.355797970698E+04 energy without entropy= -0.355807002027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.8428802E-03 (-0.9621342E-03) number of electron 1802.0000057 magnetization augmentation part 100.6764712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0467 2.3691 1.0547 1.0547 0.8106 0.4956 0.4956 free energy = -0.355797886410E+04 energy without entropy= -0.355806919754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 8) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.6732502E-04 (-0.1959489E-03) number of electron 1802.0000057 magnetization augmentation part 100.6761626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 2.4263 1.1780 1.1780 0.9239 0.9239 0.4831 0.4831 free energy = -0.355797879677E+04 energy without entropy= -0.355806969782E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 9) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.3302052E-04 (-0.3727383E-04) number of electron 1802.0000057 magnetization augmentation part 100.6774272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 2.4819 1.4821 1.0268 1.0268 1.1230 0.7601 0.4902 0.4902 free energy = -0.355797876375E+04 energy without entropy= -0.355806955377E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 10) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) : 0.3554422E-05 (-0.1255965E-04) number of electron 1802.0000057 magnetization augmentation part 100.6772006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 2.5169 1.7077 0.9177 0.9177 0.9802 0.9802 0.9755 0.4869 0.4869 free energy = -0.355797876020E+04 energy without entropy= -0.355806960529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 11) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1908164E-05 (-0.2816649E-05) number of electron 1802.0000057 magnetization augmentation part 100.6772006 magnetization free energy = -0.355797875829E+04 energy without entropy= -0.355806966379E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7707 2 -54.6781 3 -54.7420 4 -54.5780 5 -55.9646 6 -54.6329 7 -56.8587 8 -56.9182 9 -55.4949 10 -53.8912 11 -53.8799 12 -53.9214 13 -53.9099 14 -54.0286 15 -54.2125 16 -53.9964 17 -53.6110 18 -53.8104 19 -53.9340 20 -54.1076 21 -55.4115 22 -56.1402 23 -54.5866 24 -54.7444 25 -54.6076 26 -54.8218 27 -54.7740 28 -53.3798 29 -53.3179 30 -57.0401 31 -57.1416 32 -55.4258 33 -54.0938 34 -54.2327 35 -54.2175 36 -54.3485 37 -54.8872 38 -56.3508 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0.040887 -0.047070 11.63452 1.52031 9.90403 0.097475 -0.101114 -0.106686 6.26187 1.52973 4.54044 -0.296522 -0.000836 -0.143503 7.17924 3.47476 4.61172 0.325449 0.368394 -0.050467 7.84385 2.14561 3.07800 0.109572 0.074392 -0.040189 9.39355 5.41044 2.59322 -0.000427 0.361456 -0.195573 8.58091 5.77560 4.51006 0.182099 -0.074403 -0.467281 11.10574 0.13680 5.98871 0.997350 0.322367 0.197792 1.85264 2.79019 -0.03115 0.164892 0.265575 0.112450 2.34987 1.69101 1.84024 -0.262024 0.119947 -0.004915 2.15863 0.68425 -0.04292 -0.070092 -0.604232 -0.195671 18.30413 1.60426 2.38654 0.041802 -0.202145 -0.071056 16.69866 -0.13456 1.10190 0.235550 0.026648 0.005484 0.46722 -0.82638 1.40932 0.198163 -0.022244 -0.097247 ----------------------------------------------------------------------------------- total drift: -0.032089 -0.073125 -0.103550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3557.9787582907 eV energy without entropy= -3558.0696637923 energy(sigma->0) = -3558.00906012 d Force = 0.4899517E+00[ 0.297E+00, 0.682E+00] d Energy = 0.4918135E+00-0.186E-02 d Force = 0.3640396E+03[ 0.363E+03, 0.365E+03] d Ewald = 0.3640470E+03-0.748E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.491814 1 .order -0.489952 -0.682463 -0.297441 (g-gl).g = 0.290E+01 g.g = 0.294E+01 gl.gl = 0.393E+01 g(Force) = 0.294E+01 g(Stress)= 0.000E+00 ortho =-0.336E-01 gamma = 0.73729 trial = 0.23411 opt step = 0.40629 (harmonic = 0.41496) maximal distance =0.06443430 next E = -3558.088882 (d E = -0.60194) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1645316E+00 (-0.1394900E+02) number of electron 1802.0000121 magnetization augmentation part 100.6732655 magnetization free energy = -0.355781422863E+04 energy without entropy= -0.355790637088E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.2905360E+00 (-0.3548622E+00) number of electron 1802.0000121 magnetization augmentation part 100.7041685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 0.8553 free energy = -0.355810476460E+04 energy without entropy= -0.355819540423E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1506020E-01 (-0.9894385E-02) number of electron 1802.0000120 magnetization augmentation part 100.6935949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 1.0285 1.5172 free energy = -0.355808970440E+04 energy without entropy= -0.355817993302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.1906885E-02 (-0.7899373E-02) number of electron 1802.0000120 magnetization augmentation part 100.6647883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 2.1426 0.9577 0.4590 free energy = -0.355809161129E+04 energy without entropy= -0.355818423953E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2863672E-02 (-0.1007684E-01) number of electron 1802.0000121 magnetization augmentation part 100.6781412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 2.2862 0.7869 0.7869 0.3935 free energy = -0.355808874761E+04 energy without entropy= -0.355817795252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 6) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.1328510E-02 (-0.6106764E-03) number of electron 1802.0000120 magnetization augmentation part 100.6773699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.3495 0.9394 0.9394 0.6251 0.4570 free energy = -0.355808741910E+04 energy without entropy= -0.355817866433E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 7) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.4370285E-03 (-0.4844636E-03) number of electron 1802.0000121 magnetization augmentation part 100.6796229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 2.3698 1.0630 1.0630 0.7979 0.4819 0.4819 free energy = -0.355808698208E+04 energy without entropy= -0.355817794861E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 8) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3164438E-04 (-0.9190531E-04) number of electron 1802.0000120 magnetization augmentation part 100.6793922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.4272 1.1813 1.1813 0.9281 0.9281 0.4665 0.4665 free energy = -0.355808695043E+04 energy without entropy= -0.355817838464E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 9) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1592426E-04 (-0.1748567E-04) number of electron 1802.0000120 magnetization augmentation part 100.6801829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 2.4832 1.4340 1.0380 1.0380 1.1476 0.7777 0.4707 0.4707 free energy = -0.355808693451E+04 energy without entropy= -0.355817830247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 10) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.1007444E-05 (-0.6896256E-05) number of electron 1802.0000120 magnetization augmentation part 100.6801829 magnetization free energy = -0.355808693551E+04 energy without entropy= -0.355817834033E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.7475 2 -54.6519 3 -54.7250 4 -54.5688 5 -55.9560 6 -54.6272 7 -56.8956 8 -56.8970 9 -55.5184 10 -53.9035 11 -53.8934 12 -53.9400 13 -53.9233 14 -54.0517 15 -54.2195 16 -53.9983 17 -53.6045 18 -53.8045 19 -53.9340 20 -54.1088 21 -55.4063 22 -56.1300 23 -54.5787 24 -54.7307 25 -54.5971 26 -54.8160 27 -54.7690 28 -53.3850 29 -53.3261 30 -57.0366 31 -57.1392 32 -55.4242 33 -54.0904 34 -54.2294 35 -54.2214 36 -54.3544 37 -54.8873 38 -56.3578 39 -54.8233 40 -54.2775 41 -54.0770 42 -54.2558 43 -54.0606 44 -55.3571 45 -60.5429 46 -60.5654 47 -54.7413 48 -54.6968 49 -54.6746 50 -54.5695 51 -56.0985 52 -54.4068 53 -57.0647 54 -56.9421 55 -55.4346 56 -53.6964 57 -53.8375 58 -53.8748 59 -53.7331 60 -54.1196 61 -54.4066 62 -54.4104 63 -54.2635 64 -54.2344 65 -54.3197 66 -54.3369 67 -55.6993 68 -56.2305 69 -54.6161 70 -54.8030 71 -54.8471 72 -55.0092 73 -54.8236 74 -53.4196 75 -53.5317 76 -57.1849 77 -57.1613 78 -55.5284 79 -54.2904 80 -54.3459 81 -54.0427 82 -53.9413 83 -54.7653 84 -55.9232 85 -54.7624 86 -54.2724 87 -54.1466 88 -54.2747 89 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167 -53.4394 168 -57.1901 169 -57.1011 170 -55.3940 171 -54.1208 172 -54.0625 173 -54.0430 174 -54.0067 175 -54.5625 176 -55.8383 177 -54.5536 178 -54.2111 179 -54.1197 180 -54.0496 181 -53.9028 182 -55.2727 183 -60.1260 184 -60.1662 185 -54.7121 186 -54.5121 187 -54.5165 188 -54.5177 189 -55.9308 190 -54.4925 191 -56.8118 192 -56.9199 193 -55.5137 194 -54.1100 195 -54.1476 196 -54.2700 197 -54.1718 198 -54.3123 199 -54.4538 200 -54.5621 201 -54.4699 202 -54.6250 203 -54.3797 204 -54.5134 205 -56.0511 206 -56.4586 207 -54.7801 208 -54.8210 209 -55.1848 210 -55.3540 211 -54.8799 212 -53.3494 213 -53.4711 214 -57.6026 215 -57.1186 216 -55.5921 217 -54.1182 218 -55.9857 219 -54.3672 220 -54.3484 221 -54.9814 222 -55.3523 223 -54.7587 224 -54.4331 225 -54.3287 226 -54.1457 227 -53.9970 228 -55.5285 229 -58.0863 230 -59.9388 231 -55.0644 232 -54.7301 233 -54.5077 234 -54.8282 235 -56.0217 236 -54.4270 237 -56.9870 238 -57.2427 239 -55.4172 240 -53.8662 241 -53.8277 242 -53.9724 243 -53.9492 244 -53.8965 245 -54.1481 246 -54.2119 247 -54.0647 248 -54.1187 249 -54.0913 250 -54.1764 251 -55.4834 252 -56.2103 253 -54.7683 254 -54.8321 255 -54.9397 256 -55.1867 257 -55.1136 258 -53.3642 259 -53.4544 260 -57.4753 261 -57.5269 262 -56.2808 263 -55.0057 264 -55.2408 265 -54.7213 266 -55.0536 267 -55.6293 268 -56.3785 269 -54.6674 270 -53.9896 271 -54.0559 272 -54.3452 273 -54.2396 274 -54.3384 275 -57.1496 276 -59.6996 277 -37.9099 278 -37.5925 279 -37.8022 280 -37.2405 281 -37.4877 282 -37.5368 283 -37.3627 284 -37.3410 285 -37.3111 286 -37.5158 287 -37.6784 288 -37.8156 289 -37.7255 290 -37.8108 291 -36.7603 292 -36.8265 293 -36.8683 294 -37.1484 295 -36.9457 296 -36.9048 297 -37.6845 298 -37.3791 299 -37.3617 300 -37.5712 301 -37.2291 302 -37.7808 303 -37.6238 304 -37.2323 305 -37.9160 306 -37.9232 307 -37.8433 308 -37.3876 309 -37.1450 310 -37.5223 311 -37.2290 312 -37.6689 313 -37.5173 314 -37.6552 315 -37.7462 316 -37.7532 317 -37.8805 318 -38.1098 319 -36.9808 320 -36.6972 321 -36.8012 322 -37.2137 323 -37.1392 324 -37.4323 325 -37.6120 326 -37.5161 327 -37.1697 328 -37.3217 329 -37.1920 330 -37.3404 331 -37.6919 332 -37.3928 333 -37.7437 334 -38.1538 335 -37.9456 336 -37.9314 337 -37.9764 338 -38.1143 339 -37.8058 340 -37.8031 341 -37.6900 342 -37.7841 343 -38.1276 344 -37.4955 345 -38.2089 346 -37.9986 347 -37.2369 348 -37.2419 349 -37.1144 350 -37.1312 351 -37.2687 352 -37.1231 353 -38.0140 354 -38.3434 355 -38.1303 356 -37.8123 357 -37.6215 358 -37.5860 359 -37.7796 360 -37.4333 361 -38.0673 362 -38.1355 363 -38.1808 364 -37.4814 365 -37.7256 366 -36.9672 367 -37.2036 368 -37.5110 369 -37.4621 370 -37.4136 371 -37.7991 372 -38.0995 373 -38.3137 374 -38.0461 375 -37.1676 376 -37.0124 377 -37.0671 378 -37.1002 379 -36.9361 380 -37.0674 381 -37.4734 382 -37.2691 383 -37.7252 384 -37.4957 385 -37.3168 386 -37.4921 387 -37.4842 388 -37.2523 389 -37.4560 390 -37.7979 391 -37.8163 392 -37.6137 393 -37.5368 394 -37.7384 395 -37.5418 396 -38.2178 397 -37.7670 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0.002 -0.003 -18.040 -0.001 0.002 -0.001 -0.001 0.002 8.147 0.004 -0.001 -18.057 -0.005 -0.003 -0.003 -0.003 0.004 8.137 0.002 -0.005 -18.045 total augmentation occupancy for first ion, spin component: 1 8.517 -3.847 0.292 -0.086 0.065 0.045 -0.009 0.014 -3.847 1.813 -0.174 0.046 -0.052 -0.023 0.003 -0.009 0.292 -0.174 1.653 0.149 -0.207 0.140 0.021 -0.033 -0.086 0.046 0.149 1.858 0.136 0.021 0.176 0.023 0.065 -0.052 -0.207 0.136 1.418 -0.033 0.023 0.113 0.045 -0.023 0.140 0.021 -0.033 0.013 0.002 -0.004 -0.009 0.003 0.021 0.176 0.023 0.002 0.018 0.003 0.014 -0.009 -0.033 0.023 0.113 -0.004 0.003 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2372.37138 2372.37138 2372.37138 Ewald 18497.95396-11390.26493 4707.42289 -3038.68271 1786.58779 864.17828 Hartree 46045.40961 14255.51630 32739.71901 -862.41921 1188.92290 362.48796 E(xc) -7455.32041 -7441.66870 -7454.65154 -12.20231 1.64441 3.31577 Local -87190.53181-25295.38384-60105.62134 3683.27392 -2971.11342 -1178.29865 n-local -3895.48871 -3912.97139 -3922.07288 9.32664 8.08772 3.81579 augment 804.69589 807.04396 811.20511 1.91955 0.21935 1.06963 Kinetic 30836.69930 30628.98457 30906.13986 217.72276 6.26972 -64.85562 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 15.7892095 23.6273583 54.5124980 -1.0613494 20.6184621 -8.2868357 in kB 4.1229096 6.1696225 14.2344113 -0.2771417 5.3839336 -2.1638749 external PRESSURE = 8.1756478 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 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0.316994 0.062242 0.009402 0.46611 -0.84716 1.40992 0.119257 0.090653 -0.155640 ----------------------------------------------------------------------------------- total drift: -0.022691 -0.054257 -0.042227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3558.0869355139 eV energy without entropy= -3558.1783403268 energy(sigma->0) = -3558.11740378 d Force = 0.1075131E+00[-0.374E-02, 0.219E+00] d Energy = 0.1081772E+00-0.664E-03 d Force = 0.2662049E+03[ 0.266E+03, 0.267E+03] d Ewald = 0.2662081E+03-0.320E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7447638E-01 (-0.2744650E+02) number of electron 1802.0000204 magnetization augmentation part 100.6302985 magnetization free energy = -0.355801245813E+04 energy without entropy= -0.355810426636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.5783182E+00 (-0.7115486E+00) number of electron 1802.0000205 magnetization augmentation part 100.6771845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 0.8594 free energy = -0.355859077632E+04 energy without entropy= -0.355868177763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2934887E-01 (-0.1780618E-01) number of electron 1802.0000204 magnetization augmentation part 100.6585306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 1.0569 1.5612 free energy = -0.355856142745E+04 energy without entropy= -0.355865156400E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) :-0.6521018E-02 (-0.1421801E-01) number of electron 1802.0000205 magnetization augmentation part 100.6040679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 2.0749 0.9794 0.4053 free energy = -0.355856794847E+04 energy without entropy= -0.355866340552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) : 0.7040210E-02 (-0.2800131E-01) number of electron 1802.0000204 magnetization augmentation part 100.6293999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0515 2.2624 0.8003 0.8003 0.3430 free energy = -0.355856090826E+04 energy without entropy= -0.355864937563E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 6) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.2658211E-02 (-0.1629120E-02) number of electron 1802.0000204 magnetization augmentation part 100.6327546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 2.3421 0.9467 0.9467 0.6701 0.3934 free energy = -0.355855825005E+04 energy without entropy= -0.355864968499E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 7) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.1227949E-02 (-0.1151439E-02) number of electron 1802.0000204 magnetization augmentation part 100.6367278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 2.3706 1.0487 1.0487 0.8083 0.4664 0.4174 free energy = -0.355855702210E+04 energy without entropy= -0.355864830752E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 8) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1393708E-03 (-0.2312353E-03) number of electron 1802.0000204 magnetization augmentation part 100.6358888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0711 2.4308 1.1813 1.1813 0.9162 0.9162 0.4105 0.4614 free energy = -0.355855688273E+04 energy without entropy= -0.355864897508E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 9) --------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) : 0.1640123E-04 (-0.4955505E-04) number of electron 1802.0000204 magnetization augmentation part 100.6370649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 2.4799 1.4150 1.0282 1.0282 1.1570 0.7111 0.4063 0.4799 free energy = -0.355855686633E+04 energy without entropy= -0.355864892822E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 10) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.9681389E-06 (-0.1340196E-04) number of electron 1802.0000204 magnetization augmentation part 100.6366447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 2.5065 1.7344 0.9602 0.9602 1.0023 0.9135 0.9135 0.4085 0.4701 free energy = -0.355855686536E+04 energy without entropy= -0.355864901440E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.6477931E-06 (-0.3497469E-05) number of electron 1802.0000204 magnetization augmentation part 100.6366447 magnetization free energy = -0.355855686601E+04 energy without entropy= -0.355864905529E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8014 2 -54.7166 3 -54.7741 4 -54.6206 5 -55.9998 6 -54.6787 7 -56.8785 8 -56.9251 9 -55.5422 10 -53.9197 11 -53.9070 12 -53.9567 13 -53.9376 14 -54.0730 15 -54.2281 16 -53.9969 17 -53.5954 18 -53.7902 19 -53.9314 20 -54.1007 21 -55.4003 22 -56.1100 23 -54.5553 24 -54.7035 25 -54.5691 26 -54.7861 27 -54.7420 28 -53.3907 29 -53.3419 30 -57.0284 31 -57.1407 32 -55.4098 33 -54.0807 34 -54.2180 35 -54.2210 36 -54.3541 37 -54.8799 38 -56.3572 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-0.033947 -0.084309 -0.119994 2.94232 0.79069 10.72723 0.051447 -0.169901 -0.275256 0.87470 15.34658 12.50628 -0.389431 -0.304919 0.353571 1.50648 14.13126 16.12325 0.105266 -0.010386 0.061497 0.37327 2.90562 8.46626 -0.041393 0.184717 0.110505 7.90834 11.44705 6.46362 0.145827 0.041882 -0.016609 14.18763 13.78333 8.66493 0.111411 -0.030149 -0.075320 0.39337 3.78697 15.26197 -0.399580 -0.317074 0.126000 5.22308 2.02810 8.63290 -0.141996 0.071918 0.090524 14.67370 6.44937 12.30814 0.066422 0.092542 0.021009 9.95130 3.35417 17.14198 -0.042469 0.049925 0.064654 10.80849 14.81229 3.83143 -0.280122 0.133128 -0.118137 17.72417 16.98305 6.70008 0.026770 0.014565 -0.202484 1.73235 17.45957 11.84970 0.069771 -0.161563 -0.263587 8.63292 4.59220 10.08589 0.137218 -0.109548 -0.073406 12.26022 13.13425 14.79059 0.052681 -0.010641 0.140539 13.69336 13.15947 16.45600 0.032377 -0.024697 -0.046167 13.66620 14.76588 15.02146 0.021126 -0.095549 0.009095 14.91760 10.12791 14.03722 0.069009 0.090471 0.034267 13.76373 10.76146 15.77663 0.076627 0.007969 -0.104169 12.86686 10.82415 13.80331 0.061331 -0.015911 0.081517 2.79518 16.65600 3.75295 0.192463 -0.011569 -0.020648 3.69305 14.71104 3.42033 -0.112749 0.179520 0.169774 3.03854 15.37677 5.47924 0.015861 0.254122 -0.092383 5.82470 15.97061 2.44241 0.105362 -0.113163 0.069354 4.75425 -0.50264 2.97062 0.009993 -0.017113 0.007016 6.79401 17.46109 3.67366 0.257029 -0.028007 0.140938 4.02905 8.45133 18.01358 0.038891 0.036358 0.003009 6.06993 7.96758 0.31518 -0.071263 -0.025307 -0.023666 5.73842 9.37488 -1.27695 0.046489 -0.104361 0.003441 4.45399 8.70200 14.99275 -0.077694 -0.151947 -0.071366 6.59912 8.29026 14.84796 0.034314 0.132606 0.011752 5.15648 6.87781 14.03329 0.099074 -0.083706 0.023675 13.83096 3.57592 6.76698 -0.077678 -0.023107 -0.013940 12.30794 2.01784 6.79659 -0.067054 0.080277 0.019568 12.12988 3.74993 8.10467 -0.282197 0.034229 -0.017154 12.44332 0.09109 8.47286 0.014198 0.129337 -0.055463 13.44122 0.38448 10.39193 0.001388 0.045068 -0.075705 11.64233 1.50629 9.90684 -0.048511 -0.002611 -0.026944 6.25644 1.53253 4.53127 -0.179181 -0.012544 -0.080879 7.19328 3.47704 4.60541 0.328015 0.177318 -0.021808 7.84885 2.13611 3.07916 0.122616 0.042315 -0.005241 9.39847 5.47882 2.56068 -0.020381 0.307074 -0.094157 8.55352 5.83327 4.46765 0.203766 -0.130582 -0.472076 11.08946 0.14746 6.00751 0.521383 -0.001112 0.109791 1.86513 2.74777 -0.03653 0.174952 0.629929 -0.155798 2.38004 1.66192 1.82754 -0.461631 0.147700 -0.211515 2.14555 0.63825 -0.04925 -0.181288 -0.325014 -0.084147 0.01247 1.58272 2.41711 0.101044 -0.164706 -0.206552 16.69080 -0.15222 1.13709 0.327218 0.056922 0.026843 0.46587 -0.87439 1.40912 0.032973 0.233792 -0.232797 ----------------------------------------------------------------------------------- total drift: -0.036729 -0.070083 0.006118 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3558.5568660071 eV energy without entropy= -3558.6490552860 energy(sigma->0) = -3558.58759577 d Force = 0.4722659E+00[ 0.260E+00, 0.685E+00] d Energy = 0.4699305E+00 0.234E-02 d Force = 0.3937028E+03[ 0.392E+03, 0.395E+03] d Ewald = 0.3937028E+03 0.773E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.469930 1 .order -0.472266 -0.684677 -0.259855 (g-gl).g = 0.316E+01 g.g = 0.318E+01 gl.gl = 0.294E+01 g(Force) = 0.318E+01 g(Stress)= 0.000E+00 ortho =-0.217E-01 gamma = 1.07521 trial = 0.21721 opt step = 0.35770 (harmonic = 0.35007) maximal distance =0.06763575 next E = -3558.640273 (d E = -0.55334) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1410974E+00 (-0.1148321E+02) number of electron 1802.0000174 magnetization augmentation part 100.6038822 magnetization free energy = -0.355841576800E+04 energy without entropy= -0.355850822249E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.2368041E+00 (-0.2910157E+00) number of electron 1802.0000175 magnetization augmentation part 100.6293601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.355865257208E+04 energy without entropy= -0.355874435889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.1161248E-01 (-0.7312581E-02) number of electron 1802.0000174 magnetization augmentation part 100.6210265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 1.0485 1.5486 free energy = -0.355864095960E+04 energy without entropy= -0.355873249318E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.4750306E-02 (-0.6699708E-02) number of electron 1802.0000175 magnetization augmentation part 100.5863805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 2.0836 0.9856 0.3606 free energy = -0.355864570991E+04 energy without entropy= -0.355874044031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 2928 total energy-change (2. order) : 0.5232313E-02 (-0.1317572E-01) number of electron 1802.0000174 magnetization augmentation part 100.6058875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 2.2756 0.8021 0.8021 0.3043 free energy = -0.355864047759E+04 energy without entropy= -0.355873157352E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 6) --------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) : 0.7811525E-03 (-0.4748463E-03) number of electron 1802.0000174 magnetization augmentation part 100.6068257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 2.3447 0.9413 0.9413 0.7253 0.3289 free energy = -0.355863969644E+04 energy without entropy= -0.355873222101E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 7) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.4458174E-03 (-0.4850916E-03) number of electron 1802.0000174 magnetization augmentation part 100.6086918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 2.3734 1.0585 1.0585 0.7927 0.5379 0.3317 free energy = -0.355863925062E+04 energy without entropy= -0.355873138954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 8) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2805772E-04 (-0.8368276E-04) number of electron 1802.0000174 magnetization augmentation part 100.6083351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 2.4349 1.1993 1.1993 0.9206 0.9206 0.3308 0.5113 free energy = -0.355863922257E+04 energy without entropy= -0.355873183183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 9) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.3237205E-05 (-0.1530795E-04) number of electron 1802.0000174 magnetization augmentation part 100.6089600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.4847 1.4742 1.0363 1.0363 1.1224 0.7232 0.3308 0.5208 free energy = -0.355863921933E+04 energy without entropy= -0.355873180086E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 10) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.4608461E-05 (-0.5758726E-05) number of electron 1802.0000174 magnetization augmentation part 100.6089600 magnetization free energy = -0.355863922394E+04 energy without entropy= -0.355873186074E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8352 2 -54.7566 3 -54.8050 4 -54.6535 5 -56.0275 6 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0.211E+03 -.501E+03 0.162E+03 -.187E+02 0.248E+02 -.213E+02 0.469E-03 -.418E-02 0.144E-01 ----------------------------------------------------------------------------------------------- -.172E+02 0.175E+03 -.149E+03 -.520E-11 -.421E-11 -.148E-11 0.172E+02 -.175E+03 0.149E+03 -.574E-01 0.382E-01 0.789E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 17.52759 3.07075 6.52015 -0.181406 0.183704 -0.315635 17.20577 4.19355 7.27455 0.042543 -0.019208 -0.070970 16.48911 5.25260 6.71967 0.113327 -0.049003 0.011395 17.21923 2.98539 5.16873 0.125042 -0.064140 0.276740 16.76314 4.16212 4.58239 0.093233 0.026343 0.159352 16.28565 5.24553 5.34293 -0.057495 0.097630 -0.163035 17.93394 4.10010 8.55316 0.200172 0.754975 1.134960 0.24542 2.28945 7.24100 0.554387 -0.713365 -0.148209 0.15048 4.35039 3.02674 0.294460 0.096333 -0.378935 1.14210 3.94292 3.92157 -0.123736 0.127403 -0.036611 2.47684 4.01739 3.56368 0.179937 0.068564 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0.054500 0.034397 0.46571 -0.89200 1.40859 -0.023621 0.326490 -0.281018 ----------------------------------------------------------------------------------- total drift: -0.020638 -0.031893 0.023232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3558.6392239370 eV energy without entropy= -3558.7318607414 energy(sigma->0) = -3558.67010287 d Force = 0.8319740E-01[-0.168E-02, 0.168E+00] d Energy = 0.8235793E-01 0.839E-03 d Force = 0.2533262E+03[ 0.253E+03, 0.254E+03] d Ewald = 0.2533263E+03-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.7807275E-01 (-0.2892901E+02) number of electron 1802.0000165 magnetization augmentation part 100.5777006 magnetization free energy = -0.355856114658E+04 energy without entropy= -0.355865308158E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5987176E+00 (-0.7422951E+00) number of electron 1802.0000165 magnetization augmentation part 100.6330065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 0.8493 free energy = -0.355915986413E+04 energy without entropy= -0.355925454991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) : 0.3023005E-01 (-0.2034199E-01) number of electron 1802.0000165 magnetization augmentation part 100.6171920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 1.0701 1.3893 free energy = -0.355912963408E+04 energy without entropy= -0.355922033090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 2808 total energy-change (2. order) :-0.9347070E-02 (-0.1192755E-01) number of electron 1802.0000166 magnetization augmentation part 100.5565309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 2.0560 0.9767 0.3725 free energy = -0.355913898115E+04 energy without entropy= -0.355923643708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 5) --------------------------------------- eigenvalue-minimisations : 2968 total energy-change (2. order) : 0.9896434E-02 (-0.4507348E-01) number of electron 1802.0000164 magnetization augmentation part 100.5862043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0439 2.2578 0.8001 0.8001 0.3173 free energy = -0.355912908472E+04 energy without entropy= -0.355922129338E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 6) --------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) : 0.3036930E-02 (-0.2086917E-02) number of electron 1802.0000164 magnetization augmentation part 100.5891210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.3329 0.9176 0.9176 0.5944 0.3619 free energy = -0.355912604779E+04 energy without entropy= -0.355921813595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 7) --------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.2071967E-02 (-0.1266140E-02) number of electron 1802.0000165 magnetization augmentation part 100.5919419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 2.3610 1.0362 1.0362 0.8206 0.3579 0.4805 free energy = -0.355912397582E+04 energy without entropy= -0.355921761348E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 8) --------------------------------------- eigenvalue-minimisations : 2736 total energy-change (2. order) : 0.2451203E-03 (-0.4260940E-03) number of electron 1802.0000165 magnetization augmentation part 100.5911047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 2.4150 1.1486 1.1486 0.8999 0.8999 0.3561 0.4816 free energy = -0.355912373070E+04 energy without entropy= -0.355921758772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 9) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1722612E-04 (-0.4366752E-04) number of electron 1802.0000165 magnetization augmentation part 100.5920823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 2.4740 1.2689 1.2689 1.0239 1.0239 0.7350 0.3560 0.4891 free energy = -0.355912374793E+04 energy without entropy= -0.355921745744E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 10) --------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.2595974E-05 (-0.1607962E-04) number of electron 1802.0000165 magnetization augmentation part 100.5917659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0942 2.5177 1.7320 0.9412 0.9412 1.0510 0.9117 0.9117 0.3562 0.4855 free energy = -0.355912374533E+04 energy without entropy= -0.355921765152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 11) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4557369E-06 (-0.4232573E-05) number of electron 1802.0000165 magnetization augmentation part 100.5917659 magnetization free energy = -0.355912374579E+04 energy without entropy= -0.355921767689E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8141 2 -54.7410 3 -54.7928 4 -54.6406 5 -56.0063 6 -54.6943 7 -56.8510 8 -56.9472 9 -55.5299 10 -53.9192 11 -53.9071 12 -53.9555 13 -53.9416 14 -54.0705 15 -54.2303 16 -53.9920 17 -53.5915 18 -53.7799 19 -53.9337 20 -54.0926 21 -55.4067 22 -56.1206 23 -54.5588 24 -54.7080 25 -54.5700 26 -54.7897 27 -54.7488 28 -53.3957 29 -53.3627 30 -57.0152 31 -57.1400 32 -55.4110 33 -54.0733 34 -54.2001 35 -54.2303 36 -54.3512 37 -54.8765 38 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7.5179 0.00000 1167 7.5388 0.00000 1168 7.5491 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.014 13.313 0.000 0.001 0.001 -0.002 -0.002 -0.003 13.313 17.696 0.000 0.001 0.001 -0.003 -0.002 -0.004 0.000 0.000 -4.162 -0.001 0.002 8.142 0.002 -0.003 0.001 0.001 -0.001 -4.169 -0.003 0.002 8.153 0.004 0.001 0.001 0.002 -0.003 -4.162 -0.003 0.004 8.143 -0.002 -0.003 8.142 0.002 -0.003 -18.052 -0.001 0.003 -0.002 -0.002 0.002 8.153 0.004 -0.001 -18.069 -0.005 -0.003 -0.004 -0.003 0.004 8.143 0.003 -0.005 -18.057 total augmentation occupancy for first ion, spin component: 1 8.554 -3.869 0.271 -0.064 0.076 0.042 -0.005 0.016 -3.869 1.825 -0.161 0.032 -0.059 -0.022 0.001 -0.010 0.271 -0.161 1.655 0.149 -0.210 0.141 0.020 -0.033 -0.064 0.032 0.149 1.854 0.142 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30890.97465 219.16453 5.39284 -57.94425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 6.7159580 14.3844245 40.7252767 -2.6495580 18.6533794 -6.0413342 in kB 1.7536842 3.7560894 10.6342648 -0.6918578 4.8708073 -1.5775251 external PRESSURE = 5.3813461 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.022388 0.062993 -0.042183 14.98163 11.57310 17.72215 -0.025949 0.033595 -0.045768 15.84056 9.86745 16.23114 0.001525 -0.026941 -0.000563 14.34808 6.64832 16.42888 0.018392 0.022156 -0.049450 16.35497 7.71261 17.52590 0.082310 -0.035266 0.012649 18.19004 8.44086 13.68413 -0.034648 0.100047 -0.043217 14.52009 12.50420 2.91200 0.011167 0.040327 -0.045876 15.43934 11.05036 2.51306 -0.019968 0.063165 0.035639 14.24844 11.70703 1.36678 0.097065 -0.005840 -0.013425 18.13328 13.40356 2.05596 -0.004407 0.082715 0.006233 17.47176 12.09525 3.06679 0.063822 0.050042 -0.094286 16.93916 13.75850 3.27997 -0.024179 0.026300 -0.009631 15.01044 4.52879 8.19417 0.047637 -0.144250 0.055244 15.37120 6.42683 9.65014 -0.131922 0.001565 0.089442 13.30729 4.28089 12.77112 0.082619 0.142998 -0.006837 13.01236 2.41647 11.35635 0.028061 0.039138 -0.010419 17.49962 17.72807 9.32355 -0.048649 0.020973 -0.069513 15.76389 1.00404 10.14003 0.069945 -0.095672 0.063834 14.51761 1.68224 6.07469 -0.079066 0.046554 0.141319 16.21124 0.21096 5.29713 -0.056643 0.022162 0.024300 0.33764 15.33806 2.99372 0.106273 -0.030989 0.055567 1.42274 13.42853 7.52726 0.020472 -0.101356 0.097186 1.69234 13.20232 3.22100 0.063882 0.009598 0.100356 0.44286 8.84331 5.75749 -0.062637 -0.089418 -0.063246 1.81959 10.58749 6.81969 -0.115183 -0.034170 0.030553 3.42528 11.74166 3.01121 0.020019 0.015737 0.083579 2.13136 9.94798 1.91304 0.020663 -0.016048 0.049308 14.28586 8.87157 4.81153 -0.031191 0.027107 0.001815 16.60729 8.70354 5.03090 0.013599 -0.005656 -0.055800 17.03382 8.53072 0.76767 -0.045166 0.031146 -0.056737 14.61369 8.91033 0.50316 -0.041159 -0.011304 -0.037342 12.61239 11.91949 6.07725 0.002343 0.030336 0.134364 12.99309 9.78429 4.91505 -0.165087 -0.166897 0.049203 11.47395 11.38615 1.20246 0.006248 0.010731 0.007231 1.31016 6.65312 4.02567 -0.056155 -0.024968 -0.016807 17.89628 6.32377 3.62547 -0.005826 -0.031011 -0.029097 -0.01874 7.31383 4.99904 0.036541 -0.051748 -0.099548 0.80234 8.88585 1.04407 0.043518 -0.042744 0.046126 0.32316 7.20860 1.13615 -0.085318 -0.061119 0.033609 1.88802 7.68977 1.80045 0.047678 -0.020426 -0.059187 9.32600 -0.46329 6.86836 -0.051871 0.114558 0.065139 10.37069 15.75442 6.33052 0.032975 0.183893 -0.105103 9.77144 16.67107 2.15945 0.202334 0.089591 -0.126068 8.82092 0.47515 2.69301 0.012001 -0.052909 -0.058735 6.50383 4.55155 8.34252 0.255212 0.064654 -0.160012 6.31731 3.05543 6.49581 0.055823 -0.060332 -0.233779 10.27148 1.50597 7.25196 -0.011486 -0.137531 0.132865 10.30623 2.76555 9.28633 -0.205314 0.188181 -0.067943 11.71130 4.63759 12.76008 -0.041619 -0.028205 0.133409 7.14194 6.48279 13.50566 -0.073687 0.066258 0.007800 11.27052 6.13255 14.71847 -0.082806 -0.081617 0.090764 8.46479 10.04031 11.25138 0.089242 -0.002680 -0.085062 8.49745 7.90248 12.38416 0.025228 0.020299 -0.009349 10.12469 9.76204 15.92187 -0.062317 -0.007568 0.043128 10.09409 11.93931 14.75791 -0.027977 0.062774 -0.000906 6.69328 13.65280 8.32199 -0.001746 -0.015151 0.004765 8.82620 13.46424 9.55307 -0.020613 -0.068330 -0.017028 6.71309 11.69278 12.87991 0.069326 -0.019662 -0.035943 4.58985 11.86130 11.61368 0.019534 0.004364 -0.000820 4.38824 17.40251 8.57386 -0.024627 -0.173214 -0.013630 4.99819 15.06822 7.90931 0.087576 -0.093486 -0.080139 2.47405 13.45392 11.05071 0.062646 -0.039044 -0.214912 11.38404 12.20041 11.81186 0.102068 0.013168 -0.050347 10.67809 13.35803 10.67018 -0.010092 -0.002664 -0.059529 10.45778 11.59688 10.42357 0.034718 -0.023957 -0.098329 8.47255 13.57127 13.66013 0.038557 0.000585 -0.063686 9.25734 14.54368 12.38565 0.054787 -0.024751 -0.067365 10.24926 13.65051 13.55544 0.054434 0.016543 -0.056918 2.91707 1.74703 15.29766 -0.005680 0.110530 -0.062319 3.32162 0.82640 13.02644 -0.014645 0.123960 -0.023322 17.90841 17.04861 13.32933 0.099202 0.363842 0.031131 17.39769 0.01172 15.35666 0.070684 -0.128458 -0.051959 14.41402 3.57667 1.57315 -0.039955 0.010598 -0.135785 16.02309 1.83167 1.90526 -0.077198 -0.143663 0.037557 0.40291 3.89468 17.61697 0.005247 -0.243347 -0.023556 17.02003 5.47898 17.05798 -0.143636 -0.308242 -0.009091 1.19456 2.75566 9.11714 -0.014510 -0.074591 0.033208 14.77343 5.39438 18.20638 0.128989 -0.058865 -0.066069 17.97682 4.91938 9.50877 0.090128 -1.032118 -1.040975 0.93604 1.35841 6.82361 -0.160746 0.333644 0.334273 17.07658 4.35204 3.26055 0.011151 -0.043888 0.287971 5.86055 17.66802 -0.10979 -0.018999 -0.124737 -0.097422 2.55489 12.15327 16.91399 -0.053332 0.008412 -0.037389 1.45826 16.38251 15.42285 0.042765 0.042953 -0.001553 14.88063 11.70330 7.74610 0.019733 -0.192899 -0.087824 13.55637 16.04551 8.77428 -0.022305 0.017922 0.027202 14.99043 16.62506 3.51777 -0.267059 0.058743 -0.122222 12.05650 7.35696 6.36192 0.238900 -0.206312 -0.372004 6.11377 9.87384 6.30984 0.267358 -0.032785 0.051759 10.06983 12.26294 6.92578 -0.326932 -0.139449 0.025363 3.53773 3.57307 8.00110 0.215502 -0.231614 0.303538 7.20510 1.34922 9.75393 -0.145414 -0.255466 0.202017 4.75276 2.53646 14.20124 0.156761 0.077560 -0.177373 13.58521 1.34793 13.18811 0.024700 0.075544 0.075749 -0.26733 -0.16542 17.64966 0.000062 0.120946 0.133635 17.69496 5.25146 13.70634 -0.063606 -0.113993 -0.127796 8.71337 1.73463 0.07753 0.203871 0.061102 -0.091919 11.89781 4.39954 16.32727 -0.061663 -0.189304 0.014349 14.48221 -0.59494 17.27016 -0.091708 -0.070382 -0.004646 0.03431 8.86074 16.26750 0.051087 0.097555 0.036185 13.22646 5.77055 14.03880 -0.449386 -0.068141 0.178560 16.55971 7.47445 11.28461 0.008035 0.091522 -0.054365 17.76410 17.65550 4.42492 0.086083 -0.222416 0.322403 18.20788 15.69671 8.62970 -0.042249 -0.027757 0.004010 2.79288 12.48967 5.55881 -0.014121 -0.029640 0.026305 12.90284 9.40159 2.31749 0.027905 0.000150 0.023818 11.94121 14.55496 5.89864 -0.087139 -0.236098 -0.319341 10.11049 14.31756 1.61637 0.237624 -0.054473 0.396203 10.96865 4.67672 10.08345 -0.287657 0.107206 0.260440 6.53676 5.50153 10.71894 0.199172 -0.012460 0.030220 9.20847 7.52536 14.97367 -0.023250 0.199688 -0.098802 4.32059 12.86937 9.19036 -0.003461 -0.168457 -0.123875 2.93468 0.77784 10.68242 0.028766 -0.062401 -0.240377 0.84905 15.34126 12.48038 0.030073 0.042114 -0.019314 1.51901 14.13044 16.10600 0.098989 -0.107818 0.030161 0.41664 2.93375 8.48585 -0.093453 0.100065 0.070979 7.90085 11.44098 6.47257 0.250996 0.027793 0.035475 14.18827 13.77579 8.67221 0.058797 -0.004513 0.085540 0.38068 3.80875 15.25712 -0.137338 -0.023913 -0.028981 5.22278 2.03048 8.62495 -0.175530 0.029154 -0.057561 14.67692 6.46982 12.30483 -0.028557 -0.022635 -0.105533 9.93833 3.35999 17.15465 0.055874 0.027225 0.053513 10.80662 14.81247 3.84593 -0.319830 0.081117 -0.356268 17.73568 16.97983 6.71714 0.014060 -0.040431 -0.303817 1.71880 17.45160 11.81841 0.072888 -0.001828 -0.034028 8.61910 4.60392 10.08314 0.289132 -0.102017 0.002920 12.26553 13.14207 14.80998 -0.007289 -0.012066 0.123523 13.70275 13.16986 16.46779 0.055501 -0.035671 0.008034 13.67408 14.77184 15.02966 0.005785 -0.083638 0.018889 14.90709 10.12784 14.05744 0.064276 0.063098 0.021596 13.75396 10.77037 15.79403 0.078008 -0.003654 -0.112061 12.85889 10.83459 13.81953 0.049318 -0.054175 0.063955 2.79140 16.64823 3.77758 -0.008978 0.138723 -0.128991 3.67807 14.70961 3.42838 -0.125338 0.014416 0.145535 3.03898 15.36625 5.49596 -0.009484 0.216436 -0.052594 5.79995 15.94130 2.43728 0.059365 -0.171972 0.017928 4.74405 -0.52147 2.95493 0.067763 -0.026763 0.033560 6.79629 17.42850 3.64390 0.102714 0.004059 0.136297 4.02125 8.45249 18.01108 -0.025620 0.054678 0.026452 6.06946 7.99018 0.29585 -0.057337 -0.113729 0.075165 5.71947 9.38411 -1.29552 -0.019782 -0.085667 -0.025315 4.43997 8.69226 14.97378 -0.135137 -0.034457 -0.099287 6.58813 8.29241 14.83258 0.010541 0.137711 -0.008340 5.14791 6.86710 14.02487 0.143666 -0.020570 0.056241 13.82114 3.57103 6.78359 -0.053862 -0.010642 -0.071256 12.31991 1.99366 6.80564 -0.081187 0.034327 0.006590 12.11089 3.71986 8.11360 -0.226608 -0.005298 -0.043294 12.47056 0.07899 8.49450 0.033376 0.066159 -0.115882 13.45611 0.39792 10.41759 0.018982 0.026243 -0.099235 11.64882 1.49287 9.90901 -0.096540 0.048624 0.013183 6.24785 1.53497 4.52100 -0.125938 0.006484 -0.043103 7.21292 3.48261 4.59899 0.192918 -0.084573 -0.016998 7.85596 2.12787 3.08017 0.048476 -0.014399 -0.021573 9.40273 5.54977 2.52795 -0.040955 0.146092 0.085281 8.53136 5.88574 4.41824 0.027245 0.074886 -0.207187 11.08435 0.15775 6.02754 -0.115277 -0.370025 0.007081 1.88042 2.71974 -0.04480 0.117390 0.408900 -0.158438 2.39992 1.63704 1.81136 -0.293551 0.101740 -0.112751 2.12963 0.58835 -0.05684 -0.177470 0.047297 0.052267 0.02923 1.55905 2.44228 0.059462 -0.144708 0.022479 16.68963 -0.16793 1.17108 0.219800 -0.006239 0.071368 0.46518 -0.91556 1.40445 -0.036415 0.362139 -0.302844 ----------------------------------------------------------------------------------- total drift: -0.012817 -0.039909 0.029294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3559.1237457851 eV energy without entropy= -3559.2176768882 energy(sigma->0) = -3559.15505615 d Force = 0.4860911E+00[ 0.276E+00, 0.696E+00] d Energy = 0.4845218E+00 0.157E-02 d Force = 0.3834842E+03[ 0.382E+03, 0.385E+03] d Ewald = 0.3834852E+03-0.979E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.484522 1 .order -0.486091 -0.696001 -0.276181 (g-gl).g = 0.283E+01 g.g = 0.285E+01 gl.gl = 0.318E+01 g(Force) = 0.285E+01 g(Stress)= 0.000E+00 ortho =-0.120E-01 gamma = 0.89182 trial = 0.24531 opt step = 0.41301 (harmonic = 0.40668) maximal distance =0.07471748 next E = -3559.217653 (d E = -0.57843) -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.4 % volume of typ 3: 1.0 % volume of typ 4: 0.3 % volume of typ 5: 0.9 % total charge # of ion s p d tot ------------------------------------------ 1 0.701 1.522 0.039 2.263 2 0.698 1.526 0.038 2.263 3 0.696 1.491 0.033 2.220 4 0.702 1.508 0.033 2.244 5 0.689 1.453 0.055 2.197 6 0.696 1.492 0.031 2.219 7 0.694 1.427 0.086 2.207 8 0.697 1.443 0.091 2.231 9 0.690 1.452 0.054 2.196 10 0.697 1.518 0.033 2.247 11 0.698 1.498 0.034 2.229 12 0.702 1.526 0.034 2.262 13 0.698 1.505 0.034 2.237 14 0.694 1.483 0.037 2.214 15 0.659 1.466 0.039 2.164 16 0.694 1.487 0.038 2.219 17 0.705 1.526 0.035 2.266 18 0.704 1.523 0.034 2.262 19 0.697 1.503 0.033 2.233 20 0.694 1.506 0.033 2.233 21 0.685 1.455 0.053 2.193 22 0.685 1.434 0.055 2.174 23 0.696 1.490 0.031 2.217 24 0.695 1.490 0.033 2.219 25 0.696 1.511 0.032 2.239 26 0.701 1.527 0.040 2.268 27 0.696 1.523 0.038 2.257 28 0.678 1.503 0.026 2.208 29 0.682 1.528 0.028 2.238 30 0.700 1.449 0.092 2.241 31 0.695 1.424 0.088 2.208 32 0.682 1.471 0.046 2.199 33 0.699 1.511 0.033 2.243 34 0.698 1.506 0.034 2.238 35 0.692 1.490 0.031 2.213 36 0.692 1.478 0.032 2.203 37 0.682 1.462 0.034 2.179 38 0.662 1.424 0.033 2.118 39 0.688 1.489 0.037 2.213 40 0.698 1.508 0.034 2.240 41 0.697 1.508 0.033 2.238 42 0.698 1.506 0.034 2.237 43 0.698 1.512 0.033 2.243 44 0.688 1.487 0.048 2.222 45 0.656 1.273 0.105 2.035 46 0.657 1.271 0.105 2.034 47 0.705 1.534 0.040 2.279 48 0.700 1.538 0.039 2.278 49 0.698 1.504 0.035 2.237 50 0.699 1.516 0.033 2.247 51 0.688 1.457 0.058 2.203 52 0.705 1.521 0.033 2.259 53 0.697 1.441 0.090 2.229 54 0.701 1.455 0.092 2.248 55 0.689 1.472 0.057 2.219 56 0.702 1.521 0.033 2.257 57 0.700 1.513 0.035 2.247 58 0.700 1.528 0.034 2.263 59 0.700 1.513 0.034 2.248 60 0.694 1.485 0.038 2.216 61 0.658 1.453 0.038 2.149 62 0.691 1.471 0.036 2.198 63 0.701 1.495 0.034 2.230 64 0.703 1.524 0.034 2.261 65 0.695 1.491 0.033 2.219 66 0.699 1.509 0.033 2.240 67 0.688 1.455 0.053 2.196 68 0.690 1.445 0.056 2.191 69 0.696 1.503 0.031 2.231 70 0.695 1.482 0.033 2.211 71 0.696 1.502 0.032 2.230 72 0.699 1.515 0.038 2.252 73 0.696 1.524 0.038 2.257 74 0.685 1.511 0.027 2.223 75 0.682 1.543 0.029 2.254 76 0.696 1.438 0.089 2.223 77 0.696 1.428 0.088 2.212 78 0.684 1.477 0.047 2.207 79 0.693 1.497 0.031 2.221 80 0.698 1.497 0.034 2.229 81 0.700 1.514 0.033 2.247 82 0.706 1.523 0.035 2.264 83 0.687 1.491 0.037 2.215 84 0.669 1.481 0.037 2.187 85 0.689 1.493 0.037 2.219 86 0.697 1.496 0.033 2.226 87 0.697 1.504 0.032 2.234 88 0.701 1.514 0.035 2.249 89 0.700 1.520 0.033 2.254 90 0.689 1.492 0.049 2.230 91 0.660 1.312 0.114 2.086 92 0.659 1.296 0.109 2.063 93 0.709 1.549 0.042 2.301 94 0.697 1.534 0.039 2.270 95 0.697 1.487 0.034 2.218 96 0.699 1.530 0.034 2.263 97 0.692 1.445 0.056 2.193 98 0.695 1.504 0.031 2.231 99 0.697 1.427 0.088 2.211 100 0.701 1.460 0.093 2.254 101 0.690 1.470 0.055 2.215 102 0.703 1.527 0.034 2.264 103 0.703 1.511 0.035 2.249 104 0.698 1.515 0.033 2.245 105 0.697 1.500 0.034 2.231 106 0.698 1.496 0.038 2.233 107 0.657 1.453 0.037 2.147 108 0.686 1.448 0.034 2.168 109 0.698 1.487 0.033 2.218 110 0.697 1.500 0.032 2.229 111 0.693 1.479 0.032 2.205 112 0.691 1.491 0.031 2.213 113 0.682 1.431 0.051 2.164 114 0.682 1.433 0.054 2.169 115 0.703 1.520 0.034 2.257 116 0.705 1.510 0.035 2.250 117 0.690 1.481 0.030 2.201 118 0.692 1.494 0.037 2.224 119 0.699 1.529 0.041 2.269 120 0.684 1.524 0.028 2.236 121 0.680 1.495 0.026 2.201 122 0.698 1.417 0.088 2.203 123 0.697 1.394 0.047 2.137 124 0.681 1.472 0.046 2.198 125 0.704 1.522 0.034 2.260 126 0.701 1.500 0.034 2.235 127 0.697 1.494 0.032 2.224 128 0.694 1.477 0.031 2.202 129 0.682 1.443 0.033 2.159 130 0.658 1.376 0.028 2.062 131 0.678 1.451 0.033 2.162 132 0.693 1.466 0.031 2.190 133 0.689 1.480 0.031 2.201 134 0.704 1.513 0.035 2.252 135 0.703 1.520 0.034 2.256 136 0.682 1.463 0.045 2.190 137 0.656 1.283 0.109 2.047 138 0.654 1.268 0.105 2.027 139 0.693 1.494 0.037 2.223 140 0.703 1.554 0.041 2.298 141 0.705 1.520 0.036 2.262 142 0.690 1.483 0.030 2.203 143 0.684 1.437 0.055 2.176 144 0.702 1.528 0.034 2.263 145 0.699 1.452 0.090 2.241 146 0.694 1.407 0.087 2.187 147 0.683 1.436 0.050 2.169 148 0.695 1.506 0.033 2.233 149 0.696 1.496 0.033 2.225 150 0.699 1.502 0.032 2.234 151 0.697 1.493 0.033 2.222 152 0.692 1.478 0.037 2.206 153 0.659 1.464 0.038 2.162 154 0.695 1.491 0.038 2.224 155 0.696 1.496 0.033 2.225 156 0.698 1.518 0.033 2.249 157 0.701 1.517 0.035 2.253 158 0.700 1.531 0.034 2.266 159 0.692 1.468 0.055 2.214 160 0.691 1.459 0.057 2.206 161 0.699 1.510 0.033 2.242 162 0.698 1.506 0.034 2.238 163 0.698 1.508 0.033 2.239 164 0.702 1.519 0.039 2.260 165 0.704 1.548 0.040 2.292 166 0.680 1.514 0.027 2.220 167 0.683 1.521 0.028 2.231 168 0.698 1.438 0.090 2.226 169 0.702 1.467 0.095 2.264 170 0.687 1.489 0.048 2.224 171 0.696 1.505 0.033 2.234 172 0.699 1.508 0.033 2.241 173 0.703 1.537 0.035 2.274 174 0.705 1.530 0.036 2.271 175 0.692 1.508 0.038 2.238 176 0.668 1.473 0.037 2.178 177 0.690 1.505 0.038 2.233 178 0.697 1.498 0.034 2.229 179 0.695 1.507 0.033 2.234 180 0.704 1.523 0.036 2.262 181 0.703 1.531 0.034 2.268 182 0.690 1.498 0.050 2.237 183 0.656 1.280 0.108 2.043 184 0.661 1.307 0.113 2.080 185 0.703 1.531 0.040 2.274 186 0.702 1.546 0.040 2.288 187 0.701 1.499 0.034 2.234 188 0.700 1.520 0.034 2.253 189 0.694 1.450 0.056 2.201 190 0.698 1.506 0.032 2.237 191 0.700 1.443 0.089 2.232 192 0.698 1.448 0.091 2.237 193 0.695 1.474 0.058 2.226 194 0.703 1.523 0.035 2.261 195 0.700 1.506 0.034 2.240 196 0.697 1.512 0.033 2.243 197 0.697 1.498 0.033 2.228 198 0.693 1.478 0.037 2.207 199 0.658 1.460 0.038 2.157 200 0.694 1.471 0.037 2.201 201 0.697 1.495 0.033 2.226 202 0.696 1.503 0.032 2.231 203 0.698 1.498 0.033 2.229 204 0.698 1.506 0.033 2.237 205 0.684 1.439 0.051 2.174 206 0.686 1.435 0.054 2.174 207 0.703 1.524 0.034 2.261 208 0.704 1.516 0.036 2.256 209 0.689 1.480 0.030 2.199 210 0.690 1.490 0.036 2.216 211 0.706 1.552 0.041 2.299 212 0.682 1.516 0.027 2.225 213 0.679 1.522 0.027 2.228 214 0.691 1.401 0.085 2.177 215 0.701 1.466 0.092 2.260 216 0.684 1.474 0.047 2.205 217 0.695 1.502 0.030 2.228 218 0.676 1.411 0.048 2.135 219 0.694 1.494 0.032 2.221 220 0.697 1.492 0.033 2.222 221 0.687 1.481 0.036 2.203 222 0.691 1.472 0.035 2.198 223 0.686 1.493 0.037 2.216 224 0.699 1.486 0.033 2.217 225 0.695 1.510 0.033 2.237 226 0.704 1.509 0.034 2.247 227 0.701 1.521 0.033 2.255 228 0.689 1.487 0.049 2.225 229 0.825 1.027 0.068 1.920 230 0.662 1.301 0.109 2.072 231 0.697 1.508 0.038 2.243 232 0.704 1.551 0.041 2.295 233 0.706 1.513 0.035 2.253 234 0.698 1.505 0.032 2.235 235 0.691 1.454 0.057 2.202 236 0.708 1.506 0.033 2.247 237 0.704 1.458 0.093 2.254 238 0.695 1.431 0.090 2.215 239 0.690 1.454 0.054 2.198 240 0.697 1.526 0.033 2.257 241 0.701 1.509 0.035 2.245 242 0.693 1.509 0.032 2.235 243 0.694 1.493 0.033 2.220 244 0.693 1.496 0.037 2.227 245 0.661 1.473 0.039 2.173 246 0.693 1.470 0.036 2.199 247 0.696 1.494 0.033 2.222 248 0.698 1.508 0.033 2.240 249 0.695 1.488 0.032 2.215 250 0.697 1.503 0.033 2.232 251 0.690 1.453 0.054 2.197 252 0.692 1.444 0.057 2.194 253 0.700 1.497 0.032 2.228 254 0.700 1.496 0.034 2.230 255 0.699 1.505 0.033 2.237 256 0.704 1.531 0.040 2.274 257 0.699 1.532 0.039 2.270 258 0.677 1.502 0.026 2.205 259 0.684 1.517 0.028 2.230 260 0.702 1.443 0.091 2.236 261 0.700 1.442 0.090 2.232 262 0.694 1.482 0.051 2.227 263 0.699 1.513 0.033 2.245 264 0.702 1.496 0.034 2.231 265 0.700 1.517 0.033 2.250 266 0.714 1.487 0.035 2.235 267 0.689 1.494 0.038 2.221 268 0.671 1.364 0.050 2.085 269 0.689 1.475 0.035 2.199 270 0.705 1.503 0.034 2.241 271 0.702 1.506 0.034 2.242 272 0.700 1.493 0.033 2.226 273 0.696 1.501 0.033 2.230 274 0.697 1.496 0.034 2.227 275 0.664 1.317 0.105 2.086 276 0.658 1.290 0.109 2.058 277 0.164 0.002 0.000 0.167 278 0.161 0.002 0.000 0.163 279 0.163 0.002 0.000 0.165 280 0.166 0.002 0.000 0.168 281 0.168 0.003 0.000 0.171 282 0.167 0.002 0.000 0.170 283 0.168 0.002 0.000 0.171 284 0.169 0.002 0.000 0.172 285 0.172 0.003 0.000 0.174 286 0.169 0.002 0.000 0.171 287 0.167 0.002 0.000 0.170 288 0.165 0.002 0.000 0.167 289 0.165 0.002 0.000 0.168 290 0.165 0.002 0.000 0.167 291 0.165 0.002 0.000 0.167 292 0.166 0.002 0.000 0.168 293 0.167 0.002 0.000 0.170 294 0.169 0.002 0.000 0.171 295 0.167 0.002 0.000 0.170 296 0.167 0.002 0.000 0.169 297 0.168 0.002 0.000 0.171 298 0.166 0.002 0.000 0.169 299 0.163 0.002 0.000 0.166 300 0.166 0.002 0.000 0.168 301 0.162 0.002 0.000 0.165 302 0.168 0.002 0.000 0.171 303 0.167 0.002 0.000 0.170 304 0.163 0.002 0.000 0.166 305 0.164 0.002 0.000 0.167 306 0.165 0.003 0.000 0.168 307 0.168 0.003 0.000 0.171 308 0.169 0.002 0.000 0.171 309 0.166 0.003 0.000 0.169 310 0.169 0.003 0.000 0.171 311 0.169 0.003 0.000 0.172 312 0.168 0.002 0.000 0.171 313 0.167 0.002 0.000 0.169 314 0.166 0.002 0.000 0.168 315 0.168 0.002 0.000 0.170 316 0.163 0.002 0.000 0.165 317 0.165 0.002 0.000 0.168 318 0.163 0.002 0.000 0.165 319 0.166 0.002 0.000 0.168 320 0.168 0.002 0.000 0.170 321 0.171 0.002 0.000 0.174 322 0.169 0.002 0.000 0.172 323 0.168 0.002 0.000 0.170 324 0.172 0.003 0.000 0.175 325 0.167 0.002 0.000 0.169 326 0.165 0.002 0.000 0.168 327 0.163 0.002 0.000 0.166 328 0.169 0.003 0.000 0.172 329 0.162 0.002 0.000 0.165 330 0.165 0.002 0.000 0.167 331 0.166 0.002 0.000 0.169 332 0.163 0.003 0.000 0.166 333 0.164 0.002 0.000 0.166 334 0.164 0.002 0.000 0.166 335 0.166 0.002 0.000 0.168 336 0.168 0.002 0.000 0.171 337 0.164 0.002 0.000 0.167 338 0.166 0.002 0.000 0.169 339 0.165 0.002 0.000 0.167 340 0.164 0.002 0.000 0.166 341 0.167 0.002 0.000 0.170 342 0.166 0.002 0.000 0.168 343 0.166 0.002 0.000 0.168 344 0.160 0.003 0.000 0.163 345 0.167 0.002 0.000 0.169 346 0.163 0.003 0.000 0.165 347 0.166 0.002 0.000 0.168 348 0.168 0.002 0.000 0.171 349 0.168 0.002 0.000 0.171 350 0.167 0.002 0.000 0.169 351 0.166 0.002 0.000 0.168 352 0.166 0.002 0.000 0.168 353 0.166 0.002 0.000 0.169 354 0.168 0.003 0.000 0.171 355 0.168 0.002 0.000 0.170 356 0.166 0.002 0.000 0.169 357 0.164 0.002 0.000 0.166 358 0.166 0.002 0.000 0.168 359 0.169 0.003 0.000 0.172 360 0.166 0.003 0.000 0.168 361 0.168 0.003 0.000 0.171 362 0.164 0.002 0.000 0.166 363 0.167 0.002 0.000 0.169 364 0.167 0.002 0.000 0.169 365 0.167 0.002 0.000 0.169 366 0.161 0.002 0.000 0.164 367 0.166 0.002 0.000 0.168 368 0.164 0.002 0.000 0.167 369 0.167 0.002 0.000 0.169 370 0.167 0.002 0.000 0.169 371 0.168 0.002 0.000 0.171 372 0.163 0.002 0.000 0.165 373 0.166 0.002 0.000 0.168 374 0.162 0.002 0.000 0.164 375 0.167 0.002 0.000 0.170 376 0.167 0.002 0.000 0.169 377 0.167 0.002 0.000 0.169 378 0.169 0.002 0.000 0.172 379 0.164 0.002 0.000 0.166 380 0.170 0.002 0.000 0.172 381 0.168 0.003 0.000 0.171 382 0.163 0.002 0.000 0.165 383 0.167 0.003 0.000 0.170 384 0.168 0.002 0.000 0.171 385 0.163 0.002 0.000 0.166 386 0.166 0.002 0.000 0.168 387 0.168 0.002 0.000 0.170 388 0.164 0.003 0.000 0.167 389 0.162 0.002 0.000 0.164 390 0.163 0.002 0.000 0.166 391 0.165 0.002 0.000 0.168 392 0.168 0.002 0.000 0.170 393 0.164 0.002 0.000 0.166 394 0.164 0.002 0.000 0.166 395 0.167 0.002 0.000 0.169 396 0.169 0.002 0.000 0.171 397 0.165 0.002 0.000 0.168 398 0.167 0.002 0.000 0.170 399 0.164 0.002 0.000 0.167 400 0.164 0.002 0.000 0.167 401 0.170 0.003 0.000 0.172 402 0.162 0.002 0.000 0.165 403 0.165 0.002 0.000 0.167 404 0.171 0.002 0.000 0.173 405 0.168 0.002 0.000 0.170 406 0.167 0.002 0.000 0.169 407 0.169 0.002 0.000 0.171 408 0.166 0.002 0.000 0.168 409 0.168 0.002 0.000 0.170 410 0.163 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.167 0.003 0.000 0.170 413 0.163 0.002 0.000 0.165 414 0.168 0.002 0.000 0.171 415 0.166 0.003 0.000 0.169 416 0.167 0.003 0.000 0.170 417 0.166 0.003 0.000 0.169 418 0.165 0.002 0.000 0.168 419 0.162 0.002 0.000 0.165 420 0.166 0.002 0.000 0.168 421 0.166 0.002 0.000 0.169 422 0.164 0.002 0.000 0.167 423 0.167 0.002 0.000 0.169 424 0.165 0.002 0.000 0.167 425 0.165 0.002 0.000 0.167 426 0.165 0.002 0.000 0.167 427 0.164 0.002 0.000 0.166 428 0.163 0.002 0.000 0.166 429 0.165 0.002 0.000 0.167 430 0.161 0.002 0.000 0.164 431 0.165 0.002 0.000 0.168 432 0.165 0.002 0.000 0.168 433 0.166 0.002 0.000 0.168 434 0.168 0.002 0.000 0.170 435 0.167 0.002 0.000 0.169 436 0.167 0.002 0.000 0.169 437 0.168 0.003 0.000 0.170 438 0.166 0.002 0.000 0.169 439 0.161 0.002 0.000 0.163 440 0.168 0.003 0.000 0.171 441 0.168 0.002 0.000 0.170 442 0.167 0.002 0.000 0.169 443 0.169 0.003 0.000 0.171 444 0.165 0.002 0.000 0.168 445 0.157 0.004 0.000 0.161 446 0.165 0.002 0.000 0.167 447 1.278 2.851 0.022 4.151 448 1.276 2.875 0.023 4.173 449 1.254 2.901 0.022 4.177 450 1.242 2.919 0.020 4.181 451 1.276 2.881 0.024 4.181 452 1.279 2.892 0.024 4.195 453 1.276 2.883 0.023 4.181 454 1.279 2.884 0.024 4.188 455 1.247 2.928 0.023 4.199 456 1.247 2.913 0.021 4.181 457 1.278 2.875 0.024 4.177 458 1.277 2.876 0.023 4.175 459 1.277 2.872 0.023 4.172 460 1.278 2.882 0.024 4.184 461 1.247 2.930 0.022 4.199 462 1.240 2.911 0.019 4.170 463 1.264 2.919 0.020 4.203 464 1.280 2.878 0.024 4.183 465 1.278 2.879 0.023 4.179 466 1.279 2.877 0.024 4.180 467 1.246 2.909 0.020 4.175 468 1.250 2.915 0.022 4.188 469 1.278 2.901 0.024 4.202 470 1.280 2.874 0.025 4.179 471 1.281 2.871 0.024 4.176 472 1.275 2.879 0.023 4.177 473 1.251 2.931 0.023 4.206 474 1.246 2.901 0.020 4.167 475 1.279 2.879 0.023 4.181 476 1.277 2.871 0.023 4.171 477 1.281 2.878 0.024 4.183 478 1.278 2.875 0.024 4.176 479 1.250 2.925 0.022 4.197 480 1.248 2.918 0.022 4.188 481 1.276 2.880 0.023 4.179 482 1.281 2.874 0.025 4.179 483 0.962 2.217 0.029 3.208 484 0.970 2.258 0.027 3.255 485 0.962 2.223 0.030 3.216 486 0.965 2.237 0.032 3.234 487 0.956 2.205 0.029 3.191 488 0.965 2.244 0.032 3.241 489 0.966 2.229 0.031 3.226 490 0.961 2.204 0.029 3.194 491 0.963 2.219 0.030 3.212 492 0.966 2.242 0.032 3.240 493 0.970 2.237 0.032 3.238 494 0.965 2.243 0.032 3.240 495 1.483 3.730 0.011 5.223 496 1.483 3.731 0.012 5.226 497 1.483 3.734 0.011 5.228 498 1.484 3.731 0.011 5.226 499 1.483 3.730 0.011 5.223 500 1.484 3.728 0.012 5.224 501 1.485 3.732 0.012 5.229 502 1.483 3.730 0.011 5.224 503 1.485 3.737 0.012 5.234 504 1.484 3.737 0.012 5.233 505 1.485 3.734 0.012 5.232 506 1.485 3.742 0.012 5.239 507 1.482 3.732 0.011 5.226 508 1.484 3.731 0.012 5.227 509 1.484 3.727 0.011 5.222 510 1.483 3.728 0.012 5.222 511 1.484 3.734 0.012 5.230 512 1.483 3.727 0.011 5.222 513 1.484 3.733 0.011 5.228 514 1.485 3.743 0.013 5.241 515 1.486 3.740 0.013 5.239 516 1.485 3.732 0.013 5.229 517 1.483 3.728 0.011 5.223 518 1.483 3.735 0.011 5.229 519 1.485 3.726 0.011 5.223 520 1.485 3.737 0.011 5.233 521 1.485 3.742 0.012 5.239 522 1.489 3.709 0.012 5.209 523 1.489 3.713 0.012 5.214 524 1.485 3.700 0.007 5.192 525 1.483 3.749 0.012 5.244 526 1.484 3.729 0.012 5.224 527 1.484 3.736 0.012 5.232 528 1.481 3.719 0.010 5.210 529 1.484 3.722 0.008 5.213 530 1.481 3.704 0.007 5.192 -------------------------------------------------- tot 330.14 674.25 13.85 1018.24 total amount of memory used by VASP MPI-rank0 826034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 56459. kBytes fftplans : 52431. kBytes grid : 146966. kBytes one-center: 1628. kBytes wavefun : 538550. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 17849.207 User time (sec): 15967.084 System time (sec): 1882.122 Elapsed time (sec): 17856.261 Maximum memory used (kb): 1781172. Average memory used (kb): N/A Minor page faults: 5631092 Major page faults: 6 Voluntary context switches: 213270