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 2025.07.24 07:11:37 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 = Optical_BPDABAPP_6_geofrom996 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 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 = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.73 0.75 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 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 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 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!!) POSCAR: Optical_BPDABAPP_6_geofrom996 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 0.486 0.068 0.038- 4 1.41 2 1.41 466 1.44 2 0.534 0.083 0.974- 260 1.08 3 1.40 1 1.41 3 0.606 0.121 0.986- 259 1.09 2 1.40 6 1.40 4 0.506 0.100 0.110- 261 1.08 5 1.39 1 1.41 5 0.575 0.140 0.121- 262 1.09 4 1.39 6 1.40 6 0.629 0.145 0.060- 429 1.39 3 1.40 5 1.40 7 0.731 0.229 0.108- 10 1.39 8 1.39 429 1.40 8 0.693 0.299 0.096- 264 1.09 9 1.39 7 1.39 9 0.724 0.367 0.128- 263 1.09 8 1.39 12 1.41 10 0.799 0.228 0.152- 265 1.09 7 1.39 11 1.41 11 0.826 0.296 0.188- 266 1.09 12 1.38 10 1.41 12 0.790 0.366 0.177- 11 1.38 9 1.41 13 1.55 13 0.803 0.441 0.224- 12 1.55 26 1.55 27 1.55 14 1.58 14 0.866 0.448 0.290- 17 1.41 15 1.41 13 1.58 15 0.947 0.449 0.276- 268 1.09 16 1.41 14 1.41 16 1.000 0.487 0.325- 267 1.09 19 1.40 15 1.41 17 0.846 0.476 0.365- 269 1.09 18 1.40 14 1.41 18 0.898 0.514 0.414- 270 1.10 17 1.40 19 1.40 19 0.975 0.526 0.392- 16 1.40 18 1.40 430 1.42 20 0.070 0.631 0.441- 430 1.40 21 1.40 23 1.41 21 0.116 0.656 0.378- 272 1.09 20 1.40 22 1.40 22 0.165 0.721 0.385- 271 1.08 21 1.40 25 1.42 23 0.078 0.673 0.510- 273 1.09 24 1.40 20 1.41 24 0.127 0.737 0.518- 274 1.09 23 1.40 25 1.41 25 0.172 0.764 0.455- 24 1.41 22 1.42 467 1.46 26 0.825 0.507 0.167- 277 1.09 275 1.10 276 1.10 13 1.55 27 0.720 0.456 0.255- 278 1.08 279 1.09 280 1.10 13 1.55 28 0.072 0.696 0.833- 31 1.39 29 1.39 34 1.49 29 0.093 0.771 0.812- 30 1.39 28 1.39 35 1.48 30 0.143 0.816 0.856- 281 1.08 29 1.39 33 1.41 31 0.104 0.662 0.899- 282 1.09 28 1.39 32 1.40 32 0.157 0.707 0.942- 283 1.08 31 1.40 33 1.41 33 0.177 0.784 0.923- 30 1.41 32 1.41 36 1.49 34 0.021 0.663 0.771- 432 1.23 465 1.40 28 1.49 35 0.058 0.788 0.735- 431 1.22 465 1.40 29 1.48 36 0.233 0.828 0.971- 39 1.41 37 1.42 33 1.49 37 0.278 0.887 0.936- 284 1.09 38 1.38 36 1.42 38 0.328 0.929 0.982- 37 1.38 41 1.39 43 1.48 39 0.243 0.813 0.051- 285 1.09 40 1.40 36 1.41 40 0.290 0.859 0.098- 286 1.09 41 1.39 39 1.40 41 0.331 0.919 0.062- 38 1.39 40 1.39 42 1.48 42 0.383 0.980 0.094- 434 1.23 466 1.42 41 1.48 43 0.387 0.988 0.961- 433 1.23 466 1.42 38 1.48 44 0.683 0.282 0.765- 45 1.41 47 1.41 468 1.45 45 0.655 0.298 0.840- 288 1.09 46 1.40 44 1.41 46 0.696 0.348 0.889- 287 1.09 45 1.40 49 1.41 47 0.754 0.316 0.743- 289 1.09 48 1.40 44 1.41 48 0.795 0.366 0.793- 290 1.09 49 1.40 47 1.40 49 0.766 0.384 0.866- 435 1.39 48 1.40 46 1.41 50 0.865 0.471 0.940- 53 1.40 51 1.40 435 1.40 51 0.913 0.431 0.991- 292 1.09 50 1.40 52 1.41 52 0.970 0.472 0.032- 291 1.09 51 1.41 55 1.43 53 0.879 0.550 0.929- 293 1.08 50 1.40 54 1.41 54 0.933 0.591 0.975- 294 1.09 55 1.41 53 1.41 55 0.980 0.554 0.031- 54 1.41 52 1.43 56 1.60 56 0.039 0.594 0.091- 69 1.52 70 1.56 55 1.60 57 1.60 57 0.041 0.684 0.115- 60 1.41 58 1.42 56 1.60 58 0.055 0.702 0.194- 296 1.08 59 1.40 57 1.42 59 0.079 0.774 0.222- 295 1.09 62 1.39 58 1.40 60 0.043 0.750 0.067- 297 1.09 61 1.40 57 1.41 61 0.067 0.823 0.094- 298 1.09 60 1.40 62 1.41 62 0.090 0.836 0.171- 436 1.39 59 1.39 61 1.41 63 0.160 0.938 0.253- 64 1.40 66 1.40 436 1.41 64 0.132 0.941 0.329- 300 1.09 63 1.40 65 1.40 65 0.168 0.988 0.385- 299 1.08 64 1.40 68 1.41 66 0.228 0.980 0.238- 301 1.08 67 1.39 63 1.40 67 0.263 0.029 0.292- 302 1.08 66 1.39 68 1.40 68 0.233 0.035 0.367- 67 1.40 65 1.41 469 1.45 69 0.029 0.552 0.167- 304 1.08 305 1.09 303 1.10 56 1.52 70 0.122 0.569 0.066- 307 1.09 308 1.10 306 1.10 56 1.56 71 0.340 0.900 0.433- 72 1.39 74 1.39 77 1.48 72 0.322 0.919 0.510- 71 1.39 73 1.41 78 1.52 73 0.371 0.969 0.553- 309 1.09 72 1.41 76 1.43 74 0.409 0.923 0.399- 310 1.09 71 1.39 75 1.39 75 0.460 0.968 0.444- 311 1.09 74 1.39 76 1.43 76 0.440 0.998 0.519- 75 1.43 73 1.43 79 1.53 77 0.282 0.845 0.400- 438 1.22 467 1.43 71 1.48 78 0.251 0.870 0.530- 437 1.22 467 1.46 72 1.52 79 0.495 0.059 0.552- 82 1.43 80 1.43 76 1.53 80 0.502 0.083 0.631- 312 1.09 81 1.41 79 1.43 81 0.556 0.140 0.651- 84 1.39 80 1.41 86 1.52 82 0.544 0.097 0.497- 313 1.09 83 1.39 79 1.43 83 0.600 0.152 0.518- 314 1.09 84 1.38 82 1.39 84 0.604 0.173 0.595- 83 1.38 81 1.39 85 1.48 85 0.654 0.234 0.630- 440 1.22 468 1.42 84 1.48 86 0.577 0.181 0.727- 439 1.22 468 1.44 81 1.52 87 0.682 0.567 0.762- 88 1.41 90 1.41 470 1.45 88 0.740 0.600 0.716- 316 1.08 89 1.40 87 1.41 89 0.792 0.654 0.747- 315 1.09 92 1.40 88 1.40 90 0.678 0.591 0.840- 317 1.08 91 1.39 87 1.41 91 0.729 0.646 0.871- 318 1.09 90 1.39 92 1.40 92 0.787 0.679 0.824- 91 1.40 89 1.40 441 1.40 93 0.869 0.791 0.883- 94 1.39 441 1.40 96 1.40 94 0.898 0.844 0.829- 320 1.09 93 1.39 95 1.39 95 0.938 0.910 0.853- 319 1.09 94 1.39 98 1.42 96 0.879 0.811 0.961- 321 1.09 93 1.40 97 1.42 97 0.919 0.878 0.985- 322 1.09 98 1.40 96 1.42 98 0.954 0.929 0.932- 97 1.40 95 1.42 99 1.59 99 0.995 0.010 0.947- 112 1.54 113 1.55 98 1.59 100 1.63 100 0.046 0.041 0.020- 103 1.42 101 1.42 99 1.63 101 0.123 0.017 0.039- 324 1.10 102 1.42 100 1.42 102 0.176 0.062 0.082- 323 1.09 105 1.41 101 1.42 103 0.029 0.114 0.053- 325 1.09 104 1.40 100 1.42 104 0.081 0.160 0.095- 326 1.09 105 1.40 103 1.40 105 0.157 0.136 0.110- 104 1.40 102 1.41 442 1.42 106 0.273 0.227 0.166- 107 1.40 109 1.41 442 1.42 107 0.346 0.194 0.182- 328 1.09 106 1.40 108 1.41 108 0.408 0.239 0.210- 327 1.09 111 1.41 107 1.41 109 0.269 0.308 0.175- 329 1.09 110 1.41 106 1.41 110 0.331 0.353 0.204- 330 1.09 109 1.41 111 1.42 111 0.402 0.318 0.228- 108 1.41 110 1.42 471 1.47 112 0.052 0.023 0.879- 331 1.09 332 1.09 333 1.10 99 1.54 113 0.924 0.065 0.936- 336 1.10 334 1.10 335 1.10 99 1.55 114 0.284 0.160 0.536- 117 1.38 115 1.39 120 1.48 115 0.346 0.181 0.490- 114 1.39 116 1.41 121 1.52 116 0.402 0.234 0.516- 337 1.09 115 1.41 119 1.43 117 0.271 0.196 0.607- 338 1.09 114 1.38 118 1.39 118 0.323 0.252 0.631- 339 1.09 117 1.39 119 1.42 119 0.393 0.270 0.590- 118 1.42 116 1.43 122 1.53 120 0.236 0.099 0.499- 444 1.22 469 1.42 114 1.48 121 0.336 0.135 0.415- 443 1.21 469 1.46 115 1.52 122 0.449 0.322 0.634- 125 1.42 123 1.43 119 1.53 123 0.508 0.374 0.607- 340 1.09 124 1.42 122 1.43 124 0.547 0.423 0.660- 127 1.39 123 1.42 129 1.53 125 0.437 0.319 0.716- 341 1.09 126 1.38 122 1.42 126 0.470 0.372 0.767- 342 1.09 127 1.38 125 1.38 127 0.524 0.423 0.737- 126 1.38 124 1.39 128 1.46 128 0.567 0.479 0.784- 446 1.23 470 1.42 127 1.46 129 0.616 0.478 0.659- 445 1.21 470 1.45 124 1.53 130 0.920 0.847 0.545- 133 1.41 131 1.41 472 1.45 131 0.891 0.879 0.615- 344 1.08 132 1.39 130 1.41 132 0.930 0.940 0.651- 343 1.09 131 1.39 135 1.40 133 0.990 0.878 0.517- 345 1.09 134 1.41 130 1.41 134 0.031 0.937 0.556- 346 1.09 135 1.40 133 1.41 135 0.001 0.970 0.624- 447 1.39 132 1.40 134 1.40 136 0.089 0.070 0.698- 447 1.39 139 1.40 137 1.41 137 0.074 0.147 0.721- 348 1.09 138 1.39 136 1.41 138 0.123 0.187 0.772- 347 1.09 137 1.39 141 1.41 139 0.160 0.038 0.720- 349 1.09 136 1.40 140 1.42 140 0.208 0.079 0.774- 350 1.10 141 1.42 139 1.42 141 0.189 0.152 0.805- 138 1.41 140 1.42 142 1.58 142 0.222 0.186 0.884- 155 1.54 156 1.54 143 1.57 141 1.58 143 0.283 0.252 0.893- 144 1.41 146 1.41 142 1.57 144 0.268 0.315 0.942- 352 1.09 145 1.40 143 1.41 145 0.325 0.360 0.977- 351 1.09 148 1.40 144 1.40 146 0.362 0.238 0.878- 353 1.09 147 1.39 143 1.41 147 0.421 0.282 0.912- 354 1.09 146 1.39 148 1.40 148 0.403 0.344 0.962- 448 1.38 145 1.40 147 1.40 149 0.468 0.449 0.035- 448 1.38 150 1.40 152 1.40 150 0.410 0.506 0.037- 356 1.09 151 1.39 149 1.40 151 0.421 0.572 0.083- 355 1.09 150 1.39 154 1.40 152 0.537 0.461 0.075- 357 1.09 153 1.38 149 1.40 153 0.550 0.528 0.118- 358 1.09 152 1.38 154 1.40 154 0.491 0.584 0.123- 153 1.40 151 1.40 473 1.42 155 0.150 0.210 0.931- 360 1.09 359 1.09 361 1.10 142 1.54 156 0.263 0.120 0.928- 363 1.09 364 1.09 362 1.10 142 1.54 157 0.561 0.387 0.364- 158 1.39 160 1.40 163 1.50 158 0.533 0.458 0.339- 157 1.39 159 1.41 164 1.51 159 0.569 0.528 0.361- 365 1.09 158 1.41 162 1.43 160 0.622 0.384 0.418- 366 1.10 157 1.40 161 1.41 161 0.656 0.454 0.442- 367 1.09 160 1.41 162 1.42 162 0.637 0.528 0.409- 161 1.42 159 1.43 165 1.57 163 0.520 0.323 0.320- 450 1.22 471 1.44 157 1.50 164 0.468 0.442 0.282- 449 1.22 471 1.44 158 1.51 165 0.696 0.596 0.415- 168 1.42 166 1.43 162 1.57 166 0.717 0.638 0.483- 368 1.08 167 1.42 165 1.43 167 0.778 0.692 0.481- 170 1.40 166 1.42 172 1.49 168 0.737 0.618 0.347- 369 1.09 169 1.41 165 1.42 169 0.805 0.662 0.348- 370 1.09 170 1.38 168 1.41 170 0.827 0.697 0.417- 169 1.38 167 1.40 171 1.50 171 0.891 0.755 0.430- 452 1.22 472 1.42 170 1.50 172 0.801 0.763 0.526- 451 1.21 472 1.45 167 1.49 173 0.850 0.158 0.493- 174 1.40 176 1.41 474 1.42 174 0.862 0.129 0.568- 372 1.09 175 1.39 173 1.40 175 0.898 0.175 0.623- 371 1.09 174 1.39 178 1.40 176 0.881 0.231 0.473- 373 1.09 177 1.40 173 1.41 177 0.917 0.277 0.529- 374 1.09 176 1.40 178 1.40 178 0.925 0.249 0.605- 453 1.39 175 1.40 177 1.40 179 0.020 0.332 0.674- 453 1.39 180 1.39 182 1.40 180 0.077 0.334 0.617- 376 1.09 179 1.39 181 1.40 181 0.144 0.378 0.629- 375 1.09 180 1.40 184 1.41 182 0.034 0.372 0.744- 377 1.09 183 1.40 179 1.40 183 0.101 0.416 0.754- 378 1.09 184 1.40 182 1.40 184 0.157 0.423 0.696- 183 1.40 181 1.41 185 1.56 185 0.218 0.489 0.687- 198 1.54 199 1.55 184 1.56 186 1.57 186 0.252 0.539 0.755- 189 1.40 187 1.41 185 1.57 187 0.323 0.521 0.792- 380 1.09 186 1.41 188 1.42 188 0.371 0.577 0.829- 379 1.09 191 1.41 187 1.42 189 0.229 0.617 0.762- 381 1.08 190 1.39 186 1.40 190 0.275 0.673 0.798- 382 1.09 189 1.39 191 1.40 191 0.348 0.655 0.829- 454 1.39 190 1.40 188 1.41 192 0.453 0.735 0.893- 454 1.38 193 1.39 195 1.41 193 0.502 0.682 0.929- 384 1.09 192 1.39 194 1.40 194 0.564 0.708 0.974- 383 1.09 193 1.40 197 1.41 195 0.470 0.815 0.902- 385 1.09 196 1.39 192 1.41 196 0.531 0.841 0.948- 386 1.09 195 1.39 197 1.41 197 0.580 0.787 0.986- 194 1.41 196 1.41 475 1.44 198 0.289 0.460 0.642- 387 1.09 389 1.09 388 1.10 185 1.54 199 0.173 0.544 0.632- 390 1.09 392 1.10 391 1.10 185 1.55 200 0.507 0.787 0.180- 203 1.37 201 1.39 206 1.46 201 0.564 0.757 0.229- 202 1.39 200 1.39 207 1.48 202 0.615 0.805 0.269- 393 1.09 201 1.39 205 1.42 203 0.498 0.865 0.169- 394 1.08 200 1.37 204 1.38 204 0.545 0.915 0.213- 395 1.09 203 1.38 205 1.41 205 0.607 0.886 0.258- 204 1.41 202 1.42 208 1.47 206 0.469 0.725 0.137- 456 1.22 473 1.42 200 1.46 207 0.566 0.672 0.213- 455 1.22 473 1.42 201 1.48 208 0.661 0.947 0.284- 209 1.41 211 1.42 205 1.47 209 0.704 0.946 0.353- 396 1.09 210 1.39 208 1.41 210 0.741 0.015 0.375- 209 1.39 213 1.40 215 1.48 211 0.667 0.012 0.234- 397 1.09 212 1.39 208 1.42 212 0.701 0.081 0.258- 398 1.09 213 1.38 211 1.39 213 0.733 0.082 0.331- 212 1.38 210 1.40 214 1.47 214 0.767 0.147 0.374- 458 1.22 474 1.42 213 1.47 215 0.792 0.033 0.442- 457 1.22 474 1.43 210 1.48 216 0.090 0.257 0.344- 217 1.41 219 1.41 476 1.44 217 0.097 0.320 0.293- 400 1.08 218 1.40 216 1.41 218 0.155 0.375 0.302- 399 1.09 221 1.39 217 1.40 219 0.141 0.255 0.409- 401 1.09 220 1.40 216 1.41 220 0.200 0.310 0.417- 402 1.09 221 1.40 219 1.40 221 0.209 0.369 0.362- 459 1.38 218 1.39 220 1.40 222 0.300 0.469 0.411- 223 1.39 459 1.39 225 1.39 223 0.264 0.541 0.409- 404 1.09 222 1.39 224 1.39 224 0.296 0.602 0.452- 403 1.08 223 1.39 227 1.41 225 0.365 0.457 0.457- 405 1.09 222 1.39 226 1.41 226 0.397 0.520 0.499- 406 1.09 227 1.40 225 1.41 227 0.364 0.594 0.496- 226 1.40 224 1.41 228 1.54 228 0.392 0.663 0.545- 229 1.53 227 1.54 241 1.54 242 1.55 229 0.475 0.662 0.578- 230 1.40 232 1.40 228 1.53 230 0.491 0.657 0.657- 408 1.09 229 1.40 231 1.40 231 0.558 0.691 0.689- 407 1.09 234 1.40 230 1.40 232 0.533 0.694 0.531- 409 1.09 233 1.38 229 1.40 233 0.596 0.733 0.561- 410 1.09 232 1.38 234 1.40 234 0.608 0.733 0.641- 460 1.38 231 1.40 233 1.40 235 0.673 0.837 0.713- 460 1.38 238 1.39 236 1.40 236 0.695 0.908 0.679- 412 1.09 237 1.40 235 1.40 237 0.710 0.972 0.727- 411 1.10 240 1.39 236 1.40 238 0.664 0.832 0.793- 413 1.09 235 1.39 239 1.39 239 0.680 0.896 0.840- 414 1.08 238 1.39 240 1.40 240 0.703 0.966 0.807- 428 1.09 237 1.39 239 1.40 241 0.389 0.740 0.499- 416 1.09 417 1.10 415 1.10 228 1.54 242 0.333 0.674 0.612- 419 1.09 420 1.10 418 1.10 228 1.55 243 0.751 0.808 0.117- 246 1.39 244 1.39 249 1.48 244 0.740 0.886 0.099- 243 1.39 245 1.40 250 1.49 245 0.786 0.945 0.130- 421 1.09 244 1.40 248 1.43 246 0.813 0.786 0.164- 422 1.09 243 1.39 247 1.40 247 0.862 0.844 0.193- 423 1.09 246 1.40 248 1.42 248 0.848 0.924 0.181- 247 1.42 245 1.43 251 1.51 249 0.690 0.761 0.081- 462 1.22 475 1.42 243 1.48 250 0.670 0.889 0.048- 461 1.22 475 1.44 244 1.49 251 0.895 0.980 0.230- 254 1.41 252 1.43 248 1.51 252 0.916 0.058 0.210- 424 1.09 253 1.41 251 1.43 253 0.961 0.102 0.262- 256 1.40 252 1.41 258 1.50 254 0.918 0.953 0.303- 425 1.09 255 1.39 251 1.41 255 0.961 0.996 0.356- 426 1.09 256 1.38 254 1.39 256 0.983 0.070 0.334- 255 1.38 253 1.40 257 1.48 257 0.028 0.127 0.379- 464 1.22 476 1.43 256 1.48 258 0.993 0.183 0.261- 463 1.22 476 1.44 253 1.50 259 0.646 0.127 0.938- 3 1.09 260 0.520 0.063 0.917- 2 1.08 261 0.469 0.091 0.160- 4 1.08 262 0.589 0.163 0.178- 5 1.09 263 0.694 0.421 0.117- 9 1.09 264 0.639 0.300 0.064- 8 1.09 265 0.831 0.174 0.160- 10 1.09 266 0.876 0.293 0.226- 11 1.09 267 0.061 0.487 0.310- 16 1.09 268 0.967 0.421 0.223- 15 1.09 269 0.788 0.466 0.386- 17 1.09 270 0.878 0.537 0.469- 18 1.10 271 0.201 0.736 0.336- 22 1.08 272 0.117 0.624 0.324- 21 1.09 273 0.045 0.653 0.560- 23 1.09 274 0.130 0.768 0.573- 24 1.09 275 0.819 0.564 0.195- 26 1.10 276 0.789 0.506 0.115- 26 1.10 277 0.885 0.500 0.147- 26 1.09 278 0.717 0.486 0.310- 27 1.08 279 0.689 0.401 0.261- 27 1.09 280 0.688 0.491 0.212- 27 1.10 281 0.155 0.874 0.837- 30 1.08 282 0.090 0.603 0.913- 31 1.09 283 0.185 0.681 0.992- 32 1.08 284 0.275 0.898 0.874- 37 1.09 285 0.211 0.766 0.078- 39 1.09 286 0.295 0.848 0.160- 40 1.09 287 0.673 0.362 0.946- 46 1.09 288 0.601 0.273 0.860- 45 1.09 289 0.778 0.306 0.686- 47 1.09 290 0.848 0.393 0.772- 48 1.09 291 0.006 0.436 0.071- 52 1.09 292 0.903 0.370 0.004- 51 1.09 293 0.845 0.581 0.886- 53 1.08 294 0.936 0.654 0.965- 54 1.09 295 0.090 0.781 0.284- 59 1.09 296 0.048 0.658 0.239- 58 1.08 297 0.028 0.746 0.006- 60 1.09 298 0.069 0.872 0.054- 61 1.09 299 0.144 0.990 0.442- 65 1.08 300 0.082 0.907 0.346- 64 1.09 301 0.253 0.975 0.181- 66 1.08 302 0.315 0.060 0.275- 67 1.08 303 0.081 0.557 0.202- 69 1.10 304 0.019 0.490 0.157- 69 1.08 305 0.979 0.574 0.200- 69 1.09 306 0.165 0.595 0.106- 70 1.10 307 0.138 0.584 0.007- 70 1.09 308 0.127 0.506 0.070- 70 1.10 309 0.354 0.985 0.611- 73 1.09 310 0.423 0.904 0.341- 74 1.09 311 0.517 0.980 0.418- 75 1.09 312 0.465 0.058 0.676- 80 1.09 313 0.538 0.085 0.435- 82 1.09 314 0.638 0.179 0.476- 83 1.09 315 0.839 0.676 0.711- 89 1.09 316 0.747 0.582 0.656- 88 1.08 317 0.637 0.564 0.879- 90 1.08 318 0.728 0.658 0.932- 91 1.09 319 0.958 0.947 0.806- 95 1.09 320 0.891 0.833 0.767- 94 1.09 321 0.857 0.772 0.006- 96 1.09 322 0.924 0.890 0.047- 97 1.09 323 0.234 0.039 0.090- 102 1.09 324 0.146 0.961 0.017- 101 1.10 325 0.972 0.140 0.043- 103 1.09 326 0.061 0.217 0.114- 104 1.09 327 0.463 0.210 0.222- 108 1.09 328 0.354 0.132 0.176- 107 1.09 329 0.214 0.337 0.164- 109 1.09 330 0.323 0.415 0.208- 110 1.09 331 0.082 0.078 0.885- 112 1.09 332 0.023 0.025 0.823- 112 1.09 333 0.096 0.977 0.878- 112 1.10 334 0.939 0.127 0.932- 113 1.10 335 0.882 0.057 0.984- 113 1.10 336 0.894 0.049 0.883- 113 1.10 337 0.454 0.244 0.481- 116 1.09 338 0.221 0.179 0.643- 117 1.09 339 0.308 0.284 0.683- 118 1.09 340 0.522 0.377 0.545- 123 1.09 341 0.401 0.274 0.741- 125 1.09 342 0.457 0.373 0.828- 126 1.09 343 0.904 0.965 0.703- 132 1.09 344 0.837 0.861 0.640- 131 1.08 345 0.012 0.855 0.462- 133 1.09 346 0.086 0.957 0.533- 134 1.09 347 0.105 0.245 0.788- 138 1.09 348 0.022 0.176 0.702- 137 1.09 349 0.177 0.981 0.699- 139 1.09 350 0.260 0.048 0.793- 140 1.10 351 0.308 0.403 0.021- 145 1.09 352 0.208 0.328 0.960- 144 1.09 353 0.380 0.188 0.843- 146 1.09 354 0.481 0.267 0.902- 147 1.09 355 0.376 0.616 0.084- 151 1.09 356 0.359 0.502 0.001- 150 1.09 357 0.583 0.418 0.069- 152 1.09 358 0.605 0.538 0.147- 153 1.09 359 0.167 0.223 0.991- 155 1.09 360 0.107 0.164 0.934- 155 1.09 361 0.121 0.262 0.908- 155 1.10 362 0.280 0.142 0.986- 156 1.10 363 0.316 0.103 0.898- 156 1.09 364 0.226 0.069 0.936- 156 1.09 365 0.547 0.582 0.338- 159 1.09 366 0.646 0.330 0.439- 160 1.10 367 0.701 0.450 0.487- 161 1.09 368 0.685 0.627 0.536- 166 1.08 369 0.717 0.598 0.290- 168 1.09 370 0.842 0.669 0.297- 169 1.09 371 0.903 0.154 0.682- 175 1.09 372 0.842 0.071 0.583- 174 1.09 373 0.872 0.254 0.415- 176 1.09 374 0.936 0.336 0.513- 177 1.09 375 0.185 0.380 0.581- 181 1.09 376 0.068 0.303 0.562- 180 1.09 377 0.991 0.368 0.790- 182 1.09 378 0.108 0.449 0.808- 183 1.09 379 0.427 0.558 0.852- 188 1.09 380 0.345 0.462 0.790- 187 1.09 381 0.176 0.637 0.735- 189 1.08 382 0.257 0.734 0.797- 190 1.09 383 0.601 0.664 0.001- 194 1.09 384 0.493 0.620 0.925- 193 1.09 385 0.434 0.856 0.871- 195 1.09 386 0.542 0.903 0.954- 196 1.09 387 0.335 0.504 0.643- 198 1.09 388 0.276 0.448 0.581- 198 1.10 389 0.315 0.408 0.668- 198 1.09 390 0.209 0.592 0.611- 199 1.09 391 0.121 0.568 0.661- 199 1.10 392 0.152 0.511 0.581- 199 1.10 393 0.662 0.780 0.302- 202 1.09 394 0.459 0.886 0.125- 203 1.08 395 0.534 0.977 0.211- 204 1.09 396 0.708 0.894 0.389- 209 1.09 397 0.646 0.007 0.175- 211 1.09 398 0.705 0.132 0.220- 212 1.09 399 0.160 0.422 0.260- 218 1.09 400 0.057 0.324 0.244- 217 1.08 401 0.136 0.208 0.450- 219 1.09 402 0.242 0.304 0.463- 220 1.09 403 0.266 0.657 0.450- 224 1.08 404 0.213 0.549 0.373- 223 1.09 405 0.390 0.399 0.461- 225 1.09 406 0.448 0.510 0.535- 226 1.09 407 0.570 0.687 0.751- 231 1.09 408 0.449 0.631 0.697- 230 1.09 409 0.523 0.696 0.468- 232 1.09 410 0.635 0.765 0.523- 233 1.09 411 0.731 0.026 0.701- 237 1.10 412 0.704 0.913 0.617- 236 1.09 413 0.647 0.777 0.818- 238 1.09 414 0.676 0.890 0.902- 239 1.08 415 0.415 0.785 0.536- 241 1.10 416 0.329 0.755 0.488- 241 1.09 417 0.420 0.739 0.444- 241 1.10 418 0.348 0.722 0.651- 242 1.10 419 0.328 0.621 0.647- 242 1.09 420 0.275 0.687 0.588- 242 1.10 421 0.773 0.005 0.118- 245 1.09 422 0.822 0.725 0.178- 246 1.09 423 0.912 0.825 0.227- 247 1.09 424 0.899 0.082 0.154- 252 1.09 425 0.900 0.895 0.322- 254 1.09 426 0.976 0.974 0.413- 255 1.09 427 0.987 0.717 0.664- 465 1.02 428 0.718 0.015 0.844- 240 1.09 429 0.707 0.161 0.072- 6 1.39 7 1.40 430 0.023 0.565 0.446- 20 1.40 19 1.42 431 0.067 0.845 0.695- 35 1.22 432 0.992 0.598 0.765- 34 1.23 433 0.407 0.006 0.895- 43 1.23 434 0.391 0.997 0.163- 42 1.23 435 0.792 0.444 0.914- 49 1.39 50 1.40 436 0.123 0.908 0.187- 62 1.39 63 1.41 437 0.220 0.863 0.593- 78 1.22 438 0.286 0.818 0.335- 77 1.22 439 0.545 0.174 0.790- 86 1.22 440 0.695 0.279 0.594- 85 1.22 441 0.850 0.716 0.860- 93 1.40 92 1.40 442 0.202 0.185 0.158- 105 1.42 106 1.42 443 0.379 0.136 0.359- 121 1.21 444 0.183 0.064 0.530- 120 1.22 445 0.660 0.493 0.605- 129 1.21 446 0.552 0.495 0.852- 128 1.23 447 0.025 0.036 0.662- 136 1.39 135 1.39 448 0.467 0.382 0.992- 149 1.38 148 1.38 449 0.428 0.490 0.248- 164 1.22 450 0.535 0.254 0.323- 163 1.22 451 0.758 0.807 0.560- 172 1.21 452 0.938 0.778 0.383- 171 1.22 453 0.950 0.293 0.669- 179 1.39 178 1.39 454 0.388 0.722 0.850- 192 1.38 191 1.39 455 0.612 0.625 0.237- 207 1.22 456 0.419 0.733 0.087- 206 1.22 457 0.818 0.987 0.489- 215 1.22 458 0.761 0.216 0.359- 214 1.22 459 0.277 0.411 0.359- 221 1.38 222 1.39 460 0.673 0.769 0.671- 234 1.38 235 1.38 461 0.640 0.948 0.023- 250 1.22 462 0.680 0.691 0.090- 249 1.22 463 0.982 0.233 0.213- 258 1.22 464 0.051 0.120 0.445- 257 1.22 465 0.016 0.722 0.715- 427 1.02 35 1.40 34 1.40 466 0.419 0.017 0.031- 42 1.42 43 1.42 1 1.44 467 0.228 0.827 0.461- 77 1.43 78 1.46 25 1.46 468 0.641 0.233 0.711- 85 1.42 86 1.44 44 1.45 469 0.267 0.087 0.424- 120 1.42 68 1.45 121 1.46 470 0.625 0.511 0.735- 128 1.42 129 1.45 87 1.45 471 0.462 0.360 0.272- 164 1.44 163 1.44 111 1.47 472 0.879 0.784 0.506- 171 1.42 172 1.45 130 1.45 473 0.504 0.655 0.161- 206 1.42 154 1.42 207 1.42 474 0.806 0.114 0.438- 214 1.42 173 1.42 215 1.43 475 0.644 0.811 0.034- 249 1.42 250 1.44 197 1.44 476 0.038 0.193 0.330- 257 1.43 258 1.44 216 1.44 LATTYP: Found a simple cubic cell. ALAT = 17.2439483300 Lattice vectors: A1 = ( 17.2439483300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.2439483300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.2439483300) 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 : 5127.5528 direct lattice vectors reciprocal lattice vectors 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 length of vectors 17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359 position of ions in fractional coordinates (direct lattice) 0.485547560 0.068267630 0.037602000 0.534462910 0.083442910 0.974069150 0.605501270 0.120644710 0.985836770 0.505584880 0.100255170 0.109919100 0.575224480 0.139842510 0.120604450 0.628663790 0.144668150 0.059765600 0.731381800 0.229153580 0.108108360 0.693250890 0.299409060 0.096421170 0.724422190 0.366651510 0.127536870 0.798938560 0.227903240 0.152232250 0.826150130 0.295787580 0.188182530 0.789740160 0.366348430 0.176726100 0.803182440 0.441346400 0.224290930 0.866012510 0.448389790 0.290418060 0.946802760 0.448702910 0.276391150 0.999995810 0.487135540 0.324932370 0.846377860 0.475645040 0.364813610 0.898267330 0.513907670 0.413731000 0.975416750 0.525755970 0.391688930 0.070278500 0.630658630 0.440561070 0.115730540 0.656079530 0.378291460 0.165043850 0.720578300 0.385053250 0.078465630 0.672989180 0.510020890 0.127400380 0.737287480 0.517732260 0.172257110 0.763557680 0.454623410 0.825404910 0.506988230 0.167085060 0.719825090 0.456033980 0.254686060 0.071532930 0.695695670 0.833289810 0.092560770 0.770890810 0.812213560 0.142959830 0.815657160 0.855900220 0.104161360 0.662445780 0.898861380 0.156573370 0.706555850 0.942278740 0.176841750 0.783527200 0.923054740 0.021218960 0.662914500 0.770978960 0.058257250 0.787697290 0.735482960 0.233095410 0.827826990 0.971105310 0.278477210 0.886694190 0.936177420 0.328413370 0.929256170 0.982390450 0.242990520 0.812608020 0.051052890 0.290240420 0.858934440 0.097991700 0.331030520 0.919053560 0.062444660 0.382530870 0.980077390 0.094237020 0.387499980 0.987590990 0.960828020 0.682856010 0.281516120 0.764864760 0.655198210 0.298279270 0.839847550 0.696209960 0.348269610 0.888989970 0.754284590 0.315515000 0.743103260 0.794851710 0.365759670 0.792651220 0.765947580 0.384125550 0.866238430 0.864529500 0.471094470 0.939674900 0.912985820 0.431265750 0.991154570 0.970360910 0.472140240 0.032177790 0.879491970 0.550037680 0.928764380 0.933326430 0.591073250 0.974564060 0.979775190 0.554380350 0.030754810 0.038886890 0.593966180 0.090504140 0.040917540 0.683608850 0.114892220 0.054602870 0.702101020 0.194113540 0.078713690 0.774419840 0.222288720 0.043249030 0.749988310 0.067101620 0.066793420 0.823117140 0.094201650 0.090044720 0.835808680 0.171331280 0.160045660 0.938104940 0.253273220 0.132120190 0.940806430 0.329259330 0.168287470 0.988132410 0.384708840 0.227563250 0.980259950 0.237847090 0.263182030 0.028545330 0.291789750 0.233085490 0.035240020 0.367152050 0.028533850 0.551556930 0.167180930 0.122202750 0.569341680 0.066067560 0.339643730 0.900321370 0.433145380 0.321875960 0.918579250 0.509525730 0.370563690 0.968582210 0.552508500 0.409155070 0.923137660 0.399486100 0.459718550 0.968145020 0.443530160 0.440428510 0.997687010 0.518554800 0.282402530 0.845367030 0.400362240 0.251028810 0.870065110 0.529866620 0.495257680 0.058980490 0.551808010 0.501537810 0.083205660 0.630883610 0.556273150 0.140120510 0.651189080 0.544413940 0.096853370 0.497125010 0.599861530 0.151676770 0.518199940 0.604456660 0.172719050 0.595498750 0.653689320 0.233717050 0.629884650 0.576821430 0.180564270 0.726940730 0.681734260 0.567229070 0.762140550 0.740390720 0.599733520 0.715713760 0.791930670 0.654357840 0.747065770 0.678413150 0.591036210 0.840445410 0.729231080 0.645786610 0.870548400 0.787057320 0.678765290 0.824389200 0.869476370 0.791387370 0.882961990 0.897775090 0.844444850 0.828939280 0.938459310 0.910093110 0.852932450 0.878721100 0.810634310 0.961489130 0.919052870 0.878354190 0.984701770 0.954315530 0.928909680 0.931581060 0.994592550 0.010448140 0.946775730 0.046404560 0.040643550 0.019783930 0.122862530 0.016681160 0.038506460 0.175895370 0.062252220 0.081532280 0.028579810 0.113596450 0.053090880 0.080924090 0.159946740 0.094835730 0.157461500 0.136493570 0.109588690 0.273268740 0.226543960 0.166041250 0.346047090 0.193972410 0.181538370 0.408419260 0.238564720 0.210358620 0.269279900 0.307742550 0.175327030 0.331198640 0.352609480 0.204193400 0.401946370 0.318243900 0.227808320 0.051881450 0.022903790 0.879388250 0.924128100 0.065074250 0.936384100 0.283508210 0.160460900 0.536475520 0.345714230 0.181218200 0.489660910 0.402457200 0.233605760 0.515940000 0.270741170 0.195729650 0.607383270 0.323237280 0.252430320 0.630710490 0.393087990 0.269691360 0.590094130 0.236386500 0.099060580 0.499429300 0.336463860 0.134950540 0.415287900 0.449350380 0.322211010 0.634451090 0.508095700 0.374088430 0.606924300 0.547236090 0.422602520 0.660397800 0.437427760 0.319193050 0.715994730 0.470026920 0.371948000 0.766667980 0.523700630 0.423094160 0.737297530 0.566942270 0.479428930 0.783893410 0.616346090 0.478204260 0.658598060 0.919578520 0.847053790 0.545184250 0.891309410 0.879414200 0.614802730 0.930261360 0.940094010 0.651014780 0.989847150 0.877777950 0.516950710 0.030852410 0.936771230 0.555586450 0.000753010 0.969741270 0.623506480 0.088998270 0.070369600 0.697782250 0.074290530 0.147248060 0.721187770 0.123022060 0.186659840 0.771949940 0.160227030 0.038226900 0.720209130 0.208044710 0.078629410 0.773684880 0.189462660 0.152357420 0.805025520 0.221623750 0.185684360 0.883922300 0.283124290 0.252111770 0.893250600 0.267572320 0.315280120 0.942423750 0.325068820 0.360487710 0.977467860 0.362304570 0.238170870 0.878146000 0.420578540 0.282267510 0.912208970 0.402846930 0.344463930 0.961524640 0.467895870 0.448887070 0.034561040 0.410289150 0.506031960 0.036991320 0.421113320 0.571687710 0.082916960 0.537437040 0.461158730 0.074645930 0.549643090 0.527849240 0.117655650 0.490932390 0.583706690 0.122731570 0.149922570 0.210263470 0.931243090 0.263005410 0.119909570 0.928056120 0.560903310 0.386636570 0.363924080 0.532542640 0.458201920 0.339055550 0.568880270 0.527780670 0.361188320 0.621542590 0.384135540 0.417754320 0.656362570 0.454274190 0.441645170 0.636557730 0.527538090 0.409083450 0.520054510 0.323309500 0.320330720 0.467811870 0.442344300 0.282068790 0.695615590 0.596230630 0.414863780 0.716852240 0.637513510 0.483300940 0.778132450 0.692423600 0.481161790 0.736602340 0.617654660 0.346669410 0.805279570 0.661840320 0.348008260 0.827015770 0.697209300 0.416686740 0.890542490 0.755318330 0.430280790 0.800761380 0.762776670 0.526352400 0.850396560 0.157735590 0.493058590 0.861945450 0.129135900 0.568074090 0.897966770 0.175331260 0.623226200 0.880524990 0.231045220 0.473183610 0.917247800 0.277257840 0.529040410 0.925242140 0.249472330 0.605008510 0.020242510 0.332276060 0.674185190 0.076877090 0.333590570 0.616569790 0.143651670 0.377798270 0.628691940 0.033964680 0.371609050 0.744154670 0.101133530 0.416401480 0.754434270 0.157052160 0.423003280 0.695719130 0.217834590 0.489318140 0.687133580 0.252213990 0.539369200 0.754801920 0.322785510 0.521364470 0.792385230 0.370886990 0.577084440 0.828705140 0.228974950 0.617068370 0.762291430 0.274986800 0.673207700 0.797788430 0.347526070 0.655312660 0.829144300 0.453420870 0.735487240 0.893285480 0.501930410 0.681928560 0.929467270 0.564428250 0.707768720 0.974385840 0.470453580 0.814715640 0.901805730 0.531404630 0.840557650 0.947944100 0.580294520 0.787019060 0.985963550 0.289457440 0.459829010 0.642296180 0.172776150 0.544291810 0.631756820 0.507111650 0.787268070 0.180151330 0.563740770 0.756580630 0.229058390 0.614799910 0.804777660 0.268556140 0.498066340 0.865365920 0.169467380 0.544582900 0.914546710 0.212589200 0.606555570 0.886002930 0.258132820 0.469246760 0.725213230 0.136620850 0.565523090 0.671926540 0.213371340 0.661030590 0.946682220 0.283802090 0.704120100 0.945725710 0.353356470 0.740518400 0.014506190 0.375229600 0.666934860 0.011981720 0.234142150 0.700740090 0.081331660 0.257682850 0.732878140 0.082018410 0.331022760 0.767028590 0.147348960 0.373878600 0.791904650 0.033082620 0.441698650 0.090334340 0.256577360 0.344250920 0.096642140 0.319557360 0.292644050 0.154935180 0.375001090 0.301926720 0.140919970 0.254577470 0.408534620 0.199559220 0.309864920 0.416619540 0.208742970 0.368842870 0.361940330 0.299713760 0.468574940 0.410757300 0.264262060 0.540934100 0.409086750 0.295787770 0.601797820 0.451856000 0.364831080 0.457412740 0.457282890 0.397051960 0.520063730 0.498565500 0.363687400 0.593971750 0.496229460 0.391944140 0.662986300 0.545232700 0.474528410 0.662368640 0.577849100 0.490713390 0.657214880 0.657310190 0.557818040 0.690576220 0.688761180 0.532524390 0.694266980 0.530500000 0.596119290 0.732676200 0.560972560 0.607948920 0.733131300 0.641350770 0.673274840 0.837365360 0.713067320 0.695389670 0.908054730 0.679171420 0.710347350 0.971787380 0.726893240 0.663892730 0.832240820 0.793013500 0.679555270 0.896062010 0.839939310 0.703405810 0.966177520 0.807198720 0.388997700 0.739870820 0.499438510 0.333158890 0.673912800 0.611981150 0.751333880 0.808489700 0.117078440 0.739849450 0.886150540 0.098919070 0.786145750 0.944838610 0.130410000 0.812931890 0.786222500 0.163718220 0.861513140 0.844148000 0.193052910 0.847860610 0.924340660 0.181455550 0.689773570 0.760859940 0.080861060 0.669976030 0.889489330 0.048209700 0.894831020 0.980126760 0.229624350 0.916035220 0.057675470 0.209961850 0.960507380 0.101608650 0.262476280 0.917855010 0.952663020 0.303399610 0.961215640 0.996345170 0.355718220 0.982978670 0.070322440 0.333849090 0.028394690 0.127137380 0.379075310 0.992680740 0.182690610 0.260952550 0.646014740 0.126914470 0.937615080 0.519735310 0.062826330 0.916577670 0.468773490 0.091228610 0.159830900 0.588685020 0.163377370 0.177790100 0.693657350 0.420775540 0.117116290 0.638816970 0.299825370 0.064373100 0.831226940 0.174109400 0.159906510 0.876177570 0.292699390 0.226239570 0.061242060 0.486601240 0.310359200 0.967428370 0.421380970 0.222925900 0.787711660 0.466447880 0.385645370 0.877730090 0.537197590 0.469147210 0.201049190 0.735673980 0.335734900 0.116600370 0.624422940 0.323693580 0.045278750 0.653114990 0.560027630 0.129875290 0.767791830 0.572832600 0.819141950 0.563975990 0.194993860 0.788670180 0.506364620 0.114670580 0.885203660 0.500080860 0.147489630 0.716923750 0.485973540 0.309607590 0.688998410 0.400912820 0.260610240 0.688107040 0.490690270 0.211731040 0.155255360 0.874215980 0.836554780 0.090059040 0.602574610 0.913238230 0.184723920 0.680690910 0.992225640 0.274709580 0.898269210 0.874272480 0.211164450 0.765568260 0.078401790 0.295168540 0.847502190 0.159964630 0.672665350 0.361898770 0.945935750 0.601160670 0.272974760 0.860227130 0.777728580 0.305706550 0.685526110 0.847936650 0.392844870 0.771704180 0.005913070 0.436257540 0.070536730 0.902836890 0.370068520 0.004203990 0.845406320 0.581230740 0.886195280 0.935963920 0.653700890 0.965392400 0.089821410 0.780741870 0.284133220 0.047863130 0.658347950 0.238806800 0.027834510 0.746475760 0.006005940 0.068868370 0.871709300 0.054052810 0.143715130 0.990226010 0.442413250 0.081517450 0.907007980 0.345841040 0.253001250 0.974554040 0.180889790 0.314588070 0.060466210 0.274878990 0.081334940 0.557084490 0.202242900 0.019434450 0.490126350 0.157397560 0.979381770 0.573755010 0.200233370 0.164659600 0.595270130 0.105973500 0.138303540 0.584137210 0.006933240 0.127468860 0.505980000 0.070311600 0.353964940 0.985013280 0.611338750 0.422757310 0.904228960 0.340634180 0.516638160 0.980478620 0.418354400 0.464730080 0.058177590 0.675814480 0.537740910 0.085318720 0.435215150 0.637991410 0.178935950 0.475779080 0.839068760 0.676042260 0.711212980 0.747339610 0.582254740 0.655734100 0.637408220 0.563671900 0.879250250 0.727821100 0.657796200 0.932390680 0.958346320 0.947381140 0.806021820 0.890510970 0.832660160 0.767292480 0.856680830 0.771605620 0.006363280 0.923578110 0.890330240 0.046585850 0.234006170 0.039387500 0.090146660 0.145869770 0.961462440 0.017046890 0.971970550 0.139675790 0.042627150 0.061195320 0.216716640 0.113993740 0.463081610 0.209568570 0.222182610 0.354440250 0.131705500 0.176379600 0.214016840 0.336650700 0.164282150 0.322977970 0.415140960 0.208297060 0.082206060 0.078011850 0.885279430 0.023097440 0.024586640 0.823067960 0.096038360 0.977170620 0.877737640 0.939365670 0.126637940 0.932323690 0.882297270 0.057103310 0.983813800 0.893740470 0.049180240 0.882917620 0.454014420 0.244018570 0.480700830 0.221375380 0.179446060 0.643311760 0.308151900 0.284266630 0.683141290 0.521943680 0.377190470 0.545328390 0.401048320 0.274256130 0.741319240 0.457362810 0.372764060 0.828493430 0.904141090 0.964965040 0.702948360 0.836983620 0.860738650 0.640435690 0.011500490 0.855105630 0.462251890 0.086021400 0.956937330 0.532643350 0.104803200 0.244972290 0.788299290 0.021508390 0.175861140 0.702055570 0.176620350 0.980796070 0.699185090 0.260160580 0.047989530 0.793320700 0.308383800 0.402793010 0.020967080 0.208351520 0.328433090 0.959669440 0.380015570 0.188416430 0.843427290 0.481314090 0.267025200 0.902489560 0.376463940 0.616123100 0.084396370 0.358643100 0.502472030 0.000826630 0.583283060 0.418188610 0.068901520 0.604583260 0.537593070 0.146784840 0.166605400 0.222674120 0.991103320 0.106960550 0.163899450 0.934042520 0.120901230 0.261993780 0.908118740 0.280286450 0.141598140 0.985512340 0.316203050 0.102794150 0.898298820 0.226347650 0.068680200 0.935764620 0.546554570 0.581971530 0.338206520 0.646059930 0.329574790 0.439220850 0.700625410 0.450274470 0.486534030 0.684714330 0.627050540 0.536370250 0.716564920 0.598351500 0.289936530 0.841542000 0.668600220 0.296570350 0.903304400 0.154114280 0.682354240 0.842235060 0.071266930 0.583493000 0.872418740 0.253954700 0.414927860 0.936260000 0.335677600 0.513381490 0.184660840 0.380372790 0.580522180 0.068140720 0.302903050 0.561880270 0.990568310 0.368385890 0.790332100 0.107903890 0.448895130 0.808416010 0.426761320 0.558212030 0.851838350 0.345155150 0.462014450 0.789876950 0.175899000 0.636796300 0.734969420 0.257069300 0.733849110 0.797089280 0.601011560 0.664061890 0.001484820 0.492631700 0.619757440 0.924801440 0.434142450 0.856456270 0.871145930 0.541575000 0.902681880 0.953595070 0.335097590 0.503841130 0.642949110 0.276228200 0.448260120 0.581260460 0.314519070 0.407603940 0.668121390 0.209149660 0.592036210 0.611226930 0.121185870 0.567826330 0.660633570 0.152440990 0.511499720 0.581162480 0.662391300 0.780108440 0.302044610 0.458742720 0.885515410 0.124755210 0.533895950 0.976764600 0.210855930 0.707833920 0.893558570 0.388800320 0.646211090 0.007089660 0.174655120 0.704621900 0.132226790 0.220258600 0.160077480 0.422095700 0.260062300 0.057192370 0.324098370 0.243921340 0.135548420 0.207916010 0.450441500 0.242235170 0.304368720 0.463317440 0.265640570 0.656920850 0.449736690 0.212995480 0.549486390 0.373308600 0.389726500 0.399391410 0.461305380 0.448207920 0.509876590 0.534569560 0.569536080 0.687308490 0.750921380 0.448900200 0.630743560 0.696925010 0.523404600 0.696098760 0.467946680 0.634856350 0.765133300 0.522852550 0.730920790 0.025955130 0.700803350 0.704254370 0.913062230 0.616822480 0.647011320 0.776576980 0.817811050 0.675706910 0.889983890 0.902372530 0.415221130 0.785350800 0.535500390 0.328868560 0.755183330 0.488359890 0.420270590 0.739150960 0.444004340 0.348422040 0.722067070 0.650980080 0.327942410 0.621170540 0.646902290 0.275424360 0.687064380 0.588487040 0.772913730 0.005427510 0.117982460 0.822078710 0.725397950 0.177861890 0.911683780 0.825367050 0.226708430 0.898790000 0.082095240 0.154285550 0.899903560 0.895238560 0.322413130 0.976200720 0.974267740 0.413008510 0.986658220 0.716523050 0.663853420 0.718332720 0.014876820 0.844280440 0.706616220 0.160965420 0.071832540 0.022715970 0.565164320 0.445965860 0.067378270 0.845301600 0.695081940 0.991619920 0.598121840 0.765428960 0.406862260 0.005992870 0.894583640 0.391382600 0.997085440 0.163174710 0.792441070 0.443535310 0.913732790 0.122749290 0.907589400 0.187206230 0.220128990 0.863160860 0.593001440 0.285673720 0.817723060 0.335067160 0.544874880 0.173603920 0.789782050 0.695302490 0.278884060 0.594322980 0.849890090 0.716061600 0.860302570 0.202384020 0.185369900 0.158094170 0.378550230 0.135716790 0.359389480 0.183010830 0.064192650 0.529602520 0.659576060 0.493213360 0.605197370 0.552287890 0.494508330 0.851755360 0.025173760 0.036209130 0.662342260 0.466948180 0.381553750 0.991550680 0.427720120 0.489571080 0.248222280 0.534889630 0.254177970 0.323270160 0.757710660 0.807121980 0.560115940 0.938023000 0.777803000 0.382646860 0.950204640 0.292651900 0.668672200 0.388000100 0.721671460 0.849690380 0.612260950 0.624587230 0.237437090 0.419314600 0.732803580 0.086931520 0.818176240 0.987488690 0.489067430 0.760763610 0.216447660 0.359457490 0.276851450 0.411268540 0.358650600 0.672842090 0.769083040 0.671017450 0.639589160 0.948117670 0.022684470 0.679621590 0.691473160 0.090444880 0.981724700 0.232921430 0.212611860 0.051496560 0.120045900 0.445352330 0.015760920 0.721716970 0.715090500 0.419496520 0.017159290 0.030811710 0.227965750 0.827352840 0.460586630 0.640569730 0.232512980 0.711193510 0.267066770 0.087348050 0.423892120 0.625315020 0.510909460 0.735375530 0.461939240 0.359577210 0.272105150 0.879234700 0.784497080 0.506493850 0.503883590 0.655079710 0.161444180 0.806232080 0.114411130 0.438485270 0.644316550 0.811446080 0.034111090 0.038226100 0.192899710 0.329896100 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 ---------------------------------------------------------------------------------------- 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) 0.057991359 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 1.000000000 Length of vectors 0.057991359 0.057991359 0.057991359 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= 980 number of dos NEDOS = 301 number of ions NIONS = 476 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 592704 max r-space proj IRMAX = 2218 max aug-charges IRDMAX= 1699 dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 support grid NGXF= 168 NGYF= 168 NGZF= 168 ions per type = 258 170 36 12 NGX,Y,Z is equivalent to a cutoff of 8.10, 8.10, 8.10 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.20, 16.20, 16.20 a.u. SYSTEM = Optical_BPDABAPP_6_geofrom996 POSCAR = Optical_BPDABAPP_6_geofrom996 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.12 28.12 28.12*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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.680E-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 Ionic Valenz ZVAL = 4.00 1.00 6.00 5.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1478.0000 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.26E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.77 72.69 Fermi-wavevector in a.u.,A,eV,Ry = 1.081425 2.043596 15.911731 1.169479 Thomas-Fermi vector in A = 2.217441 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 241 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 : 5127.55 direct lattice vectors reciprocal lattice vectors 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 length of vectors 17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359 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) 0.48554756 0.06826763 0.03760200 0.53446291 0.08344291 0.97406915 0.60550127 0.12064471 0.98583677 0.50558488 0.10025517 0.10991910 0.57522448 0.13984251 0.12060445 0.62866379 0.14466815 0.05976560 0.73138180 0.22915358 0.10810836 0.69325089 0.29940906 0.09642117 0.72442219 0.36665151 0.12753687 0.79893856 0.22790324 0.15223225 0.82615013 0.29578758 0.18818253 0.78974016 0.36634843 0.17672610 0.80318244 0.44134640 0.22429093 0.86601251 0.44838979 0.29041806 0.94680276 0.44870291 0.27639115 0.99999581 0.48713554 0.32493237 0.84637786 0.47564504 0.36481361 0.89826733 0.51390767 0.41373100 0.97541675 0.52575597 0.39168893 0.07027850 0.63065863 0.44056107 0.11573054 0.65607953 0.37829146 0.16504385 0.72057830 0.38505325 0.07846563 0.67298918 0.51002089 0.12740038 0.73728748 0.51773226 0.17225711 0.76355768 0.45462341 0.82540491 0.50698823 0.16708506 0.71982509 0.45603398 0.25468606 0.07153293 0.69569567 0.83328981 0.09256077 0.77089081 0.81221356 0.14295983 0.81565716 0.85590022 0.10416136 0.66244578 0.89886138 0.15657337 0.70655585 0.94227874 0.17684175 0.78352720 0.92305474 0.02121896 0.66291450 0.77097896 0.05825725 0.78769729 0.73548296 0.23309541 0.82782699 0.97110531 0.27847721 0.88669419 0.93617742 0.32841337 0.92925617 0.98239045 0.24299052 0.81260802 0.05105289 0.29024042 0.85893444 0.09799170 0.33103052 0.91905356 0.06244466 0.38253087 0.98007739 0.09423702 0.38749998 0.98759099 0.96082802 0.68285601 0.28151612 0.76486476 0.65519821 0.29827927 0.83984755 0.69620996 0.34826961 0.88898997 0.75428459 0.31551500 0.74310326 0.79485171 0.36575967 0.79265122 0.76594758 0.38412555 0.86623843 0.86452950 0.47109447 0.93967490 0.91298582 0.43126575 0.99115457 0.97036091 0.47214024 0.03217779 0.87949197 0.55003768 0.92876438 0.93332643 0.59107325 0.97456406 0.97977519 0.55438035 0.03075481 0.03888689 0.59396618 0.09050414 0.04091754 0.68360885 0.11489222 0.05460287 0.70210102 0.19411354 0.07871369 0.77441984 0.22228872 0.04324903 0.74998831 0.06710162 0.06679342 0.82311714 0.09420165 0.09004472 0.83580868 0.17133128 0.16004566 0.93810494 0.25327322 0.13212019 0.94080643 0.32925933 0.16828747 0.98813241 0.38470884 0.22756325 0.98025995 0.23784709 0.26318203 0.02854533 0.29178975 0.23308549 0.03524002 0.36715205 0.02853385 0.55155693 0.16718093 0.12220275 0.56934168 0.06606756 0.33964373 0.90032137 0.43314538 0.32187596 0.91857925 0.50952573 0.37056369 0.96858221 0.55250850 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10.39076544 15.74783285 3.18536973 11.73779888 17.10988767 4.73707780 15.48970784 15.07590947 3.64130886 13.20141952 1.35195642 5.08987105 14.61428397 2.75842181 11.59940654 6.24056369 16.31166720 10.36638353 4.70716266 14.83371218 13.41111145 5.27158795 11.82117682 14.62177578 6.77419664 13.30722701 0.10196467 7.52280248 1.21633173 15.56847268 6.38144244 0.07249339 14.57814290 10.02271285 15.28150562 16.13971348 11.27238437 16.64717666 1.54887575 13.46307247 4.89957856 0.82534934 11.35251803 4.11797212 0.47997685 12.87218944 0.10356612 1.18756261 15.03171013 0.93208386 2.47821628 17.07540615 7.62895122 1.40568270 15.64039874 5.96366502 4.36274048 16.80515951 3.11925419 5.42474042 1.04267620 4.73999910 1.40253550 9.60633616 3.48746612 0.33512665 8.45171345 2.71415539 16.88840864 9.89380175 3.45281389 2.83938163 10.26480736 1.82740156 2.38489910 10.07283187 0.11955643 2.19806644 8.72509298 1.21244960 6.10375314 16.98551810 10.54189382 7.29000521 15.59247746 5.87387820 8.90888174 16.90732266 7.21408166 8.01378149 1.00321136 11.65370997 9.27277647 1.47123160 7.50482756 11.00149091 3.08556228 8.20430987 14.46885834 11.65763780 12.26411988 12.88708562 10.04037065 11.30744494 10.99143441 9.71992912 15.16174588 12.55050944 11.34300368 16.07809671 16.52567442 16.33659143 13.89899862 15.35592515 14.35834878 13.23115188 14.77255997 13.30552744 0.10972807 15.92613321 15.35280866 0.80332399 4.03519030 0.67919601 1.55448435 2.51537078 16.57940864 0.29395569 16.76060994 2.40856211 0.73506037 1.05524894 3.73705054 1.96570216 7.98535536 3.61378959 3.83130545 6.11194936 2.27112284 3.04148071 3.69049533 5.80518728 2.83287291 5.56941543 7.15866926 3.59186374 1.41755705 1.34523231 15.26571275 0.39829106 0.42397075 14.19294137 1.65608052 16.85027968 15.13566251 16.19837308 2.18373809 16.07694154 15.21428854 0.98468653 16.96483433 15.41161449 0.84806152 15.22498582 7.82900120 4.20784361 8.28918027 3.81738561 3.09435859 11.09323475 5.31375544 4.90187908 11.78005311 9.00036985 6.50425298 9.40361458 6.91565651 4.72925853 12.78327067 7.88674066 6.42792419 14.28649790 15.59096224 16.63980729 12.12160520 14.43290230 14.84253281 11.04363995 0.19831386 14.74539730 7.97104771 1.48334858 16.50137787 9.18487441 1.80722097 4.22428951 13.59339223 0.37088957 3.03254041 12.10620997 3.04563219 16.91279675 12.05671157 4.48619560 0.82752898 13.67998116 5.31775431 6.94574185 0.36155524 3.59280285 5.66348323 16.54849024 6.55296885 3.24904318 14.54401661 8.29975530 4.60456875 15.56248334 6.49172473 10.62439490 1.45532664 6.18442309 8.66460172 0.01425437 10.05810295 7.21122278 1.18813425 10.42540250 9.27022712 2.53115020 2.87293491 3.83978102 17.09053444 1.84442220 2.82627365 16.10658095 2.08481456 4.51780721 15.65955263 4.83324506 2.44171101 16.99412387 5.45258906 1.77257701 15.49021844 3.90312718 1.18431782 16.13627676 9.42475876 10.03548699 5.83201576 11.14062405 5.68317065 7.57390164 12.08154837 7.76450969 8.38976767 11.80717853 10.81282711 9.24914088 12.35640846 10.31794235 4.99965054 14.51150677 11.52930765 5.11404379 15.57653440 2.65753868 11.76648126 14.52345786 1.22892326 10.06172314 15.04394367 4.37918172 7.15499458 16.14481906 5.78840719 8.85272389 3.18428198 6.55912874 10.01049448 1.17501505 5.22324454 9.68903434 17.08130875 6.35242725 13.62844590 1.86068910 7.74072443 13.94028391 7.35905015 9.62577940 14.68905649 5.95183757 7.96695330 13.62059731 3.03319327 10.98088249 12.67377470 4.43288973 12.65445613 13.74496636 10.36381229 11.45104892 0.02560416 8.49491558 10.68706527 15.94722825 7.48632998 14.76868767 15.02199540 9.33889132 15.56579970 16.44374411 5.77840553 8.68821041 11.08698123 4.76326481 7.72977435 10.02322534 5.42355059 7.02870128 11.52105073 3.60656593 10.20904181 10.53996560 2.08972288 9.79156789 11.39193115 2.62868455 8.82027474 10.02153578 11.42224135 13.45214963 5.20844165 7.91053576 15.26978198 2.15127240 9.20647418 16.84327829 3.63598876 12.20585154 15.40847781 6.70445263 11.14323065 0.12225373 3.01174386 12.15046364 2.28011193 3.79812792 2.76036779 7.27859644 4.48450086 0.98622227 5.58873555 4.20616698 2.33738995 3.58529293 7.76738995 4.17709076 5.24851848 7.98942200 4.58069226 11.32790919 7.75523624 3.67288305 9.47531492 6.43731421 6.72042363 6.88708484 7.95472614 7.72887421 8.79228557 9.21808987 9.82105074 11.85191209 12.94884948 7.74081185 10.87650936 12.01773886 9.02556188 12.00349105 8.06924837 10.94743010 13.19391909 9.01604236 12.60396034 0.44756892 12.08461676 12.14412597 15.74479792 10.63645497 11.15702977 13.39125332 14.10229149 11.65185504 15.34683621 15.56046528 7.16005171 13.54254862 9.23414106 5.67099246 13.02234232 8.42125271 7.24712434 12.74588096 7.65638790 6.00817165 12.45128725 11.22546686 5.65502197 10.71143270 11.15514966 4.74940343 11.84770267 10.14784011 13.32808442 0.09359170 2.03448344 14.17588280 12.50872477 3.06704124 15.72102800 14.23258676 3.90934845 15.49868832 1.41564608 2.66049205 15.51789049 15.43744747 5.55967535 16.83355478 16.80022257 7.12189741 17.01388337 12.35568645 11.44745407 12.38689231 0.25653512 14.55872828 12.18485359 2.77567939 1.23867661 0.39171301 9.74566433 7.69021225 1.16186741 14.57633711 11.98595706 17.09944266 10.31398210 13.19901744 7.01591179 0.10334074 15.42615407 6.74898133 17.19368981 2.81377627 13.66481287 7.64829997 15.75636102 2.11668241 15.65042472 3.22817456 3.79589293 14.88430127 10.22568619 4.92614287 14.10077419 5.77788079 9.39579428 2.99361703 13.61896086 11.98976021 4.80906232 10.24847476 14.65546080 12.34772923 14.83501307 3.48989958 3.19650898 2.72616770 6.52770061 2.34029331 6.19729362 3.15582930 1.10693474 9.13243849 11.37369550 8.50494570 10.43599218 9.52362384 8.52727609 14.68762542 0.43409502 0.62438837 11.42139571 8.05203029 6.57949315 17.09824869 7.37558365 8.44213841 4.28033217 9.22360914 4.38303178 5.57445394 13.06592347 13.91796972 9.65861033 16.17522014 13.41239474 6.59834268 16.38527972 5.04647424 11.53054887 6.69065368 12.44446537 14.65201701 10.55779619 10.77034992 4.09435291 7.23063930 12.63642707 1.49904264 14.10858881 17.02820395 8.43345349 13.11856838 3.73241227 6.19846638 4.77401210 7.09189345 6.18455241 11.60245423 13.26202820 11.57099024 11.02904243 16.34929211 0.39116983 11.71935958 11.92372744 1.55962684 16.92881000 4.01648510 3.66626793 0.88800402 2.07006530 7.67963257 0.27178049 12.44525014 12.33098363 7.23377632 0.29589391 0.53131554 3.93102961 14.26682962 7.94233205 11.04595133 4.00944181 12.26378414 4.60528558 1.50622526 7.30957381 10.78289989 8.81009633 12.68077764 7.96565639 6.20053083 4.69216715 15.16147774 13.52782711 8.73395378 8.68894259 11.29616067 2.78393510 13.90262433 1.97289961 7.56121734 11.11056130 13.99253428 0.58820987 0.65916889 3.32635263 5.68871130 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 93165 maximum and minimum number of plane-waves per node : 93165 93165 maximum number of plane-waves: 93165 maximum index in each direction: IXMAX= 28 IYMAX= 28 IZMAX= 28 IXMIN= -28 IYMIN= -28 IZMIN= -28 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 120 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 610748. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 48543. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1462. kBytes wavefun : 378154. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 57 NGY = 57 NGZ = 57 (NGX =168 NGY =168 NGZ =168) gives a total of 185193 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1478.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2118 Maximum index for augmentation-charges 375 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.103 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7335236E+04 (-0.6119215E+05) number of electron 1478.0000000 magnetization augmentation part 1478.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -37172.10432981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5023.90985457 PAW double counting = 43296.44657757 -43523.90645259 entropy T*S EENTRO = 0.03221084 eigenvalues EBANDS = -5164.46612472 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7335.23639645 eV energy without entropy = 7335.20418562 energy(sigma->0) = 7335.22565951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.9936495E+04 (-0.9550247E+04) number of electron 1478.0000000 magnetization augmentation part 1478.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -37172.10432981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5023.90985457 PAW double counting = 43296.44657757 -43523.90645259 entropy T*S EENTRO = 0.05445372 eigenvalues EBANDS = -15100.98292925 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2601.25816520 eV energy without entropy = -2601.31261892 energy(sigma->0) = -2601.27631644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) :-0.9070148E+03 (-0.8968441E+03) number of electron 1478.0000000 magnetization augmentation part 1478.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -37172.10432981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5023.90985457 PAW double counting = 43296.44657757 -43523.90645259 entropy T*S EENTRO = 0.12816585 eigenvalues EBANDS = -16008.07143011 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3508.27295393 eV energy without entropy = -3508.40111978 energy(sigma->0) = -3508.31567588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.2406202E+02 (-0.2395378E+02) number of electron 1478.0000000 magnetization augmentation part 1478.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -37172.10432981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5023.90985457 PAW double counting = 43296.44657757 -43523.90645259 entropy T*S EENTRO = 0.12958888 eigenvalues EBANDS = -16032.13487045 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3532.33497124 eV energy without entropy = -3532.46456012 energy(sigma->0) = -3532.37816753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.7874804E+00 (-0.7862634E+00) number of electron 1477.9999980 magnetization augmentation part 59.5281378 magnetization Broyden mixing: rms(total) = 0.92548E+01 rms(broyden)= 0.92493E+01 rms(prec ) = 0.10244E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -37172.10432981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5023.90985457 PAW double counting = 43296.44657757 -43523.90645259 entropy T*S EENTRO = 0.12963446 eigenvalues EBANDS = -16032.92239643 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3533.12245164 eV energy without entropy = -3533.25208609 energy(sigma->0) = -3533.16566312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.2159037E+03 (-0.3713228E+02) number of electron 1477.9999967 magnetization augmentation part 54.4207537 magnetization Broyden mixing: rms(total) = 0.50341E+01 rms(broyden)= 0.50329E+01 rms(prec ) = 0.54108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 1.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -39203.93270429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5147.09655594 PAW double counting = 71502.31538171 -71759.02983240 entropy T*S EENTRO = 0.12259540 eigenvalues EBANDS = -13879.11539847 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3317.21874152 eV energy without entropy = -3317.34133692 energy(sigma->0) = -3317.25960666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.4447076E+02 (-0.1323061E+02) number of electron 1477.9999965 magnetization augmentation part 53.9465135 magnetization Broyden mixing: rms(total) = 0.22326E+01 rms(broyden)= 0.22320E+01 rms(prec ) = 0.23313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0450 2.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -40528.81823074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5228.83206031 PAW double counting = 104596.60945585 -104863.50353136 entropy T*S EENTRO = 0.11630748 eigenvalues EBANDS = -12581.30870357 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3272.74798143 eV energy without entropy = -3272.86428891 energy(sigma->0) = -3272.78675059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.3048999E+01 (-0.1775382E+01) number of electron 1477.9999967 magnetization augmentation part 53.4315001 magnetization Broyden mixing: rms(total) = 0.84209E+00 rms(broyden)= 0.84182E+00 rms(prec ) = 0.88432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 2.3725 1.0018 1.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -40989.15325011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5261.94873428 PAW double counting = 124826.62826980 -125096.03513669 entropy T*S EENTRO = 0.12717104 eigenvalues EBANDS = -12148.53943094 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.69898202 eV energy without entropy = -3269.82615306 energy(sigma->0) = -3269.74137237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.8155097E-01 (-0.3143377E+00) number of electron 1477.9999966 magnetization augmentation part 53.0910097 magnetization Broyden mixing: rms(total) = 0.28025E+00 rms(broyden)= 0.27989E+00 rms(prec ) = 0.32194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 2.3494 1.6293 0.9306 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41097.77745676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5271.04079608 PAW double counting = 132876.14853889 -133144.22811641 entropy T*S EENTRO = 0.11980204 eigenvalues EBANDS = -12050.24565549 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61743105 eV energy without entropy = -3269.73723309 energy(sigma->0) = -3269.65736506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8374975E-02 (-0.1077243E+00) number of electron 1477.9999967 magnetization augmentation part 53.2298667 magnetization Broyden mixing: rms(total) = 0.12021E+00 rms(broyden)= 0.11998E+00 rms(prec ) = 0.14925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 2.3114 1.7308 0.9889 0.9889 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41089.20570169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5270.22159021 PAW double counting = 133568.34220038 -133835.32088794 entropy T*S EENTRO = 0.12240794 eigenvalues EBANDS = -12059.09332556 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.60905607 eV energy without entropy = -3269.73146402 energy(sigma->0) = -3269.64985872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.7502003E-02 (-0.1984358E-01) number of electron 1477.9999967 magnetization augmentation part 53.2892333 magnetization Broyden mixing: rms(total) = 0.64489E-01 rms(broyden)= 0.64422E-01 rms(prec ) = 0.86196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.2573 1.8586 1.2230 0.8367 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41096.18529373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5270.34626731 PAW double counting = 133652.54042758 -133919.23583288 entropy T*S EENTRO = 0.12152455 eigenvalues EBANDS = -12052.52831150 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61655808 eV energy without entropy = -3269.73808262 energy(sigma->0) = -3269.65706626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.3911809E-02 (-0.4690017E-02) number of electron 1477.9999967 magnetization augmentation part 53.2663656 magnetization Broyden mixing: rms(total) = 0.39797E-01 rms(broyden)= 0.39757E-01 rms(prec ) = 0.56751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.1755 2.1755 1.1594 1.1594 0.8557 0.8677 0.8677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41111.89084878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5271.01357027 PAW double counting = 133642.06831619 -133908.71411272 entropy T*S EENTRO = 0.12040408 eigenvalues EBANDS = -12037.54245952 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.62046989 eV energy without entropy = -3269.74087397 energy(sigma->0) = -3269.66060458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.2431451E-03 (-0.1548570E-02) number of electron 1477.9999967 magnetization augmentation part 53.2613997 magnetization Broyden mixing: rms(total) = 0.26721E-01 rms(broyden)= 0.26671E-01 rms(prec ) = 0.39820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 2.3858 2.3858 1.3011 1.3011 0.8943 0.8943 0.7170 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41122.52905316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5271.41460109 PAW double counting = 133617.44082371 -133884.01574278 entropy T*S EENTRO = 0.12276080 eigenvalues EBANDS = -12027.37827699 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.62022674 eV energy without entropy = -3269.74298754 energy(sigma->0) = -3269.66114701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.3870309E-02 (-0.8300267E-03) number of electron 1477.9999967 magnetization augmentation part 53.2582235 magnetization Broyden mixing: rms(total) = 0.14075E-01 rms(broyden)= 0.14035E-01 rms(prec ) = 0.22531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.6002 2.6002 1.4841 1.2011 0.8571 0.8571 0.9324 0.9324 0.5561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41131.72254312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5271.76569584 PAW double counting = 133576.72733813 -133843.26009079 entropy T*S EENTRO = 0.12097515 eigenvalues EBANDS = -12018.57239225 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61635643 eV energy without entropy = -3269.73733158 energy(sigma->0) = -3269.65668148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.2350237E-02 (-0.4680995E-03) number of electron 1477.9999966 magnetization augmentation part 53.2554726 magnetization Broyden mixing: rms(total) = 0.10127E-01 rms(broyden)= 0.10101E-01 rms(prec ) = 0.15403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 3.1007 2.4790 1.7002 1.1597 1.1597 1.0038 1.0038 0.7575 0.7575 0.5242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41137.88930245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5271.99563230 PAW double counting = 133542.21540468 -133808.74505932 entropy T*S EENTRO = 0.12083997 eigenvalues EBANDS = -12012.63618196 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61400619 eV energy without entropy = -3269.73484616 energy(sigma->0) = -3269.65428618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7827621E-03 (-0.2325886E-03) number of electron 1477.9999967 magnetization augmentation part 53.2571390 magnetization Broyden mixing: rms(total) = 0.69064E-02 rms(broyden)= 0.68778E-02 rms(prec ) = 0.10132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 3.4824 2.4276 1.8161 1.4088 1.0966 1.0966 0.9642 0.9642 0.7111 0.7111 0.5226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41140.09875047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.04825910 PAW double counting = 133510.98319041 -133777.51603969 entropy T*S EENTRO = 0.12110993 eigenvalues EBANDS = -12010.47565332 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61322343 eV energy without entropy = -3269.73433337 energy(sigma->0) = -3269.65359341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.2394935E-03 (-0.7121311E-04) number of electron 1477.9999967 magnetization augmentation part 53.2561170 magnetization Broyden mixing: rms(total) = 0.36258E-02 rms(broyden)= 0.36142E-02 rms(prec ) = 0.57525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 3.7241 2.3308 2.1671 1.4614 1.1011 1.1011 1.0413 0.9634 0.9634 0.6990 0.6990 0.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.00572204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.06299092 PAW double counting = 133501.54817267 -133768.08280178 entropy T*S EENTRO = 0.12018905 eigenvalues EBANDS = -12009.58047336 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61298394 eV energy without entropy = -3269.73317299 energy(sigma->0) = -3269.65304696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.9238059E-04 (-0.1837249E-04) number of electron 1477.9999967 magnetization augmentation part 53.2552234 magnetization Broyden mixing: rms(total) = 0.26303E-02 rms(broyden)= 0.26251E-02 rms(prec ) = 0.43733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 4.0174 2.4168 2.4168 1.5679 1.2356 1.2356 0.9395 0.9395 0.9209 0.9209 0.6937 0.6937 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.44973469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.05988942 PAW double counting = 133501.06517582 -133767.60310559 entropy T*S EENTRO = 0.11991495 eigenvalues EBANDS = -12009.12969207 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61289156 eV energy without entropy = -3269.73280650 energy(sigma->0) = -3269.65286321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.8881254E-04 (-0.5532390E-05) number of electron 1477.9999967 magnetization augmentation part 53.2553121 magnetization Broyden mixing: rms(total) = 0.16724E-02 rms(broyden)= 0.16684E-02 rms(prec ) = 0.30813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 4.4422 2.7099 2.4470 1.5808 1.5808 1.0073 1.0073 1.0167 1.0167 0.7011 0.7011 0.8180 0.8180 0.5169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.49127111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.04030931 PAW double counting = 133499.85102560 -133766.38853287 entropy T*S EENTRO = 0.11907917 eigenvalues EBANDS = -12009.06807343 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61280275 eV energy without entropy = -3269.73188192 energy(sigma->0) = -3269.65249580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.8744726E-04 ( 0.8835178E-06) number of electron 1477.9999967 magnetization augmentation part 53.2556012 magnetization Broyden mixing: rms(total) = 0.12863E-02 rms(broyden)= 0.12834E-02 rms(prec ) = 0.24985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 4.7655 3.0639 2.4114 1.9106 1.4347 1.1842 1.1842 0.9857 0.9857 0.8908 0.8101 0.8101 0.6959 0.6959 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.52347609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02659935 PAW double counting = 133500.44644466 -133766.98420756 entropy T*S EENTRO = 0.11834767 eigenvalues EBANDS = -12009.02108393 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61271530 eV energy without entropy = -3269.73106296 energy(sigma->0) = -3269.65216452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.8057253E-04 ( 0.2227133E-05) number of electron 1477.9999967 magnetization augmentation part 53.2560005 magnetization Broyden mixing: rms(total) = 0.10633E-02 rms(broyden)= 0.10596E-02 rms(prec ) = 0.20352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 5.4494 3.4989 2.3657 2.3657 1.4550 1.2830 1.2830 1.0549 1.0549 0.9206 0.9206 0.6949 0.6949 0.5170 0.8535 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.51621988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.01744475 PAW double counting = 133503.18116535 -133769.71817341 entropy T*S EENTRO = 0.11743366 eigenvalues EBANDS = -12009.01894579 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61263473 eV energy without entropy = -3269.73006838 energy(sigma->0) = -3269.65177928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.8566573E-04 ( 0.8064460E-05) number of electron 1477.9999967 magnetization augmentation part 53.2558091 magnetization Broyden mixing: rms(total) = 0.79496E-03 rms(broyden)= 0.78802E-03 rms(prec ) = 0.15843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 6.3755 3.8450 2.5182 2.5182 1.5671 1.5049 1.1033 1.1033 1.0440 1.0440 0.9336 0.9336 0.6961 0.6961 0.7668 0.7668 0.5171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.66053443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.01912749 PAW double counting = 133505.62400093 -133772.16143399 entropy T*S EENTRO = 0.11604082 eigenvalues EBANDS = -12008.87441048 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61254906 eV energy without entropy = -3269.72858988 energy(sigma->0) = -3269.65122933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.1574110E-04 (-0.2367153E-04) number of electron 1477.9999967 magnetization augmentation part 53.2555176 magnetization Broyden mixing: rms(total) = 0.10299E-02 rms(broyden)= 0.10268E-02 rms(prec ) = 0.14350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6225 7.0592 3.9947 2.6062 2.4916 1.5529 1.5431 1.1805 1.1805 1.0122 1.0122 0.9146 0.9146 0.6952 0.6952 0.7638 0.7638 0.5171 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.72018067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02064607 PAW double counting = 133504.97730144 -133771.51501084 entropy T*S EENTRO = 0.11510453 eigenvalues EBANDS = -12008.81505444 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61253332 eV energy without entropy = -3269.72763785 energy(sigma->0) = -3269.65090149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2267596E-05 (-0.1144038E-04) number of electron 1477.9999967 magnetization augmentation part 53.2556881 magnetization Broyden mixing: rms(total) = 0.13100E-02 rms(broyden)= 0.13090E-02 rms(prec ) = 0.16258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 7.0957 4.0019 2.6288 2.4789 1.5595 1.5595 1.1806 1.1806 1.0093 1.0093 0.9086 0.9086 0.6950 0.6950 0.7674 0.7674 0.5170 0.3777 0.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.72860994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02131665 PAW double counting = 133504.93727545 -133771.47465200 entropy T*S EENTRO = 0.11479434 eigenvalues EBANDS = -12008.80732068 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61253559 eV energy without entropy = -3269.72732993 energy(sigma->0) = -3269.65080037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.6850169E-06 (-0.6663775E-06) number of electron 1477.9999967 magnetization augmentation part 53.2556881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.72887128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02133881 PAW double counting = 133504.94438528 -133771.48175970 entropy T*S EENTRO = 0.11479518 eigenvalues EBANDS = -12008.80708516 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.61253627 eV energy without entropy = -3269.72733145 energy(sigma->0) = -3269.65080133 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 (the norm of the test charge is 1.0000) 1 -55.2630 2 -53.9941 3 -53.9340 4 -54.0687 5 -54.0584 6 -55.4049 7 -55.2127 8 -53.8099 9 -53.7508 10 -53.7267 11 -53.5767 12 -53.8063 13 -54.2359 14 -54.1318 15 -53.9959 16 -54.0380 17 -53.8436 18 -53.9209 19 -55.4789 20 -55.7449 21 -54.2912 22 -54.2165 23 -54.2050 24 -54.2390 25 -55.4259 26 -53.2341 27 -53.0595 28 -54.8430 29 -54.8289 30 -54.7491 31 -54.6568 32 -54.6299 33 -55.0037 34 -56.9804 35 -56.9283 36 -55.0700 37 -54.8199 38 -54.9720 39 -54.6660 40 -54.7506 41 -54.9760 42 -57.2788 43 -57.1923 44 -55.1922 45 -54.0521 46 -53.9079 47 -53.9839 48 -53.9451 49 -55.4690 50 -55.3221 51 -53.9245 52 -53.9682 53 -53.6316 54 -53.8128 55 -54.2112 56 -54.5944 57 -54.2001 58 -53.9023 59 -53.8653 60 -53.9435 61 -53.8592 62 -55.4754 63 -55.4367 64 -54.0679 65 -54.0003 66 -53.8429 67 -53.8991 68 -55.2051 69 -53.4208 70 -53.6816 71 -54.8345 72 -55.0119 73 -54.9291 74 -54.6301 75 -54.7036 76 -55.2039 77 -57.0325 78 -57.2032 79 -55.2026 80 -54.9153 81 -55.0353 82 -54.6740 83 -54.6738 84 -54.8606 85 -56.9666 86 -57.2065 87 -55.2613 88 -54.0850 89 -54.0495 90 -53.8688 91 -53.9621 92 -55.4353 93 -55.4105 94 -53.8571 95 -53.8539 96 -53.9471 97 -53.9355 98 -54.2073 99 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1.41565 2.66049 0.094079 -0.035321 -0.041391 15.51789 15.43745 5.55968 -0.015724 -0.058835 -0.053424 16.83355 16.80022 7.12190 -0.064650 -0.028153 -0.033562 17.01388 12.35569 11.44745 0.049745 0.011311 0.129571 12.38689 0.25654 14.55873 -0.002615 0.154315 0.097924 12.18485 2.77568 1.23868 0.188899 0.129636 0.001590 0.39171 9.74566 7.69021 0.059312 0.094731 -0.096773 1.16187 14.57634 11.98596 0.063474 -0.244677 0.129046 17.09944 10.31398 13.19902 0.300833 0.596423 0.065270 7.01591 0.10334 15.42615 -0.052428 -0.141043 0.423385 6.74898 17.19369 2.81378 -0.136914 -0.063176 -0.375833 13.66481 7.64830 15.75636 -0.026349 -0.038519 0.106095 2.11668 15.65042 3.22817 0.091145 0.040745 0.186240 3.79589 14.88430 10.22569 -0.007050 0.051685 0.054141 4.92614 14.10077 5.77788 -0.108241 0.007109 -0.028865 9.39579 2.99362 13.61896 0.065988 -0.135351 0.027490 11.98976 4.80906 10.24847 0.074551 0.003204 -0.057818 14.65546 12.34773 14.83501 -0.062389 -0.039422 0.099866 3.48990 3.19651 2.72617 -0.146395 0.040535 0.014490 6.52770 2.34029 6.19729 0.502414 -0.059175 -0.677282 3.15583 1.10693 9.13244 -0.373198 -0.312821 0.285846 11.37370 8.50495 10.43599 0.189927 0.119948 -0.324314 9.52362 8.52728 14.68763 -0.077197 0.070263 0.184018 0.43410 0.62439 11.42140 0.014348 0.169122 -0.125131 8.05203 6.57949 17.09825 0.016988 -0.053827 0.080117 7.37558 8.44214 4.28033 -0.203934 0.193704 0.046863 9.22361 4.38303 5.57445 -0.041733 -0.271593 0.021209 13.06592 13.91797 9.65861 -0.008120 -0.202486 -0.042276 16.17522 13.41239 6.59834 0.414699 0.011181 -0.127732 16.38528 5.04647 11.53055 0.069346 0.090624 0.061506 6.69065 12.44447 14.65202 0.013731 0.060195 0.042283 10.55780 10.77035 4.09435 -0.004915 -0.021002 -0.006122 7.23064 12.63643 1.49904 -0.221369 0.063704 0.051131 14.10859 17.02820 8.43345 0.029042 -0.008284 0.101191 13.11857 3.73241 6.19847 0.031070 0.114118 -0.062400 4.77401 7.09189 6.18455 0.063931 0.018000 -0.007881 11.60245 13.26203 11.57099 -0.041876 -0.070384 -0.002348 11.02904 16.34929 0.39117 -0.128815 0.087372 -0.024704 11.71936 11.92373 1.55963 0.052601 -0.434302 -0.034989 16.92881 4.01649 3.66627 -0.038445 0.166409 -0.353153 0.88800 2.07007 7.67963 0.086668 -0.023524 0.301234 0.27178 12.44525 12.33098 0.000163 -0.001567 0.057139 7.23378 0.29589 0.53132 0.189953 0.174184 -0.064095 3.93103 14.26683 7.94233 0.068385 -0.068364 -0.201025 11.04595 4.00944 12.26378 0.003380 -0.008576 -0.061468 4.60529 1.50623 7.30957 -0.040900 -0.026015 -0.046985 10.78290 8.81010 12.68078 -0.041423 -0.000804 0.231603 7.96566 6.20053 4.69217 0.011396 -0.192982 0.067169 15.16148 13.52783 8.73395 0.093791 0.113233 -0.166839 8.68894 11.29616 2.78394 0.073340 0.026336 -0.147856 13.90262 1.97290 7.56122 0.168091 -0.041295 0.070625 11.11056 13.99253 0.58821 -0.009251 -0.001995 0.121276 0.65917 3.32635 5.68871 0.007131 0.207078 -0.162349 ----------------------------------------------------------------------------------- total drift: -0.008059 0.010363 -0.012897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3269.6125362714 eV energy without entropy= -3269.7273314467 energy(sigma->0) = -3269.65080133 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.6 % volume of typ 2: 0.5 % volume of typ 3: 1.1 % volume of typ 4: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.678 1.464 0.043 2.185 2 0.694 1.491 0.032 2.217 3 0.695 1.495 0.032 2.222 4 0.695 1.500 0.032 2.227 5 0.694 1.503 0.032 2.229 6 0.685 1.449 0.055 2.189 7 0.687 1.453 0.054 2.194 8 0.695 1.513 0.033 2.240 9 0.697 1.495 0.033 2.225 10 0.693 1.502 0.032 2.227 11 0.697 1.495 0.033 2.226 12 0.692 1.475 0.037 2.204 13 0.654 1.417 0.034 2.105 14 0.686 1.445 0.034 2.165 15 0.693 1.475 0.032 2.200 16 0.693 1.498 0.032 2.223 17 0.697 1.490 0.033 2.220 18 0.696 1.497 0.032 2.225 19 0.681 1.434 0.052 2.167 20 0.680 1.428 0.053 2.161 21 0.691 1.497 0.032 2.220 22 0.694 1.488 0.031 2.213 23 0.694 1.491 0.031 2.215 24 0.693 1.488 0.032 2.212 25 0.675 1.449 0.042 2.166 26 0.679 1.495 0.026 2.200 27 0.682 1.514 0.026 2.222 28 0.699 1.513 0.038 2.250 29 0.701 1.521 0.038 2.259 30 0.697 1.493 0.032 2.221 31 0.697 1.492 0.033 2.223 32 0.698 1.483 0.032 2.213 33 0.689 1.474 0.036 2.200 34 0.695 1.433 0.089 2.217 35 0.698 1.451 0.092 2.242 36 0.689 1.468 0.036 2.193 37 0.695 1.488 0.032 2.215 38 0.700 1.521 0.039 2.260 39 0.697 1.479 0.032 2.207 40 0.696 1.482 0.033 2.211 41 0.698 1.517 0.038 2.253 42 0.696 1.435 0.088 2.219 43 0.696 1.433 0.088 2.217 44 0.676 1.458 0.042 2.175 45 0.693 1.488 0.032 2.213 46 0.694 1.493 0.031 2.217 47 0.693 1.483 0.031 2.207 48 0.692 1.494 0.031 2.218 49 0.682 1.432 0.054 2.168 50 0.682 1.432 0.053 2.167 51 0.693 1.490 0.031 2.214 52 0.691 1.471 0.031 2.193 53 0.697 1.495 0.031 2.223 54 0.693 1.475 0.032 2.200 55 0.682 1.432 0.033 2.146 56 0.650 1.399 0.033 2.081 57 0.680 1.435 0.033 2.149 58 0.696 1.479 0.032 2.207 59 0.694 1.507 0.032 2.234 60 0.695 1.478 0.032 2.205 61 0.694 1.497 0.031 2.222 62 0.684 1.443 0.055 2.182 63 0.681 1.436 0.052 2.170 64 0.693 1.497 0.032 2.222 65 0.693 1.492 0.031 2.216 66 0.699 1.505 0.032 2.237 67 0.695 1.499 0.032 2.226 68 0.677 1.456 0.043 2.176 69 0.686 1.521 0.028 2.235 70 0.679 1.496 0.026 2.202 71 0.702 1.518 0.039 2.260 72 0.691 1.488 0.036 2.214 73 0.687 1.460 0.030 2.177 74 0.697 1.493 0.033 2.224 75 0.696 1.473 0.031 2.200 76 0.681 1.434 0.033 2.148 77 0.696 1.434 0.089 2.219 78 0.693 1.408 0.086 2.187 79 0.681 1.435 0.033 2.149 80 0.688 1.463 0.030 2.181 81 0.692 1.490 0.036 2.218 82 0.697 1.476 0.031 2.205 83 0.698 1.498 0.033 2.229 84 0.703 1.525 0.039 2.267 85 0.697 1.444 0.090 2.232 86 0.693 1.411 0.087 2.190 87 0.678 1.454 0.043 2.175 88 0.692 1.488 0.031 2.212 89 0.695 1.490 0.032 2.216 90 0.697 1.501 0.032 2.230 91 0.699 1.504 0.033 2.236 92 0.682 1.435 0.054 2.171 93 0.682 1.434 0.055 2.171 94 0.698 1.503 0.032 2.233 95 0.696 1.483 0.032 2.211 96 0.692 1.484 0.031 2.207 97 0.693 1.476 0.032 2.201 98 0.686 1.439 0.034 2.159 99 0.650 1.387 0.032 2.070 100 0.681 1.422 0.032 2.135 101 0.690 1.465 0.031 2.187 102 0.693 1.484 0.031 2.208 103 0.694 1.479 0.032 2.205 104 0.697 1.493 0.032 2.222 105 0.676 1.416 0.052 2.144 106 0.675 1.412 0.051 2.139 107 0.692 1.489 0.031 2.212 108 0.692 1.478 0.031 2.201 109 0.693 1.481 0.031 2.205 110 0.691 1.475 0.031 2.197 111 0.673 1.442 0.041 2.156 112 0.680 1.511 0.027 2.218 113 0.678 1.498 0.026 2.203 114 0.703 1.523 0.039 2.265 115 0.693 1.493 0.036 2.222 116 0.689 1.463 0.030 2.182 117 0.700 1.498 0.034 2.231 118 0.699 1.479 0.032 2.210 119 0.682 1.435 0.033 2.150 120 0.698 1.450 0.092 2.240 121 0.695 1.421 0.090 2.206 122 0.682 1.437 0.033 2.151 123 0.687 1.456 0.030 2.173 124 0.689 1.484 0.035 2.208 125 0.702 1.488 0.033 2.223 126 0.704 1.513 0.035 2.252 127 0.707 1.536 0.041 2.284 128 0.698 1.449 0.091 2.238 129 0.694 1.412 0.088 2.194 130 0.677 1.458 0.043 2.177 131 0.695 1.495 0.032 2.221 132 0.697 1.500 0.032 2.230 133 0.691 1.487 0.031 2.209 134 0.692 1.490 0.031 2.213 135 0.681 1.429 0.054 2.164 136 0.682 1.424 0.054 2.160 137 0.697 1.501 0.032 2.230 138 0.698 1.488 0.033 2.219 139 0.689 1.485 0.030 2.204 140 0.690 1.463 0.031 2.184 141 0.684 1.445 0.034 2.163 142 0.653 1.413 0.035 2.101 143 0.688 1.451 0.035 2.174 144 0.696 1.487 0.033 2.215 145 0.693 1.505 0.032 2.230 146 0.696 1.490 0.033 2.219 147 0.696 1.504 0.032 2.232 148 0.686 1.452 0.055 2.193 149 0.685 1.450 0.055 2.190 150 0.692 1.505 0.032 2.229 151 0.696 1.495 0.032 2.223 152 0.696 1.507 0.032 2.236 153 0.696 1.504 0.033 2.234 154 0.683 1.484 0.046 2.212 155 0.680 1.510 0.027 2.216 156 0.681 1.507 0.027 2.214 157 0.696 1.501 0.037 2.234 158 0.693 1.492 0.036 2.221 159 0.692 1.463 0.030 2.186 160 0.693 1.476 0.031 2.200 161 0.697 1.463 0.031 2.191 162 0.679 1.426 0.032 2.137 163 0.694 1.422 0.088 2.204 164 0.694 1.422 0.088 2.204 165 0.681 1.428 0.033 2.141 166 0.692 1.457 0.030 2.180 167 0.690 1.494 0.036 2.220 168 0.699 1.469 0.031 2.199 169 0.695 1.489 0.033 2.217 170 0.700 1.506 0.038 2.244 171 0.694 1.431 0.090 2.215 172 0.699 1.430 0.090 2.219 173 0.681 1.477 0.045 2.204 174 0.696 1.502 0.033 2.231 175 0.698 1.505 0.033 2.235 176 0.693 1.487 0.031 2.211 177 0.692 1.491 0.031 2.215 178 0.684 1.445 0.054 2.182 179 0.686 1.445 0.054 2.185 180 0.693 1.505 0.032 2.230 181 0.695 1.484 0.032 2.211 182 0.692 1.494 0.031 2.216 183 0.693 1.480 0.032 2.205 184 0.688 1.456 0.035 2.180 185 0.654 1.417 0.034 2.105 186 0.685 1.454 0.035 2.174 187 0.692 1.469 0.031 2.192 188 0.689 1.485 0.030 2.205 189 0.698 1.493 0.033 2.224 190 0.697 1.506 0.032 2.235 191 0.683 1.441 0.054 2.178 192 0.685 1.447 0.056 2.187 193 0.693 1.503 0.032 2.228 194 0.694 1.492 0.032 2.217 195 0.695 1.499 0.032 2.226 196 0.693 1.492 0.032 2.217 197 0.676 1.464 0.043 2.183 198 0.679 1.507 0.026 2.213 199 0.681 1.499 0.026 2.206 200 0.706 1.540 0.040 2.285 201 0.697 1.515 0.038 2.250 202 0.692 1.481 0.032 2.205 203 0.703 1.514 0.035 2.253 204 0.702 1.489 0.033 2.223 205 0.690 1.474 0.036 2.200 206 0.700 1.456 0.092 2.247 207 0.697 1.442 0.091 2.229 208 0.690 1.477 0.037 2.204 209 0.693 1.483 0.032 2.207 210 0.698 1.510 0.037 2.245 211 0.701 1.484 0.032 2.217 212 0.699 1.500 0.034 2.233 213 0.702 1.524 0.039 2.265 214 0.698 1.448 0.091 2.237 215 0.696 1.440 0.090 2.226 216 0.678 1.459 0.043 2.181 217 0.694 1.495 0.032 2.221 218 0.696 1.501 0.032 2.230 219 0.694 1.493 0.032 2.218 220 0.695 1.498 0.032 2.225 221 0.685 1.451 0.056 2.193 222 0.687 1.452 0.056 2.194 223 0.698 1.506 0.033 2.237 224 0.697 1.494 0.033 2.224 225 0.694 1.497 0.032 2.223 226 0.694 1.483 0.032 2.209 227 0.690 1.470 0.036 2.196 228 0.658 1.443 0.037 2.137 229 0.690 1.477 0.037 2.204 230 0.695 1.487 0.032 2.214 231 0.696 1.496 0.032 2.224 232 0.699 1.499 0.034 2.231 233 0.699 1.505 0.033 2.237 234 0.685 1.450 0.057 2.192 235 0.686 1.447 0.056 2.189 236 0.696 1.496 0.031 2.223 237 0.695 1.488 0.033 2.216 238 0.700 1.505 0.033 2.238 239 0.697 1.494 0.033 2.225 240 0.695 1.497 0.033 2.224 241 0.682 1.506 0.027 2.215 242 0.679 1.500 0.026 2.206 243 0.701 1.522 0.039 2.261 244 0.696 1.511 0.037 2.244 245 0.692 1.470 0.031 2.194 246 0.697 1.493 0.033 2.222 247 0.698 1.478 0.032 2.207 248 0.685 1.453 0.035 2.173 249 0.697 1.444 0.091 2.232 250 0.696 1.431 0.089 2.216 251 0.685 1.454 0.035 2.173 252 0.690 1.464 0.030 2.184 253 0.692 1.493 0.036 2.220 254 0.700 1.485 0.032 2.216 255 0.700 1.499 0.034 2.233 256 0.702 1.519 0.039 2.260 257 0.698 1.447 0.092 2.236 258 0.695 1.428 0.089 2.212 259 0.164 0.002 0.000 0.166 260 0.164 0.002 0.000 0.166 261 0.166 0.003 0.000 0.168 262 0.164 0.002 0.000 0.166 263 0.168 0.002 0.000 0.170 264 0.165 0.002 0.000 0.167 265 0.165 0.002 0.000 0.168 266 0.166 0.002 0.000 0.168 267 0.166 0.002 0.000 0.169 268 0.166 0.002 0.000 0.168 269 0.167 0.002 0.000 0.170 270 0.163 0.002 0.000 0.166 271 0.163 0.003 0.000 0.166 272 0.166 0.002 0.000 0.168 273 0.165 0.002 0.000 0.168 274 0.163 0.002 0.000 0.166 275 0.166 0.002 0.000 0.168 276 0.164 0.002 0.000 0.166 277 0.167 0.002 0.000 0.170 278 0.171 0.002 0.000 0.173 279 0.167 0.002 0.000 0.169 280 0.167 0.002 0.000 0.169 281 0.165 0.002 0.000 0.168 282 0.164 0.002 0.000 0.166 283 0.167 0.002 0.000 0.169 284 0.165 0.002 0.000 0.167 285 0.165 0.002 0.000 0.168 286 0.163 0.002 0.000 0.165 287 0.165 0.002 0.000 0.167 288 0.164 0.002 0.000 0.167 289 0.164 0.002 0.000 0.167 290 0.164 0.002 0.000 0.166 291 0.167 0.002 0.000 0.169 292 0.163 0.002 0.000 0.166 293 0.166 0.002 0.000 0.168 294 0.165 0.002 0.000 0.167 295 0.164 0.002 0.000 0.167 296 0.168 0.002 0.000 0.171 297 0.166 0.002 0.000 0.169 298 0.165 0.002 0.000 0.168 299 0.165 0.003 0.000 0.168 300 0.165 0.002 0.000 0.168 301 0.168 0.002 0.000 0.170 302 0.164 0.002 0.000 0.167 303 0.168 0.002 0.000 0.170 304 0.171 0.002 0.000 0.173 305 0.168 0.002 0.000 0.170 306 0.165 0.002 0.000 0.168 307 0.169 0.002 0.000 0.172 308 0.166 0.002 0.000 0.168 309 0.164 0.002 0.000 0.166 310 0.163 0.002 0.000 0.165 311 0.165 0.002 0.000 0.167 312 0.164 0.002 0.000 0.166 313 0.165 0.002 0.000 0.167 314 0.164 0.002 0.000 0.166 315 0.166 0.002 0.000 0.168 316 0.165 0.002 0.000 0.167 317 0.164 0.003 0.000 0.167 318 0.165 0.002 0.000 0.168 319 0.167 0.002 0.000 0.169 320 0.165 0.002 0.000 0.167 321 0.164 0.002 0.000 0.166 322 0.166 0.002 0.000 0.168 323 0.167 0.002 0.000 0.169 324 0.165 0.002 0.000 0.168 325 0.167 0.002 0.000 0.169 326 0.165 0.002 0.000 0.167 327 0.165 0.002 0.000 0.167 328 0.165 0.002 0.000 0.168 329 0.165 0.002 0.000 0.167 330 0.164 0.002 0.000 0.166 331 0.168 0.002 0.000 0.170 332 0.168 0.002 0.000 0.170 333 0.166 0.002 0.000 0.169 334 0.166 0.002 0.000 0.168 335 0.165 0.002 0.000 0.168 336 0.166 0.002 0.000 0.168 337 0.163 0.002 0.000 0.166 338 0.162 0.002 0.000 0.165 339 0.166 0.002 0.000 0.168 340 0.164 0.002 0.000 0.166 341 0.166 0.002 0.000 0.168 342 0.163 0.002 0.000 0.166 343 0.165 0.002 0.000 0.167 344 0.165 0.002 0.000 0.167 345 0.165 0.002 0.000 0.167 346 0.164 0.002 0.000 0.167 347 0.165 0.002 0.000 0.168 348 0.165 0.002 0.000 0.168 349 0.163 0.002 0.000 0.165 350 0.165 0.002 0.000 0.167 351 0.166 0.002 0.000 0.168 352 0.167 0.002 0.000 0.169 353 0.166 0.002 0.000 0.168 354 0.164 0.002 0.000 0.166 355 0.164 0.002 0.000 0.167 356 0.165 0.002 0.000 0.167 357 0.165 0.002 0.000 0.168 358 0.164 0.002 0.000 0.167 359 0.167 0.002 0.000 0.170 360 0.167 0.002 0.000 0.170 361 0.166 0.002 0.000 0.168 362 0.166 0.002 0.000 0.168 363 0.167 0.002 0.000 0.170 364 0.166 0.002 0.000 0.169 365 0.165 0.002 0.000 0.168 366 0.162 0.002 0.000 0.164 367 0.164 0.002 0.000 0.166 368 0.164 0.002 0.000 0.167 369 0.164 0.002 0.000 0.166 370 0.164 0.002 0.000 0.166 371 0.165 0.002 0.000 0.168 372 0.164 0.002 0.000 0.166 373 0.164 0.002 0.000 0.166 374 0.163 0.002 0.000 0.165 375 0.166 0.002 0.000 0.168 376 0.163 0.002 0.000 0.166 377 0.163 0.002 0.000 0.166 378 0.165 0.002 0.000 0.167 379 0.163 0.002 0.000 0.166 380 0.165 0.002 0.000 0.167 381 0.168 0.002 0.000 0.171 382 0.165 0.002 0.000 0.167 383 0.164 0.002 0.000 0.166 384 0.165 0.002 0.000 0.167 385 0.164 0.002 0.000 0.166 386 0.163 0.002 0.000 0.166 387 0.167 0.002 0.000 0.169 388 0.166 0.002 0.000 0.169 389 0.167 0.002 0.000 0.169 390 0.167 0.002 0.000 0.169 391 0.166 0.002 0.000 0.169 392 0.166 0.002 0.000 0.168 393 0.164 0.002 0.000 0.166 394 0.166 0.002 0.000 0.169 395 0.165 0.002 0.000 0.167 396 0.164 0.002 0.000 0.166 397 0.165 0.002 0.000 0.167 398 0.162 0.002 0.000 0.165 399 0.165 0.002 0.000 0.168 400 0.165 0.002 0.000 0.167 401 0.164 0.002 0.000 0.166 402 0.163 0.002 0.000 0.166 403 0.167 0.002 0.000 0.170 404 0.165 0.002 0.000 0.168 405 0.165 0.002 0.000 0.167 406 0.165 0.002 0.000 0.167 407 0.164 0.002 0.000 0.167 408 0.165 0.002 0.000 0.167 409 0.167 0.002 0.000 0.169 410 0.164 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.164 0.002 0.000 0.166 413 0.165 0.002 0.000 0.167 414 0.168 0.002 0.000 0.170 415 0.166 0.002 0.000 0.168 416 0.171 0.002 0.000 0.173 417 0.166 0.002 0.000 0.168 418 0.165 0.002 0.000 0.167 419 0.167 0.002 0.000 0.169 420 0.166 0.002 0.000 0.168 421 0.164 0.002 0.000 0.166 422 0.164 0.002 0.000 0.167 423 0.164 0.002 0.000 0.166 424 0.165 0.002 0.000 0.167 425 0.165 0.002 0.000 0.168 426 0.163 0.002 0.000 0.165 427 0.157 0.004 0.000 0.161 428 0.166 0.002 0.000 0.169 429 1.243 2.918 0.021 4.182 430 1.236 2.912 0.018 4.166 431 1.280 2.876 0.024 4.179 432 1.278 2.862 0.023 4.163 433 1.277 2.873 0.023 4.173 434 1.277 2.881 0.023 4.180 435 1.233 2.929 0.018 4.180 436 1.239 2.917 0.019 4.174 437 1.278 2.878 0.024 4.180 438 1.276 2.882 0.023 4.182 439 1.276 2.881 0.024 4.181 440 1.277 2.879 0.024 4.179 441 1.228 2.938 0.018 4.184 442 1.222 2.923 0.016 4.160 443 1.279 2.889 0.025 4.194 444 1.277 2.889 0.024 4.191 445 1.277 2.892 0.024 4.193 446 1.276 2.888 0.023 4.187 447 1.229 2.935 0.018 4.183 448 1.244 2.925 0.022 4.191 449 1.278 2.883 0.024 4.185 450 1.276 2.882 0.024 4.182 451 1.283 2.888 0.025 4.196 452 1.274 2.887 0.023 4.184 453 1.243 2.918 0.020 4.181 454 1.239 2.931 0.021 4.191 455 1.278 2.895 0.024 4.196 456 1.278 2.882 0.024 4.184 457 1.279 2.879 0.024 4.181 458 1.278 2.876 0.024 4.178 459 1.238 2.934 0.020 4.193 460 1.235 2.953 0.021 4.209 461 1.279 2.881 0.024 4.184 462 1.277 2.887 0.024 4.188 463 1.278 2.895 0.024 4.197 464 1.280 2.882 0.024 4.186 465 0.970 2.258 0.027 3.254 466 0.962 2.215 0.030 3.207 467 0.960 2.186 0.027 3.173 468 0.961 2.202 0.029 3.192 469 0.960 2.197 0.028 3.185 470 0.961 2.201 0.029 3.191 471 0.959 2.183 0.027 3.169 472 0.963 2.203 0.029 3.195 473 0.965 2.229 0.032 3.226 474 0.964 2.225 0.031 3.220 475 0.962 2.206 0.029 3.197 476 0.961 2.209 0.029 3.200 -------------------------------------------------- tot 263.38 511.93 11.60 786.91 total amount of memory used by VASP MPI-rank0 610748. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 48543. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1462. kBytes wavefun : 378154. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 516.941 User time (sec): 477.525 System time (sec): 39.416 Elapsed time (sec): 517.543 Maximum memory used (kb): 1281468. Average memory used (kb): N/A Minor page faults: 184132 Major page faults: 1 Voluntary context switches: 6424