vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.25 20:31:38 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: LRPA = .TRUE. SYSTEM = Optical_BPADA6FPDA_6_geofrom1019 PREC = Accurate 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 0.72 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.70 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06 0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06 1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05 1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: Optical_BPADA6FPDA_6_geofrom1019 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 0.958 0.168 0.357- 4 1.39 2 1.39 8 1.48 2 0.941 0.229 0.398- 1 1.39 3 1.39 7 1.47 3 0.901 0.287 0.368- 277 1.09 2 1.39 6 1.39 4 0.941 0.163 0.283- 278 1.09 1 1.39 5 1.39 5 0.916 0.227 0.251- 449 1.39 4 1.39 6 1.41 6 0.890 0.286 0.293- 279 1.09 3 1.39 5 1.41 7 0.981 0.224 0.468- 447 1.25 484 1.41 2 1.47 8 0.014 0.125 0.396- 448 1.23 484 1.39 1 1.48 9 0.009 0.237 0.166- 12 1.39 10 1.40 449 1.41 10 0.063 0.215 0.214- 281 1.08 11 1.39 9 1.40 11 0.136 0.219 0.195- 280 1.09 10 1.39 14 1.39 12 0.029 0.271 0.101- 282 1.08 13 1.38 9 1.39 13 0.102 0.277 0.083- 283 1.08 12 1.38 14 1.41 14 0.158 0.248 0.128- 11 1.39 13 1.41 15 1.51 15 0.237 0.249 0.104- 29 1.51 14 1.51 28 1.54 16 1.54 16 0.258 0.177 0.067- 17 1.38 19 1.40 15 1.54 17 0.298 0.127 0.107- 285 1.07 16 1.38 18 1.38 18 0.324 0.062 0.079- 284 1.08 21 1.38 17 1.38 19 0.243 0.155 0.995- 286 1.08 20 1.40 16 1.40 20 0.261 0.086 0.968- 287 1.08 21 1.39 19 1.40 21 0.299 0.037 0.012- 18 1.38 20 1.39 450 1.41 22 0.272 0.909 0.981- 450 1.38 25 1.40 23 1.42 23 0.295 0.838 0.000- 289 1.09 24 1.39 22 1.42 24 0.251 0.776 0.992- 288 1.09 27 1.39 23 1.39 25 0.204 0.918 0.947- 290 1.08 26 1.39 22 1.40 26 0.164 0.854 0.934- 25 1.39 27 1.39 30 1.47 27 0.185 0.785 0.956- 26 1.39 24 1.39 31 1.49 28 0.287 0.266 0.169- 293 1.09 291 1.10 292 1.10 15 1.54 29 0.250 0.311 0.051- 294 1.09 295 1.09 296 1.10 15 1.51 30 0.103 0.847 0.882- 452 1.22 483 1.42 26 1.47 31 0.135 0.730 0.922- 451 1.22 483 1.44 27 1.49 32 0.019 0.747 0.844- 35 1.40 33 1.40 483 1.43 33 0.964 0.798 0.828- 298 1.08 34 1.38 32 1.40 34 0.895 0.775 0.805- 297 1.08 33 1.38 37 1.40 35 0.005 0.674 0.825- 299 1.09 32 1.40 36 1.41 36 0.935 0.652 0.802- 300 1.09 35 1.41 37 1.41 37 0.876 0.702 0.797- 34 1.40 36 1.41 38 1.57 38 0.794 0.685 0.778- 39 1.53 37 1.57 45 1.58 46 1.58 39 0.784 0.703 0.697- 40 1.40 42 1.40 38 1.53 40 0.774 0.774 0.674- 302 1.08 41 1.38 39 1.40 41 0.768 0.792 0.601- 301 1.09 40 1.38 44 1.40 42 0.787 0.648 0.644- 303 1.08 43 1.38 39 1.40 43 0.781 0.663 0.571- 304 1.09 42 1.38 44 1.40 44 0.773 0.736 0.548- 43 1.40 486 1.40 41 1.40 45 0.766 0.605 0.791- 500 1.36 498 1.37 499 1.37 38 1.58 46 0.741 0.733 0.827- 496 1.35 495 1.37 497 1.37 38 1.58 47 0.793 0.823 0.371- 50 1.38 48 1.39 54 1.46 48 0.812 0.752 0.354- 49 1.38 47 1.39 53 1.46 49 0.831 0.734 0.283- 305 1.09 48 1.38 52 1.38 50 0.794 0.881 0.323- 306 1.08 47 1.38 51 1.40 51 0.812 0.863 0.251- 455 1.36 52 1.40 50 1.40 52 0.826 0.791 0.232- 307 1.07 49 1.38 51 1.40 53 0.802 0.705 0.418- 453 1.22 486 1.43 48 1.46 54 0.766 0.825 0.447- 454 1.22 486 1.42 47 1.46 55 0.782 0.973 0.182- 455 1.38 58 1.38 56 1.38 56 0.780 1.000 0.111- 309 1.08 55 1.38 57 1.39 57 0.746 0.065 0.095- 308 1.08 60 1.39 56 1.39 58 0.747 0.013 0.236- 310 1.08 55 1.38 59 1.38 59 0.717 0.080 0.219- 311 1.08 58 1.38 60 1.40 60 0.714 0.109 0.149- 57 1.39 59 1.40 61 1.54 61 0.660 0.171 0.133- 75 1.51 60 1.54 62 1.54 74 1.56 62 0.662 0.233 0.189- 63 1.40 65 1.41 61 1.54 63 0.630 0.224 0.258- 313 1.09 64 1.39 62 1.40 64 0.631 0.278 0.311- 312 1.07 67 1.38 63 1.39 65 0.690 0.303 0.173- 314 1.09 66 1.39 62 1.41 66 0.685 0.359 0.224- 315 1.08 65 1.39 67 1.40 67 0.658 0.346 0.294- 64 1.38 66 1.40 456 1.41 68 0.592 0.431 0.365- 456 1.37 71 1.40 69 1.40 69 0.527 0.390 0.366- 317 1.08 70 1.39 68 1.40 70 0.459 0.425 0.368- 316 1.09 73 1.39 69 1.39 71 0.591 0.507 0.377- 318 1.09 72 1.39 68 1.40 72 0.523 0.540 0.376- 71 1.39 73 1.40 76 1.48 73 0.458 0.501 0.369- 70 1.39 72 1.40 77 1.47 74 0.587 0.127 0.136- 321 1.07 320 1.09 319 1.10 61 1.56 75 0.660 0.204 0.058- 324 1.08 322 1.08 323 1.09 61 1.51 76 0.507 0.619 0.371- 458 1.23 485 1.41 72 1.48 77 0.398 0.553 0.356- 457 1.22 485 1.45 73 1.47 78 0.397 0.690 0.330- 81 1.39 79 1.41 485 1.41 79 0.434 0.755 0.313- 326 1.08 80 1.40 78 1.41 80 0.397 0.816 0.286- 325 1.08 83 1.40 79 1.40 81 0.321 0.691 0.322- 327 1.09 82 1.38 78 1.39 82 0.286 0.753 0.298- 328 1.07 81 1.38 83 1.39 83 0.321 0.817 0.279- 82 1.39 80 1.40 84 1.54 84 0.276 0.885 0.256- 85 1.52 91 1.53 92 1.53 83 1.54 85 0.273 0.944 0.315- 88 1.39 86 1.40 84 1.52 86 0.216 0.995 0.321- 330 1.09 87 1.39 85 1.40 87 0.220 0.051 0.372- 329 1.09 86 1.39 90 1.40 88 0.332 0.949 0.363- 331 1.09 89 1.38 85 1.39 89 0.337 0.006 0.412- 332 1.09 88 1.38 90 1.40 90 0.281 0.058 0.417- 488 1.40 87 1.40 89 1.40 91 0.306 0.920 0.187- 506 1.35 505 1.35 504 1.35 84 1.53 92 0.198 0.860 0.236- 501 1.35 503 1.37 502 1.37 84 1.53 93 0.303 0.151 0.587- 96 1.37 94 1.38 100 1.45 94 0.245 0.190 0.560- 93 1.38 95 1.39 99 1.47 95 0.200 0.229 0.608- 333 1.09 94 1.39 98 1.39 96 0.318 0.140 0.659- 334 1.08 93 1.37 97 1.39 97 0.265 0.167 0.706- 461 1.38 96 1.39 98 1.41 98 0.211 0.216 0.682- 335 1.08 95 1.39 97 1.41 99 0.235 0.170 0.483- 459 1.23 488 1.44 94 1.47 100 0.336 0.107 0.529- 460 1.23 488 1.41 93 1.45 101 0.310 0.084 0.792- 102 1.38 104 1.39 461 1.40 102 0.378 0.106 0.817- 337 1.09 103 1.38 101 1.38 103 0.428 0.054 0.835- 336 1.08 102 1.38 106 1.39 104 0.292 0.010 0.786- 338 1.08 105 1.39 101 1.39 105 0.347 0.958 0.797- 339 1.09 104 1.39 106 1.39 106 0.416 0.980 0.819- 105 1.39 103 1.39 107 1.51 107 0.479 0.928 0.830- 106 1.51 120 1.51 121 1.56 108 1.58 108 0.549 0.960 0.793- 111 1.40 109 1.41 107 1.58 109 0.549 0.025 0.752- 341 1.08 110 1.39 108 1.41 110 0.613 0.061 0.729- 340 1.09 109 1.39 113 1.40 111 0.618 0.925 0.794- 342 1.09 108 1.40 112 1.41 112 0.682 0.958 0.768- 343 1.09 113 1.40 111 1.41 113 0.682 0.030 0.742- 110 1.40 112 1.40 462 1.42 114 0.801 0.094 0.764- 462 1.39 115 1.39 117 1.43 115 0.823 0.050 0.822- 345 1.08 116 1.39 114 1.39 116 0.879 0.070 0.868- 344 1.09 115 1.39 119 1.39 117 0.842 0.158 0.749- 346 1.09 118 1.40 114 1.43 118 0.903 0.175 0.792- 119 1.39 117 1.40 122 1.50 119 0.923 0.128 0.848- 116 1.39 118 1.39 123 1.46 120 0.461 0.855 0.797- 349 1.09 348 1.09 347 1.10 107 1.51 121 0.475 0.911 0.913- 350 1.09 351 1.10 352 1.10 107 1.56 122 0.962 0.232 0.786- 464 1.22 487 1.46 118 1.50 123 0.002 0.136 0.854- 487 1.41 267 1.43 119 1.46 124 0.085 0.252 0.852- 125 1.39 127 1.40 487 1.45 125 0.155 0.228 0.839- 354 1.08 124 1.39 126 1.39 126 0.218 0.269 0.855- 353 1.09 125 1.39 129 1.40 127 0.079 0.321 0.882- 355 1.08 124 1.40 128 1.41 128 0.142 0.362 0.900- 356 1.08 127 1.41 129 1.42 129 0.215 0.338 0.889- 126 1.40 128 1.42 130 1.61 130 0.290 0.382 0.899- 137 1.57 138 1.61 129 1.61 131 1.61 131 0.361 0.334 0.917- 134 1.40 132 1.42 130 1.61 132 0.432 0.361 0.930- 358 1.09 131 1.42 133 1.42 133 0.494 0.315 0.939- 357 1.09 136 1.41 132 1.42 134 0.356 0.258 0.928- 359 1.08 135 1.38 131 1.40 135 0.415 0.213 0.938- 360 1.08 134 1.38 136 1.40 136 0.486 0.238 0.938- 135 1.40 133 1.41 490 1.44 137 0.294 0.422 0.823- 511 1.35 510 1.36 512 1.37 130 1.57 138 0.288 0.448 0.958- 508 1.36 507 1.36 509 1.37 130 1.61 139 0.647 0.108 0.921- 140 1.39 142 1.40 146 1.52 140 0.590 0.067 0.949- 141 1.38 139 1.39 145 1.45 141 0.597 0.994 0.967- 361 1.07 144 1.37 140 1.38 142 0.717 0.077 0.922- 362 1.09 139 1.40 143 1.44 143 0.724 0.000 0.938- 467 1.37 144 1.39 142 1.44 144 0.661 0.959 0.951- 363 1.08 141 1.37 143 1.39 145 0.529 0.113 0.967- 465 1.23 490 1.42 140 1.45 146 0.618 0.185 0.912- 466 1.22 490 1.45 139 1.52 147 0.805 0.898 0.975- 150 1.40 148 1.40 467 1.43 148 0.759 0.858 0.022- 365 1.08 149 1.40 147 1.40 149 0.784 0.794 0.054- 364 1.09 148 1.40 152 1.40 150 0.876 0.873 0.964- 366 1.09 151 1.39 147 1.40 151 0.900 0.809 0.998- 367 1.09 150 1.39 152 1.40 152 0.855 0.767 0.043- 151 1.40 149 1.40 153 1.54 153 0.883 0.697 0.080- 167 1.52 154 1.52 166 1.53 152 1.54 154 0.920 0.648 0.024- 157 1.39 155 1.40 153 1.52 155 0.994 0.628 0.026- 369 1.09 156 1.39 154 1.40 156 0.022 0.576 0.979- 368 1.09 159 1.38 155 1.39 157 0.875 0.616 0.972- 370 1.09 158 1.37 154 1.39 158 0.902 0.563 0.926- 371 1.08 157 1.37 159 1.39 159 0.974 0.541 0.932- 156 1.38 158 1.39 468 1.40 160 0.946 0.446 0.855- 468 1.38 163 1.39 161 1.41 161 0.890 0.417 0.898- 373 1.09 162 1.38 160 1.41 162 0.829 0.386 0.866- 372 1.09 165 1.38 161 1.38 163 0.947 0.442 0.779- 374 1.09 164 1.38 160 1.39 164 0.886 0.411 0.748- 163 1.38 165 1.39 168 1.48 165 0.829 0.385 0.791- 162 1.38 164 1.39 169 1.45 166 0.821 0.654 0.115- 376 1.09 375 1.09 377 1.10 153 1.53 167 0.941 0.712 0.138- 380 1.08 378 1.09 379 1.10 153 1.52 168 0.869 0.394 0.671- 470 1.22 489 1.44 164 1.48 169 0.776 0.348 0.745- 469 1.22 489 1.42 165 1.45 170 0.783 0.301 0.619- 173 1.39 171 1.40 489 1.41 171 0.809 0.304 0.547- 382 1.09 172 1.38 170 1.40 172 0.801 0.243 0.503- 381 1.08 171 1.38 175 1.40 173 0.745 0.239 0.642- 383 1.08 174 1.37 170 1.39 174 0.738 0.179 0.598- 384 1.08 173 1.37 175 1.38 175 0.767 0.179 0.528- 174 1.38 172 1.40 176 1.51 176 0.751 0.117 0.477- 175 1.51 177 1.51 184 1.53 183 1.59 177 0.816 0.075 0.448- 180 1.39 178 1.40 176 1.51 178 0.866 0.043 0.496- 386 1.09 179 1.39 177 1.40 179 0.919 0.995 0.471- 385 1.09 178 1.39 182 1.40 180 0.825 0.065 0.373- 387 1.08 181 1.37 177 1.39 181 0.879 0.019 0.348- 388 1.08 180 1.37 182 1.39 182 0.923 0.981 0.396- 492 1.39 181 1.39 179 1.40 183 0.700 0.056 0.513- 516 1.34 517 1.37 518 1.37 176 1.59 184 0.710 0.155 0.415- 515 1.34 514 1.35 513 1.37 176 1.53 185 0.018 0.814 0.349- 188 1.37 186 1.39 192 1.47 186 0.006 0.844 0.280- 187 1.38 185 1.39 191 1.45 187 0.029 0.812 0.216- 389 1.09 186 1.38 190 1.39 188 0.061 0.753 0.358- 390 1.09 185 1.37 189 1.39 189 0.091 0.725 0.294- 473 1.39 188 1.39 190 1.40 190 0.070 0.748 0.224- 391 1.09 187 1.39 189 1.40 191 0.979 0.918 0.289- 471 1.22 492 1.45 186 1.45 192 0.993 0.865 0.405- 472 1.23 492 1.40 185 1.47 193 0.141 0.615 0.270- 194 1.38 473 1.39 196 1.39 194 0.101 0.568 0.314- 393 1.09 195 1.37 193 1.38 195 0.059 0.516 0.280- 392 1.08 194 1.37 198 1.40 196 0.152 0.605 0.196- 394 1.09 193 1.39 197 1.39 197 0.111 0.551 0.163- 395 1.09 196 1.39 198 1.40 198 0.060 0.510 0.203- 197 1.40 195 1.40 199 1.52 199 0.013 0.452 0.167- 198 1.52 213 1.53 212 1.53 200 1.54 200 0.931 0.471 0.159- 201 1.40 203 1.40 199 1.54 201 0.886 0.478 0.219- 397 1.09 202 1.39 200 1.40 202 0.810 0.486 0.212- 396 1.08 201 1.39 205 1.41 203 0.897 0.471 0.090- 398 1.08 204 1.39 200 1.40 204 0.822 0.482 0.082- 399 1.09 205 1.39 203 1.39 205 0.778 0.493 0.143- 204 1.39 202 1.41 474 1.42 206 0.676 0.574 0.163- 474 1.39 207 1.40 209 1.41 207 0.688 0.580 0.238- 401 1.07 208 1.37 206 1.40 208 0.676 0.644 0.275- 400 1.08 207 1.37 211 1.37 209 0.639 0.629 0.124- 402 1.09 210 1.41 206 1.41 210 0.622 0.693 0.162- 211 1.39 209 1.41 214 1.52 211 0.646 0.700 0.235- 208 1.37 210 1.39 215 1.44 212 0.016 0.386 0.217- 404 1.08 405 1.10 403 1.10 199 1.53 213 0.046 0.437 0.092- 407 1.09 406 1.09 408 1.09 199 1.53 214 0.584 0.764 0.145- 476 1.23 491 1.46 210 1.52 215 0.632 0.772 0.263- 475 1.23 491 1.41 211 1.44 216 0.558 0.877 0.229- 217 1.36 491 1.42 219 1.44 217 0.552 0.897 0.301- 410 1.09 216 1.36 218 1.48 218 0.534 0.973 0.320- 409 1.10 217 1.48 524 1.48 221 1.49 219 0.534 0.929 0.174- 411 1.09 220 1.37 216 1.44 220 0.502 0.994 0.192- 412 1.08 219 1.37 221 1.45 221 0.494 0.019 0.267- 222 1.39 220 1.45 218 1.49 222 0.458 0.081 0.291- 221 1.39 223 1.47 230 1.49 223 0.455 0.118 0.362- 226 1.40 224 1.42 222 1.47 224 0.397 0.167 0.382- 414 1.08 225 1.39 223 1.42 225 0.402 0.214 0.441- 413 1.10 224 1.39 228 1.39 226 0.515 0.116 0.410- 415 1.08 227 1.37 223 1.40 227 0.517 0.159 0.471- 416 1.08 226 1.37 228 1.40 228 0.463 0.211 0.486- 225 1.39 494 1.40 227 1.40 229 0.500 0.270 0.202- 523 1.34 522 1.34 230 0.408 0.118 0.239- 521 1.35 520 1.37 519 1.38 222 1.49 231 0.458 0.285 0.672- 234 1.39 232 1.39 238 1.49 232 0.530 0.260 0.661- 233 1.38 231 1.39 237 1.44 233 0.585 0.270 0.711- 417 1.08 232 1.38 236 1.38 234 0.443 0.328 0.732- 418 1.08 231 1.39 235 1.40 235 0.503 0.349 0.775- 479 1.38 236 1.39 234 1.40 236 0.571 0.316 0.769- 419 1.09 233 1.38 235 1.39 237 0.541 0.252 0.584- 477 1.22 494 1.43 232 1.44 238 0.419 0.280 0.601- 478 1.22 494 1.42 231 1.49 239 0.507 0.476 0.778- 242 1.39 240 1.39 479 1.40 240 0.484 0.479 0.705- 421 1.08 241 1.38 239 1.39 241 0.484 0.546 0.670- 420 1.09 240 1.38 244 1.39 242 0.532 0.538 0.814- 422 1.09 239 1.39 243 1.39 243 0.531 0.604 0.777- 423 1.09 242 1.39 244 1.40 244 0.507 0.609 0.705- 241 1.39 243 1.40 245 1.52 245 0.506 0.678 0.659- 259 1.51 244 1.52 246 1.53 258 1.54 246 0.434 0.684 0.617- 247 1.40 249 1.41 245 1.53 247 0.432 0.715 0.547- 425 1.09 248 1.39 246 1.40 248 0.367 0.721 0.509- 424 1.09 251 1.39 247 1.39 249 0.368 0.662 0.648- 426 1.09 250 1.39 246 1.41 250 0.302 0.667 0.610- 427 1.09 251 1.39 249 1.39 251 0.303 0.696 0.540- 248 1.39 250 1.39 480 1.41 252 0.209 0.772 0.516- 480 1.38 255 1.40 253 1.40 253 0.236 0.832 0.477- 429 1.08 254 1.39 252 1.40 254 0.217 0.903 0.496- 428 1.09 257 1.38 253 1.39 255 0.158 0.780 0.572- 430 1.09 256 1.38 252 1.40 256 0.139 0.851 0.588- 255 1.38 257 1.40 260 1.46 257 0.170 0.912 0.554- 254 1.38 256 1.40 261 1.46 258 0.574 0.677 0.610- 431 1.10 433 1.10 432 1.10 245 1.54 259 0.509 0.744 0.708- 435 1.09 434 1.10 436 1.10 245 1.51 260 0.087 0.875 0.644- 482 1.22 493 1.45 256 1.46 261 0.144 0.978 0.591- 481 1.23 493 1.43 257 1.46 262 0.076 0.994 0.707- 493 1.38 265 1.40 263 1.41 263 0.129 0.041 0.738- 438 1.08 264 1.37 262 1.41 264 0.115 0.073 0.804- 437 1.08 263 1.37 267 1.42 265 0.013 0.977 0.745- 439 1.10 266 1.37 262 1.40 266 0.998 0.015 0.808- 440 1.07 265 1.37 267 1.42 267 0.043 0.073 0.833- 264 1.42 266 1.42 123 1.43 268 0.006 0.081 0.057- 528 1.41 269 1.54 275 1.57 276 1.58 269 0.954 0.141 0.028- 270 1.40 272 1.40 268 1.54 270 0.886 0.140 0.062- 442 1.08 271 1.39 269 1.40 271 0.834 0.195 0.050- 441 1.08 270 1.39 274 1.39 272 0.968 0.200 0.981- 443 1.08 273 1.40 269 1.40 273 0.914 0.252 0.966- 444 1.10 274 1.39 272 1.40 274 0.848 0.251 0.001- 446 1.10 273 1.39 271 1.39 275 0.983 0.002 0.032- 463 1.26 529 1.45 530 1.48 268 1.57 276 0.090 0.088 0.038- 525 1.35 526 1.36 527 1.36 268 1.58 277 0.885 0.333 0.402- 3 1.09 278 0.960 0.117 0.250- 4 1.09 279 0.868 0.335 0.265- 6 1.09 280 0.176 0.200 0.234- 11 1.09 281 0.051 0.198 0.269- 10 1.08 282 0.987 0.297 0.069- 12 1.08 283 0.116 0.307 0.034- 13 1.08 284 0.362 0.029 0.110- 18 1.08 285 0.309 0.142 0.163- 17 1.07 286 0.214 0.191 0.958- 19 1.08 287 0.246 0.071 0.913- 20 1.08 288 0.268 0.724 0.013- 24 1.09 289 0.349 0.832 0.025- 23 1.09 290 0.181 0.969 0.929- 25 1.08 291 0.277 0.322 0.187- 28 1.10 292 0.344 0.260 0.152- 28 1.10 293 0.278 0.229 0.216- 28 1.09 294 0.222 0.302 0.999- 29 1.09 295 0.309 0.315 0.040- 29 1.09 296 0.231 0.363 0.074- 29 1.10 297 0.856 0.818 0.796- 34 1.08 298 0.973 0.855 0.836- 33 1.08 299 0.047 0.632 0.833- 35 1.09 300 0.927 0.594 0.790- 36 1.09 301 0.760 0.848 0.584- 41 1.09 302 0.771 0.820 0.712- 40 1.08 303 0.794 0.590 0.658- 42 1.08 304 0.784 0.620 0.531- 43 1.09 305 0.846 0.679 0.266- 49 1.09 306 0.781 0.934 0.345- 50 1.08 307 0.834 0.782 0.175- 52 1.07 308 0.745 0.083 0.039- 57 1.08 309 0.807 0.968 0.070- 56 1.08 310 0.741 0.994 0.292- 58 1.08 311 0.691 0.107 0.264- 59 1.08 312 0.611 0.265 0.365- 64 1.07 313 0.604 0.172 0.272- 63 1.09 314 0.710 0.318 0.119- 65 1.09 315 0.699 0.415 0.210- 66 1.08 316 0.409 0.393 0.363- 70 1.09 317 0.529 0.331 0.360- 69 1.08 318 0.642 0.537 0.378- 71 1.09 319 0.593 0.080 0.100- 74 1.10 320 0.540 0.159 0.119- 74 1.09 321 0.581 0.106 0.191- 74 1.07 322 0.703 0.244 0.045- 75 1.08 323 0.607 0.229 0.050- 75 1.09 324 0.664 0.160 0.020- 75 1.08 325 0.429 0.864 0.274- 80 1.08 326 0.492 0.760 0.321- 79 1.08 327 0.288 0.643 0.335- 81 1.09 328 0.228 0.748 0.296- 82 1.07 329 0.173 0.088 0.377- 87 1.09 330 0.168 0.993 0.286- 86 1.09 331 0.375 0.909 0.363- 88 1.09 332 0.383 0.008 0.449- 89 1.09 333 0.156 0.264 0.589- 95 1.09 334 0.362 0.104 0.676- 96 1.08 335 0.174 0.240 0.721- 98 1.08 336 0.480 0.069 0.859- 103 1.08 337 0.390 0.164 0.822- 102 1.09 338 0.238 0.991 0.772- 104 1.08 339 0.333 0.901 0.789- 105 1.09 340 0.609 0.114 0.703- 110 1.09 341 0.499 0.052 0.737- 109 1.08 342 0.623 0.871 0.817- 111 1.09 343 0.733 0.926 0.770- 112 1.09 344 0.894 0.037 0.916- 116 1.09 345 0.795 0.998 0.829- 115 1.08 346 0.827 0.193 0.702- 117 1.09 347 0.415 0.829 0.824- 120 1.10 348 0.508 0.819 0.806- 120 1.09 349 0.449 0.858 0.739- 120 1.09 350 0.467 0.961 0.946- 121 1.09 351 0.520 0.878 0.934- 121 1.10 352 0.424 0.879 0.921- 121 1.10 353 0.269 0.245 0.838- 126 1.09 354 0.166 0.177 0.813- 125 1.08 355 0.027 0.347 0.893- 127 1.08 356 0.132 0.415 0.924- 128 1.08 357 0.548 0.340 0.943- 133 1.09 358 0.443 0.419 0.932- 132 1.09 359 0.304 0.230 0.932- 134 1.08 360 0.403 0.155 0.946- 135 1.08 361 0.553 0.966 0.992- 141 1.07 362 0.765 0.111 0.915- 142 1.09 363 0.665 0.900 0.953- 144 1.08 364 0.746 0.766 0.090- 149 1.09 365 0.707 0.878 0.040- 148 1.08 366 0.916 0.907 0.936- 150 1.09 367 0.956 0.791 0.988- 151 1.09 368 0.080 0.562 0.978- 156 1.09 369 0.032 0.651 0.065- 155 1.09 370 0.818 0.632 0.968- 157 1.09 371 0.865 0.539 0.887- 158 1.08 372 0.784 0.363 0.897- 162 1.09 373 0.893 0.421 0.957- 161 1.09 374 0.994 0.461 0.747- 163 1.09 375 0.793 0.683 0.159- 166 1.09 376 0.843 0.604 0.137- 166 1.09 377 0.778 0.639 0.075- 166 1.10 378 0.990 0.732 0.112- 167 1.09 379 0.954 0.661 0.168- 167 1.10 380 0.925 0.752 0.179- 167 1.08 381 0.820 0.247 0.448- 172 1.08 382 0.840 0.351 0.527- 171 1.09 383 0.727 0.234 0.698- 173 1.08 384 0.711 0.132 0.620- 174 1.08 385 0.956 0.968 0.509- 179 1.09 386 0.861 0.055 0.554- 178 1.09 387 0.793 0.092 0.332- 180 1.08 388 0.886 0.012 0.289- 181 1.08 389 0.018 0.838 0.164- 187 1.09 390 0.078 0.734 0.411- 188 1.09 391 0.092 0.721 0.176- 190 1.09 392 0.024 0.483 0.314- 195 1.08 393 0.099 0.578 0.373- 194 1.09 394 0.187 0.641 0.164- 196 1.09 395 0.116 0.543 0.104- 197 1.09 396 0.780 0.485 0.263- 202 1.08 397 0.907 0.475 0.275- 201 1.09 398 0.930 0.466 0.042- 203 1.08 399 0.798 0.487 0.027- 204 1.09 400 0.689 0.651 0.332- 208 1.08 401 0.710 0.534 0.268- 207 1.07 402 0.627 0.622 0.066- 209 1.09 403 0.072 0.363 0.220- 212 1.10 404 0.978 0.345 0.198- 212 1.08 405 0.999 0.400 0.273- 212 1.10 406 0.044 0.485 0.057- 213 1.09 407 0.018 0.394 0.062- 213 1.09 408 0.103 0.420 0.098- 213 1.09 409 0.509 0.975 0.375- 218 1.10 410 0.566 0.861 0.346- 217 1.09 411 0.534 0.911 0.118- 219 1.09 412 0.482 0.026 0.147- 220 1.08 413 0.355 0.249 0.456- 225 1.10 414 0.345 0.167 0.355- 224 1.08 415 0.561 0.082 0.396- 226 1.08 416 0.563 0.151 0.507- 227 1.08 417 0.640 0.253 0.697- 233 1.08 418 0.390 0.354 0.738- 234 1.08 419 0.616 0.335 0.804- 236 1.09 420 0.462 0.548 0.615- 241 1.09 421 0.464 0.432 0.676- 240 1.08 422 0.553 0.533 0.870- 242 1.09 423 0.551 0.652 0.806- 243 1.09 424 0.366 0.746 0.455- 248 1.09 425 0.482 0.735 0.522- 247 1.09 426 0.367 0.639 0.704- 249 1.09 427 0.251 0.648 0.634- 250 1.09 428 0.240 0.951 0.468- 254 1.09 429 0.273 0.823 0.432- 253 1.08 430 0.135 0.735 0.604- 255 1.09 431 0.622 0.666 0.645- 258 1.10 432 0.583 0.730 0.583- 258 1.10 433 0.571 0.633 0.569- 258 1.10 434 0.463 0.741 0.746- 259 1.10 435 0.506 0.794 0.677- 259 1.09 436 0.560 0.746 0.740- 259 1.10 437 0.159 0.095 0.836- 264 1.08 438 0.181 0.045 0.712- 263 1.08 439 0.978 0.931 0.728- 265 1.10 440 0.950 0.001 0.839- 266 1.07 441 0.787 0.195 0.086- 271 1.08 442 0.875 0.100 0.104- 270 1.08 443 0.022 0.213 0.962- 272 1.08 444 0.930 0.299 0.932- 273 1.10 445 0.065 0.151 0.498- 484 1.02 446 0.807 0.295 0.994- 274 1.10 447 0.982 0.269 0.519- 7 1.25 448 0.051 0.074 0.373- 8 1.23 449 0.933 0.238 0.178- 5 1.39 9 1.41 450 0.320 0.965 0.994- 22 1.38 21 1.41 451 0.140 0.664 0.924- 31 1.22 452 0.080 0.895 0.842- 30 1.22 453 0.813 0.639 0.423- 53 1.22 454 0.740 0.876 0.479- 54 1.22 455 0.819 0.908 0.192- 51 1.36 55 1.38 456 0.659 0.402 0.348- 68 1.37 67 1.41 457 0.334 0.539 0.345- 77 1.22 458 0.550 0.670 0.378- 76 1.23 459 0.193 0.195 0.437- 99 1.23 460 0.394 0.074 0.533- 100 1.23 461 0.260 0.139 0.776- 97 1.38 101 1.40 462 0.742 0.074 0.720- 114 1.39 113 1.42 463 0.985 0.991 0.964- 275 1.26 464 0.967 0.287 0.749- 122 1.22 465 0.476 0.095 0.004- 145 1.23 466 0.650 0.240 0.892- 146 1.22 467 0.791 0.968 0.943- 143 1.37 147 1.43 468 0.002 0.484 0.889- 160 1.38 159 1.40 469 0.722 0.315 0.767- 169 1.22 470 0.905 0.408 0.616- 168 1.22 471 0.970 0.964 0.242- 191 1.22 472 0.995 0.857 0.471- 192 1.23 473 0.153 0.682 0.304- 193 1.39 189 1.39 474 0.705 0.514 0.127- 206 1.39 205 1.42 475 0.652 0.795 0.322- 215 1.23 476 0.552 0.782 0.088- 214 1.23 477 0.599 0.255 0.551- 237 1.22 478 0.357 0.301 0.586- 238 1.22 479 0.503 0.411 0.818- 235 1.38 239 1.40 480 0.236 0.703 0.502- 252 1.38 251 1.41 481 0.160 0.042 0.584- 261 1.23 482 0.046 0.838 0.682- 260 1.22 483 0.083 0.772 0.880- 30 1.42 32 1.43 31 1.44 484 0.023 0.160 0.464- 445 1.02 8 1.39 7 1.41 485 0.432 0.625 0.354- 76 1.41 78 1.41 77 1.45 486 0.775 0.752 0.474- 44 1.40 54 1.42 53 1.43 487 0.021 0.208 0.833- 123 1.41 124 1.45 122 1.46 488 0.285 0.111 0.471- 90 1.40 100 1.41 99 1.44 489 0.802 0.353 0.672- 170 1.41 169 1.42 168 1.44 490 0.543 0.184 0.937- 145 1.42 136 1.44 146 1.45 491 0.590 0.809 0.210- 215 1.41 216 1.42 214 1.46 492 0.969 0.927 0.367- 182 1.39 192 1.40 191 1.45 493 0.094 0.953 0.646- 262 1.38 261 1.43 260 1.45 494 0.471 0.251 0.551- 228 1.40 238 1.42 237 1.43 495 0.670 0.718 0.809- 46 1.37 496 0.748 0.719 0.900- 46 1.35 497 0.747 0.807 0.821- 46 1.37 498 0.814 0.553 0.768- 45 1.37 499 0.751 0.588 0.863- 45 1.37 500 0.702 0.592 0.755- 45 1.36 501 0.152 0.909 0.206- 92 1.35 502 0.201 0.803 0.187- 92 1.37 503 0.166 0.839 0.300- 92 1.37 504 0.317 0.871 0.133- 91 1.35 505 0.259 0.972 0.161- 91 1.35 506 0.371 0.952 0.199- 91 1.35 507 0.220 0.462 0.984- 138 1.36 508 0.332 0.436 0.016- 138 1.36 509 0.312 0.513 0.929- 138 1.37 510 0.243 0.475 0.818- 137 1.36 511 0.360 0.453 0.810- 137 1.35 512 0.281 0.375 0.766- 137 1.37 513 0.755 0.195 0.371- 184 1.37 514 0.673 0.109 0.372- 184 1.35 515 0.662 0.203 0.443- 184 1.34 516 0.681 0.004 0.464- 183 1.34 517 0.735 0.022 0.569- 183 1.37 518 0.636 0.082 0.541- 183 1.37 519 0.341 0.084 0.247- 230 1.38 520 0.394 0.190 0.251- 230 1.37 521 0.429 0.116 0.168- 230 1.35 522 0.514 0.303 0.138- 229 1.34 523 0.466 0.321 0.241- 229 1.34 524 0.605 0.009 0.329- 218 1.48 525 0.103 0.149 0.998- 276 1.35 526 0.131 0.089 0.099- 276 1.36 527 0.116 0.032 0.997- 276 1.36 528 0.002 0.085 0.133- 268 1.41 529 0.912 0.991 0.064- 275 1.45 530 0.025 0.950 0.077- 275 1.48 LATTYP: Found a simple cubic cell. ALAT = 18.3072193500 Lattice vectors: A1 = ( 18.3072193500, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 18.3072193500, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3072193500) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 6135.7429 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 position of ions in fractional coordinates (direct lattice) 0.958288860 0.168086660 0.356927900 0.940631810 0.229390710 0.398137110 0.901218000 0.287015710 0.367875150 0.941330090 0.163012050 0.283367940 0.916220220 0.227160580 0.251299230 0.890094520 0.286416660 0.292562520 0.980704140 0.224425520 0.467800610 0.014480170 0.125431630 0.396445370 0.008553260 0.237337250 0.165653090 0.062704320 0.215167570 0.214497120 0.135805470 0.219295380 0.194665570 0.029393370 0.271143070 0.101082000 0.102348280 0.277087850 0.082895340 0.157636590 0.247910350 0.127525040 0.236767530 0.249223900 0.103584640 0.257972120 0.176626840 0.066561490 0.298100310 0.127166490 0.106838120 0.323640280 0.061721180 0.079229400 0.243134020 0.155015460 0.994830300 0.260929260 0.085721920 0.968199440 0.298998100 0.036749230 0.012453010 0.271614690 0.909157780 0.980628110 0.295144410 0.837955510 0.000147060 0.251047380 0.776434230 0.992271680 0.203621650 0.917627600 0.946893810 0.164268230 0.854350370 0.933558160 0.184856780 0.784913730 0.955854490 0.286601460 0.265604250 0.169282140 0.249936790 0.311416450 0.050964000 0.103362260 0.846833850 0.882018550 0.135202850 0.730431090 0.921763010 0.018697700 0.746677730 0.843627950 0.963621280 0.797513680 0.828035150 0.895263310 0.775352480 0.805340100 0.004812070 0.673701720 0.825253570 0.934864030 0.652060650 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0.411059950 0.817910500 0.236004760 0.702967020 0.502007590 0.160302000 0.042488280 0.583508870 0.046377730 0.837989450 0.681718940 0.082973430 0.771850880 0.879762110 0.022758500 0.160250860 0.463524540 0.431570330 0.624943550 0.353552680 0.775009740 0.752478710 0.473704350 0.020793910 0.208046160 0.833393580 0.285285360 0.110911260 0.471122790 0.801701230 0.353402540 0.672129960 0.542864000 0.183533530 0.937043020 0.590292910 0.809105320 0.210077110 0.968780480 0.927493640 0.366912070 0.093886440 0.953263370 0.645560240 0.470803140 0.251481300 0.550774140 0.669983310 0.717862770 0.808969210 0.748488920 0.719380630 0.899524130 0.746922690 0.806886330 0.820969260 0.814273710 0.553215440 0.767863170 0.751286320 0.588312940 0.862721550 0.702394220 0.591820440 0.754867960 0.152475610 0.909380780 0.206343800 0.200908270 0.803486660 0.187269340 0.165999080 0.839354750 0.300207420 0.316812080 0.870765610 0.133132060 0.259135540 0.971515750 0.161407730 0.371235510 0.952001690 0.199041580 0.219653910 0.461702320 0.983823800 0.331533650 0.436449740 0.016160450 0.312416190 0.512590620 0.929234440 0.242525860 0.474799650 0.817916950 0.359864950 0.452958470 0.810204100 0.281195430 0.375103340 0.766083970 0.754955670 0.195061210 0.370541670 0.672953530 0.108900370 0.371746020 0.661536440 0.203190860 0.443191490 0.681182900 0.004314500 0.463997450 0.735016760 0.021735610 0.569042590 0.636296780 0.081545620 0.541262640 0.341277900 0.083844820 0.246951500 0.393992950 0.190231270 0.251211860 0.429117890 0.116231200 0.168248750 0.513607830 0.303146260 0.138085080 0.466010630 0.321498550 0.241338740 0.605463470 0.008616720 0.329243970 0.102714710 0.148560810 0.997552870 0.131091670 0.089420270 0.098942650 0.116327320 0.032137460 0.996895120 0.001596860 0.085160230 0.133405570 0.911642260 0.990827180 0.063968200 0.025409680 0.949989030 0.076715730 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 483 483 484 484 485 485 486 486 487 487 488 488 489 489 490 490 491 491 492 492 493 493 494 494 495 495 496 496 497 497 498 498 499 499 500 500 501 501 502 502 503 503 504 504 505 505 506 506 507 507 508 508 509 509 510 510 511 511 512 512 513 513 514 514 515 515 516 516 517 517 518 518 519 519 520 520 521 521 522 522 523 523 524 524 525 525 526 526 527 527 528 528 529 529 530 530 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.054623260 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 1.000000000 Length of vectors 0.054623260 0.054623260 0.054623260 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1168 number of dos NEDOS = 301 number of ions NIONS = 530 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 5824 max aug-charges IRDMAX= 3853 dimension x,y,z NGX = 120 NGY = 120 NGZ = 120 dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240 support grid NGXF= 240 NGYF= 240 NGZF= 240 ions per type = 276 170 36 12 36 NGX,Y,Z is equivalent to a cutoff of 10.90, 10.90, 10.90 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.79, 21.79, 21.79 a.u. SYSTEM = Optical_BPADA6FPDA_6_geofrom1019 POSCAR = Optical_BPADA6FPDA_6_geofrom1019 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 29.85 29.85 29.85*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 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= -0.766E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 16.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1802.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.21E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.12 Fermi-wavevector in a.u.,A,eV,Ry = 1.088188 2.056378 16.111389 1.184154 Thomas-Fermi vector in A = 2.224364 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = 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 = T 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 267 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.95828886 0.16808666 0.35692790 0.94063181 0.22939071 0.39813711 0.90121800 0.28701571 0.36787515 0.94133009 0.16301205 0.28336794 0.91622022 0.22716058 0.25129923 0.89009452 0.28641666 0.29256252 0.98070414 0.22442552 0.46780061 0.01448017 0.12543163 0.39644537 0.00855326 0.23733725 0.16565309 0.06270432 0.21516757 0.21449712 0.13580547 0.21929538 0.19466557 0.02939337 0.27114307 0.10108200 0.10234828 0.27708785 0.08289534 0.15763659 0.24791035 0.12752504 0.23676753 0.24922390 0.10358464 0.25797212 0.17662684 0.06656149 0.29810031 0.12716649 0.10683812 0.32364028 0.06172118 0.07922940 0.24313402 0.15501546 0.99483030 0.26092926 0.08572192 0.96819944 0.29899810 0.03674923 0.01245301 0.27161469 0.90915778 0.98062811 0.29514441 0.83795551 0.00014706 0.25104738 0.77643423 0.99227168 0.20362165 0.91762760 0.94689381 0.16426823 0.85435037 0.93355816 0.18485678 0.78491373 0.95585449 0.28660146 0.26560425 0.16928214 0.24993679 0.31141645 0.05096400 0.10336226 0.84683385 0.88201855 0.13520285 0.73043109 0.92176301 0.01869770 0.74667773 0.84362795 0.96362128 0.79751368 0.82803515 0.89526331 0.77535248 0.80534010 0.00481207 0.67370172 0.82525357 0.93486403 0.65206065 0.80183321 0.87622532 0.70160843 0.79700053 0.79437146 0.68522071 0.77827523 0.78360582 0.70254052 0.69738933 0.77407449 0.77443267 0.67380330 0.76847728 0.79181041 0.60056353 0.78684743 0.64750749 0.64448888 0.78081289 0.66339796 0.57095743 0.77294782 0.73588404 0.54832476 0.76573614 0.60476486 0.79123611 0.74093771 0.73254975 0.82715779 0.79291471 0.82288958 0.37135154 0.81235090 0.75165384 0.35377724 0.83051593 0.73433257 0.28259558 0.79390299 0.88071555 0.32330243 0.81184292 0.86317136 0.25101264 0.82615067 0.79051480 0.23237423 0.80209464 0.70506276 0.41782231 0.76635266 0.82459286 0.44655024 0.78158579 0.97287339 0.18208255 0.77987586 0.99966309 0.11140492 0.74561652 0.06542288 0.09526971 0.74733732 0.01261057 0.23640165 0.71731294 0.07991730 0.21945589 0.71398586 0.10868553 0.14883161 0.65998839 0.17101652 0.13303095 0.66240826 0.23333169 0.18945691 0.63003550 0.22350144 0.25785270 0.63077114 0.27768037 0.31115627 0.68951403 0.30333351 0.17310676 0.68491836 0.35934452 0.22416424 0.65785522 0.34597938 0.29421215 0.59181370 0.43112704 0.36531584 0.52682136 0.39036442 0.36610182 0.45900217 0.42499386 0.36761929 0.59121440 0.50670355 0.37665186 0.52326554 0.54016327 0.37638216 0.45817343 0.50110060 0.36942820 0.58712111 0.12726403 0.13630495 0.66032565 0.20447966 0.05783380 0.50658085 0.61914094 0.37091389 0.39846680 0.55308757 0.35552682 0.39674597 0.68981812 0.33008478 0.43381721 0.75512702 0.31274534 0.39668169 0.81641377 0.28625922 0.32098046 0.69060356 0.32236901 0.28582225 0.75287765 0.29815184 0.32083726 0.81729363 0.27877532 0.27573080 0.88482034 0.25626843 0.27265128 0.94361256 0.31515502 0.21622167 0.99495181 0.32065406 0.21951144 0.05113296 0.37163105 0.33150647 0.94936426 0.36287461 0.33693327 0.00588071 0.41220372 0.28095674 0.05785501 0.41655593 0.30585091 0.92023487 0.18701396 0.19837960 0.86006559 0.23627540 0.30328548 0.15070939 0.58682757 0.24482497 0.19046941 0.56031143 0.20031315 0.22926188 0.60795594 0.31806897 0.13956135 0.65920460 0.26456213 0.16658422 0.70593378 0.21050309 0.21594920 0.68205085 0.23513658 0.17009927 0.48313821 0.33586219 0.10742601 0.52923225 0.31018335 0.08358052 0.79236958 0.37756860 0.10641908 0.81730263 0.42790352 0.05350637 0.83522564 0.29243429 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3.35998859 17.15465211 10.80662178 14.81246857 3.84592773 17.73567675 16.97982951 6.71713975 1.71879965 17.45160161 11.81841292 8.61909635 4.60392332 10.08314299 12.26553142 13.14207119 14.80997677 13.70275084 13.16985899 16.46778556 13.67407752 14.77184503 15.02966432 14.90708742 10.12783641 14.05743948 13.75396345 10.77037404 15.79403265 12.85888506 10.83458661 13.81953332 2.79140444 16.64823341 3.77758121 3.67807177 14.70960653 3.42838088 3.03898157 15.36625152 5.49596309 5.79994824 15.94129702 2.43727782 4.74405117 17.78575194 2.95492672 6.79628991 17.42850376 3.64389786 4.02125231 8.45248565 18.01107811 6.06945925 7.99018113 0.29585290 5.71947172 9.38410892 17.01169872 4.43997412 8.69226134 14.97378501 6.58812658 8.29241007 14.83258418 5.14790642 6.86709912 14.02486728 13.82113905 3.57102836 6.78358763 12.31990789 1.99366296 6.80563593 12.11089272 3.71985964 8.11360382 12.47056477 0.07898650 8.49450309 13.45611305 0.39791858 10.41758751 11.64882472 1.49287355 9.90901388 6.24784937 1.53496551 4.52099528 7.21291536 3.48260559 4.59899062 7.85595534 2.12787007 3.08016677 9.40273120 5.54976508 2.52795385 8.53135882 5.88574448 4.41824125 11.08435255 0.15774818 6.02754158 1.88042073 2.71973534 18.26241920 2.39992396 1.63703650 1.81136480 2.12962976 0.58834753 18.25037763 0.02923407 1.55904701 2.44228503 16.68963482 18.13929052 1.17107987 0.46518059 17.39165755 1.40445170 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 111539 maximum and minimum number of plane-waves per node : 111539 111539 maximum number of plane-waves: 111539 maximum index in each direction: IXMAX= 29 IYMAX= 29 IZMAX= 29 IXMIN= -29 IYMIN= -29 IZMIN= -29 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 120 NGY is ok and might be reduce to 120 NGZ is ok and might be reduce to 120 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 1214860. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 173202. kBytes fftplans : 123807. kBytes grid : 347673. kBytes one-center: 1628. kBytes wavefun : 538550. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 59 NGY = 59 NGZ = 59 (NGX =240 NGY =240 NGZ =240) gives a total of 205379 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1802.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 5621 Maximum index for augmentation-charges 906 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.097 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.1042545E+05 (-0.7626077E+05) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -87533.18838221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6630.58785004 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = 0.03335094 eigenvalues EBANDS = -6612.77141155 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10425.44721979 eV energy without entropy = 10425.41386885 energy(sigma->0) = 10425.43610281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1299752E+05 (-0.1250866E+05) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -87533.18838221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6630.58785004 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = 0.01159702 eigenvalues EBANDS = -19610.26915681 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2572.07227940 eV energy without entropy = -2572.08387641 energy(sigma->0) = -2572.07614507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.1241819E+04 (-0.1228419E+04) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -87533.18838221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6630.58785004 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = 0.01174421 eigenvalues EBANDS = -20852.08808592 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3813.89106132 eV energy without entropy = -3813.90280553 energy(sigma->0) = -3813.89497605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3254405E+02 (-0.3240451E+02) number of electron 1802.0000000 magnetization augmentation part 1802.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -87533.18838221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6630.58785004 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = 0.01189585 eigenvalues EBANDS = -20884.63228651 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3846.43511027 eV energy without entropy = -3846.44700612 energy(sigma->0) = -3846.43907555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2920 total energy-change (2. order) :-0.1077690E+01 (-0.1076050E+01) number of electron 1802.0000123 magnetization augmentation part 108.8413158 magnetization Broyden mixing: rms(total) = 0.98746E+01 rms(broyden)= 0.98615E+01 rms(prec ) = 0.10778E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -87533.18838221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6630.58785004 PAW double counting = 64661.32459242 -65082.69063075 entropy T*S EENTRO = 0.01190072 eigenvalues EBANDS = -20885.70998164 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3847.51280052 eV energy without entropy = -3847.52470124 energy(sigma->0) = -3847.51676743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.2380649E+03 (-0.4168663E+02) number of electron 1802.0000119 magnetization augmentation part 101.4231876 magnetization Broyden mixing: rms(total) = 0.53792E+01 rms(broyden)= 0.53767E+01 rms(prec ) = 0.57296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.4845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -89773.27592667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6770.01473555 PAW double counting = 96791.43065642 -97250.22190034 entropy T*S EENTRO = 0.02938902 eigenvalues EBANDS = -18509.57668726 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3609.44788236 eV energy without entropy = -3609.47727138 energy(sigma->0) = -3609.45767870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.4742821E+02 (-0.1621951E+02) number of electron 1802.0000118 magnetization augmentation part 101.1746114 magnetization Broyden mixing: rms(total) = 0.23997E+01 rms(broyden)= 0.23989E+01 rms(prec ) = 0.24940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 1.0354 2.0390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91160.02999919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6853.87182431 PAW double counting = 133750.43274183 -134212.90639348 entropy T*S EENTRO = 0.07155903 eigenvalues EBANDS = -17155.61125914 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3562.01967574 eV energy without entropy = -3562.09123477 energy(sigma->0) = -3562.04352875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2776 total energy-change (2. order) : 0.2833276E+01 (-0.2778994E+01) number of electron 1802.0000118 magnetization augmentation part 100.8891083 magnetization Broyden mixing: rms(total) = 0.96464E+00 rms(broyden)= 0.96416E+00 rms(prec ) = 0.10089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.3443 1.0843 1.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91687.78816382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6889.46784025 PAW double counting = 156531.92900076 -156995.21241436 entropy T*S EENTRO = 0.06119260 eigenvalues EBANDS = -16659.79570579 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3559.18639946 eV energy without entropy = -3559.24759205 energy(sigma->0) = -3559.20679699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.4140941E+00 (-0.3825996E+00) number of electron 1802.0000118 magnetization augmentation part 100.4141521 magnetization Broyden mixing: rms(total) = 0.32750E+00 rms(broyden)= 0.32716E+00 rms(prec ) = 0.36377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.3157 0.9690 0.9690 1.7423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91879.34713077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6901.94880118 PAW double counting = 165799.79579421 -166263.34983229 entropy T*S EENTRO = 0.08533840 eigenvalues EBANDS = -16480.05712704 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.77230541 eV energy without entropy = -3558.85764381 energy(sigma->0) = -3558.80075154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2732053E-01 (-0.1163105E+00) number of electron 1802.0000118 magnetization augmentation part 100.5848113 magnetization Broyden mixing: rms(total) = 0.11555E+00 rms(broyden)= 0.11524E+00 rms(prec ) = 0.15262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.3227 1.7258 0.9437 0.9775 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91890.24822920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6901.33034386 PAW double counting = 167139.55112272 -167601.94858759 entropy T*S EENTRO = 0.08819779 eigenvalues EBANDS = -16469.66968337 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.74498488 eV energy without entropy = -3558.83318267 energy(sigma->0) = -3558.77438414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3689434E-03 (-0.2848760E-01) number of electron 1802.0000118 magnetization augmentation part 100.5765349 magnetization Broyden mixing: rms(total) = 0.87417E-01 rms(broyden)= 0.87135E-01 rms(prec ) = 0.11791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 2.3091 1.7383 1.0329 1.0132 1.0132 0.6104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91915.26365303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6902.00640156 PAW double counting = 167280.06251359 -167742.34276868 entropy T*S EENTRO = 0.08888898 eigenvalues EBANDS = -16445.44784926 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.74461594 eV energy without entropy = -3558.83350492 energy(sigma->0) = -3558.77424560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3707566E-02 (-0.1862621E-01) number of electron 1802.0000118 magnetization augmentation part 100.5917737 magnetization Broyden mixing: rms(total) = 0.61521E-01 rms(broyden)= 0.61236E-01 rms(prec ) = 0.86815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 2.1071 2.1071 1.0992 1.0992 0.9609 0.9609 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91932.53653108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6902.47049077 PAW double counting = 167262.65834545 -167724.85779496 entropy T*S EENTRO = 0.08599065 eigenvalues EBANDS = -16428.72067524 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.74832350 eV energy without entropy = -3558.83431415 energy(sigma->0) = -3558.77698705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1795264E-02 (-0.3093145E-02) number of electron 1802.0000118 magnetization augmentation part 100.5889039 magnetization Broyden mixing: rms(total) = 0.35487E-01 rms(broyden)= 0.35456E-01 rms(prec ) = 0.57036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 2.3622 2.3622 1.2144 1.2144 0.9539 0.9539 0.6783 0.5537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91953.52088566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6902.92719729 PAW double counting = 167206.15695184 -167668.28239429 entropy T*S EENTRO = 0.09055033 eigenvalues EBANDS = -16408.27338917 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75011877 eV energy without entropy = -3558.84066910 energy(sigma->0) = -3558.78030221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.3594553E-02 (-0.2470209E-02) number of electron 1802.0000118 magnetization augmentation part 100.5866843 magnetization Broyden mixing: rms(total) = 0.21153E-01 rms(broyden)= 0.21059E-01 rms(prec ) = 0.35241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.5769 2.5769 1.4512 1.1788 1.1788 0.9806 0.9806 0.5578 0.5578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91977.74484937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6903.47213767 PAW double counting = 167155.55334282 -167617.64685260 entropy T*S EENTRO = 0.09067575 eigenvalues EBANDS = -16384.63001849 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75371332 eV energy without entropy = -3558.84438907 energy(sigma->0) = -3558.78393857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.2249294E-02 (-0.1335762E-02) number of electron 1802.0000118 magnetization augmentation part 100.5795911 magnetization Broyden mixing: rms(total) = 0.12355E-01 rms(broyden)= 0.12330E-01 rms(prec ) = 0.20482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 3.2260 2.4554 1.4942 1.4942 0.9369 0.9369 1.0063 1.0063 0.5418 0.5418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -91997.40644822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6903.95621728 PAW double counting = 167144.64054512 -167606.77795924 entropy T*S EENTRO = 0.09279155 eigenvalues EBANDS = -16365.41296001 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75596261 eV energy without entropy = -3558.84875417 energy(sigma->0) = -3558.78689313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.2217453E-02 (-0.5234311E-03) number of electron 1802.0000118 magnetization augmentation part 100.5799481 magnetization Broyden mixing: rms(total) = 0.91419E-02 rms(broyden)= 0.91249E-02 rms(prec ) = 0.13554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 3.5656 2.4578 1.6780 1.3272 1.0555 1.0555 0.9710 0.9710 0.8130 0.5415 0.5415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92006.27783313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08492481 PAW double counting = 167097.20331707 -167559.34070456 entropy T*S EENTRO = 0.09254150 eigenvalues EBANDS = -16356.67227665 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75818007 eV energy without entropy = -3558.85072157 energy(sigma->0) = -3558.78902723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.1334673E-02 (-0.1540573E-03) number of electron 1802.0000118 magnetization augmentation part 100.5791017 magnetization Broyden mixing: rms(total) = 0.61310E-02 rms(broyden)= 0.61138E-02 rms(prec ) = 0.93088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 4.0800 2.4279 2.0790 1.3237 1.3237 1.0498 1.0498 0.9535 0.9535 0.7103 0.5470 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92010.50294238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.10945551 PAW double counting = 167065.87460049 -167528.01570224 entropy T*S EENTRO = 0.09316791 eigenvalues EBANDS = -16352.46994494 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75951474 eV energy without entropy = -3558.85268265 energy(sigma->0) = -3558.79057071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.9721874E-03 (-0.7454474E-04) number of electron 1802.0000118 magnetization augmentation part 100.5801652 magnetization Broyden mixing: rms(total) = 0.36824E-02 rms(broyden)= 0.36627E-02 rms(prec ) = 0.55452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 4.4977 2.4550 2.4550 1.3953 1.3953 1.0735 1.0735 0.9641 0.9641 0.9365 0.5506 0.5506 0.6813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92013.60047398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.11609532 PAW double counting = 167059.57569822 -167521.72737777 entropy T*S EENTRO = 0.09347400 eigenvalues EBANDS = -16349.36975361 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76048693 eV energy without entropy = -3558.85396092 energy(sigma->0) = -3558.79164493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.3933056E-03 (-0.3304588E-04) number of electron 1802.0000118 magnetization augmentation part 100.5795885 magnetization Broyden mixing: rms(total) = 0.20940E-02 rms(broyden)= 0.20867E-02 rms(prec ) = 0.32153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 4.8814 2.7104 2.4764 1.7006 1.2446 1.2446 1.1120 0.9481 0.9481 0.9603 0.9603 0.5508 0.5508 0.6639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92014.90132435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.10191495 PAW double counting = 167063.04492254 -167525.19966732 entropy T*S EENTRO = 0.09375120 eigenvalues EBANDS = -16348.05232815 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76088023 eV energy without entropy = -3558.85463143 energy(sigma->0) = -3558.79213063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2672 total energy-change (2. order) :-0.1937684E-03 (-0.1299970E-04) number of electron 1802.0000118 magnetization augmentation part 100.5797283 magnetization Broyden mixing: rms(total) = 0.12690E-02 rms(broyden)= 0.12670E-02 rms(prec ) = 0.18837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 5.3319 2.9888 2.4556 1.8998 1.2753 1.2753 1.0627 1.0627 1.0134 1.0134 0.9144 0.9144 0.5509 0.5509 0.6664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.37413612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08493826 PAW double counting = 167070.02261272 -167532.17645769 entropy T*S EENTRO = 0.09390385 eigenvalues EBANDS = -16347.56378592 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76107400 eV energy without entropy = -3558.85497785 energy(sigma->0) = -3558.79237528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.9411188E-04 (-0.3255593E-05) number of electron 1802.0000118 magnetization augmentation part 100.5796387 magnetization Broyden mixing: rms(total) = 0.74464E-03 rms(broyden)= 0.74395E-03 rms(prec ) = 0.11363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 5.7352 3.2768 2.4390 2.1837 1.5494 1.1869 1.1869 1.1572 0.9516 0.9516 0.9334 0.9334 0.9546 0.5508 0.5508 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.71773157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.07983302 PAW double counting = 167071.80377594 -167533.95581674 entropy T*S EENTRO = 0.09399079 eigenvalues EBANDS = -16347.21707046 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76116811 eV energy without entropy = -3558.85515891 energy(sigma->0) = -3558.79249838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5048247E-04 (-0.2045211E-05) number of electron 1802.0000118 magnetization augmentation part 100.5800156 magnetization Broyden mixing: rms(total) = 0.51718E-03 rms(broyden)= 0.51603E-03 rms(prec ) = 0.70454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 6.1107 3.4665 2.3873 2.3873 1.6062 1.2691 1.2691 1.0660 1.0660 0.9288 0.9288 0.9415 0.9285 0.9285 0.5508 0.5508 0.6616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.85332566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.07813920 PAW double counting = 167072.58817555 -167534.73836746 entropy T*S EENTRO = 0.09403417 eigenvalues EBANDS = -16347.08172530 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76121859 eV energy without entropy = -3558.85525276 energy(sigma->0) = -3558.79256332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1486574E-04 (-0.5235378E-06) number of electron 1802.0000118 magnetization augmentation part 100.5799834 magnetization Broyden mixing: rms(total) = 0.31932E-03 rms(broyden)= 0.31906E-03 rms(prec ) = 0.44319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 6.2808 3.7682 2.6152 2.4490 1.6967 1.5324 1.1742 1.1742 1.2180 0.9368 0.9368 0.9570 0.9570 0.9621 0.8480 0.5508 0.5508 0.6636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.92831741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08062697 PAW double counting = 167072.69908359 -167534.85022200 entropy T*S EENTRO = 0.09405480 eigenvalues EBANDS = -16347.00831032 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76123346 eV energy without entropy = -3558.85528826 energy(sigma->0) = -3558.79258506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.7815266E-05 (-0.4626604E-06) number of electron 1802.0000118 magnetization augmentation part 100.5799834 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.97893781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08372722 PAW double counting = 167072.73892284 -167534.89109035 entropy T*S EENTRO = 0.09407556 eigenvalues EBANDS = -16346.95978964 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.76124128 eV energy without entropy = -3558.85531683 energy(sigma->0) = -3558.79259979 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8134 2 -54.7403 3 -54.7922 4 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13.90863 5.87225 0.114283 -0.122220 -0.000543 5.27922 11.76907 6.14114 0.038746 0.025890 0.034649 4.16729 13.69082 5.41436 0.072886 -0.033127 0.002263 3.17433 1.61534 6.90240 0.095243 -0.059241 -0.063611 3.07189 18.17574 5.24488 -0.000666 -0.021099 -0.052798 6.86048 16.63566 6.64664 -0.016536 0.020308 -0.044933 7.01782 0.15303 8.22043 -0.060507 0.032285 -0.067161 2.84963 4.82885 10.79170 -0.094557 0.083529 -0.080798 6.63583 1.91153 12.38012 0.058014 -0.118129 0.023760 3.17877 4.39799 13.20448 -0.093512 0.061762 -0.002096 8.78391 1.26854 15.72423 0.094212 0.042340 -0.102023 7.14555 3.00564 15.05293 -0.098267 0.006962 -0.019803 4.35819 18.15023 14.13232 -0.067323 0.029511 -0.056756 6.10471 16.48692 14.43844 0.033714 0.058866 -0.039265 11.14178 2.08774 12.86117 0.024040 -0.075781 -0.011319 9.12989 0.94981 13.48417 -0.113016 0.036428 0.032314 11.39694 15.93664 14.95361 0.029991 0.000381 0.051346 13.41320 16.95788 14.09665 0.038364 0.087996 0.037053 16.36434 0.68319 16.76235 0.086495 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12.17819 16.47898 17.44108 -0.053771 -0.053724 0.115030 13.65509 14.02558 1.64961 0.003373 -0.103588 0.014166 12.93553 16.08121 0.72824 0.000356 -0.019945 -0.035806 16.77320 16.59709 17.13318 -0.118794 -0.017889 -0.075465 17.50658 14.47945 18.09623 0.015448 0.039567 -0.000633 1.46099 10.28923 17.90249 0.002249 0.004797 0.028024 0.57941 11.92612 1.19752 -0.023112 0.062921 -0.042529 14.98163 11.57310 17.72215 -0.026233 0.033902 -0.045906 15.84056 9.86745 16.23114 0.000738 -0.026789 -0.000794 14.34808 6.64832 16.42888 0.017880 0.022395 -0.048729 16.35497 7.71261 17.52590 0.081841 -0.034892 0.014821 18.19004 8.44086 13.68413 -0.035397 0.099955 -0.043276 14.52009 12.50420 2.91200 0.011015 0.040434 -0.046345 15.43934 11.05036 2.51306 -0.019832 0.062398 0.035676 14.24844 11.70703 1.36678 0.097102 -0.005452 -0.013014 18.13328 13.40356 2.05596 -0.004544 0.082377 0.006483 17.47176 12.09525 3.06679 0.063762 0.049304 -0.093700 16.93916 13.75850 3.27997 -0.024526 0.026796 -0.009807 15.01044 4.52879 8.19417 0.047876 -0.144340 0.054795 15.37120 6.42683 9.65014 -0.131092 0.002169 0.089197 13.30729 4.28089 12.77112 0.081822 0.142920 -0.006363 13.01236 2.41647 11.35635 0.027593 0.038719 -0.011062 17.49962 17.72807 9.32355 -0.048325 0.021462 -0.070492 15.76389 1.00404 10.14003 0.069337 -0.095750 0.064122 14.51761 1.68224 6.07469 -0.079049 0.046514 0.141737 16.21124 0.21096 5.29713 -0.056459 0.021897 0.023094 0.33764 15.33806 2.99372 0.106332 -0.030952 0.057305 1.42274 13.42853 7.52726 0.020309 -0.101429 0.097122 1.69234 13.20232 3.22100 0.063587 0.009647 0.101440 0.44286 8.84331 5.75749 -0.062671 -0.089584 -0.063745 1.81959 10.58749 6.81969 -0.115506 -0.033768 0.032278 3.42528 11.74166 3.01121 0.019748 0.015965 0.084443 2.13136 9.94798 1.91304 0.020469 -0.016642 0.047356 14.28586 8.87157 4.81153 -0.031296 0.027182 0.001854 16.60729 8.70354 5.03090 0.013345 -0.005277 -0.056292 17.03382 8.53072 0.76767 -0.044665 0.031278 -0.055854 14.61369 8.91033 0.50316 -0.041104 -0.011743 -0.036132 12.61239 11.91949 6.07725 0.002727 0.030915 0.134750 12.99309 9.78429 4.91505 -0.165428 -0.166598 0.049662 11.47395 11.38615 1.20247 0.005833 0.010599 0.006547 1.31016 6.65312 4.02567 -0.055609 -0.024506 -0.016738 17.89628 6.32377 3.62547 -0.006398 -0.030867 -0.029341 18.28848 7.31383 4.99904 0.035881 -0.051840 -0.098232 0.80234 8.88585 1.04407 0.043557 -0.042514 0.046123 0.32316 7.20860 1.13615 -0.084967 -0.062135 0.034076 1.88802 7.68977 1.80045 0.047891 -0.020463 -0.058742 9.32600 17.84392 6.86836 -0.051441 0.114332 0.064734 10.37069 15.75442 6.33052 0.032934 0.183188 -0.105204 9.77144 16.67107 2.15945 0.202630 0.088970 -0.125399 8.82092 0.47515 2.69301 0.011560 -0.052868 -0.058504 6.50383 4.55155 8.34252 0.255040 0.063965 -0.159588 6.31731 3.05543 6.49581 0.055692 -0.060348 -0.234199 10.27148 1.50597 7.25196 -0.011558 -0.137921 0.133369 10.30623 2.76555 9.28633 -0.204812 0.188590 -0.067572 11.71130 4.63759 12.76008 -0.040548 -0.028907 0.133583 7.14193 6.48279 13.50566 -0.073381 0.065951 0.007708 11.27052 6.13255 14.71847 -0.083275 -0.081779 0.090053 8.46479 10.04031 11.25138 0.089186 -0.003017 -0.085702 8.49745 7.90248 12.38416 0.025508 0.020802 -0.009019 10.12469 9.76204 15.92187 -0.062278 -0.007904 0.043228 10.09409 11.93931 14.75791 -0.026971 0.063104 -0.000497 6.69328 13.65280 8.32199 -0.002250 -0.014416 0.004366 8.82620 13.46424 9.55307 -0.021919 -0.068653 -0.016690 6.71309 11.69278 12.87991 0.069233 -0.020080 -0.036096 4.58985 11.86130 11.61368 0.020177 0.003573 -0.000573 4.38824 17.40251 8.57386 -0.024045 -0.172865 -0.013489 4.99819 15.06822 7.90931 0.088211 -0.093394 -0.080327 2.47405 13.45392 11.05071 0.062737 -0.039176 -0.214765 11.38404 12.20041 11.81186 0.102462 0.013098 -0.049655 10.67809 13.35803 10.67018 -0.010039 -0.002097 -0.059911 10.45778 11.59688 10.42357 0.034453 -0.023877 -0.098424 8.47255 13.57127 13.66013 0.038944 0.000633 -0.063796 9.25734 14.54368 12.38565 0.055224 -0.025091 -0.067719 10.24926 13.65051 13.55544 0.054017 0.016429 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16.62506 3.51777 -0.268190 0.059730 -0.123793 12.05650 7.35696 6.36192 0.236956 -0.209026 -0.371079 6.11377 9.87384 6.30984 0.267779 -0.029579 0.053218 10.06983 12.26294 6.92578 -0.328542 -0.148208 0.022100 3.53773 3.57307 8.00110 0.211309 -0.230463 0.297035 7.20510 1.34922 9.75393 -0.151912 -0.250279 0.203700 4.75276 2.53646 14.20124 0.153277 0.075328 -0.170541 13.58521 1.34793 13.18811 0.025684 0.083001 0.080528 18.03989 18.14180 17.64966 0.007222 0.117345 0.138612 17.69496 5.25146 13.70634 -0.063017 -0.110792 -0.132380 8.71337 1.73463 0.07753 0.206735 0.061363 -0.095937 11.89781 4.39954 16.32727 -0.062530 -0.189719 0.006569 14.48221 17.71228 17.27016 -0.095103 -0.067730 -0.003758 0.03431 8.86074 16.26750 0.050384 0.098736 0.036032 13.22646 5.77055 14.03880 -0.450660 -0.073337 0.182100 16.55971 7.47445 11.28461 0.013517 0.085499 -0.052965 17.76410 17.65550 4.42492 0.081395 -0.220101 0.329503 18.20788 15.69671 8.62970 -0.041584 -0.024732 -0.003594 2.79288 12.48967 5.55881 -0.005019 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16.97983 6.71714 0.011003 -0.037112 -0.303041 1.71880 17.45160 11.81841 0.075912 -0.006134 -0.035383 8.61910 4.60392 10.08314 0.292535 -0.102296 0.003500 12.26553 13.14207 14.80998 -0.012482 -0.010236 0.107522 13.70275 13.16986 16.46779 0.062876 -0.036523 0.019809 13.67408 14.77185 15.02966 0.002198 -0.073579 0.024144 14.90709 10.12784 14.05744 0.065963 0.066803 0.026042 13.75396 10.77037 15.79403 0.072782 -0.009823 -0.108943 12.85889 10.83459 13.81953 0.051490 -0.060208 0.056539 2.79140 16.64823 3.77758 -0.001437 0.134118 -0.125694 3.67807 14.70961 3.42838 -0.118148 0.013947 0.151029 3.03898 15.36625 5.49596 -0.006309 0.223408 -0.050181 5.79995 15.94130 2.43728 0.063007 -0.170456 0.020024 4.74405 17.78575 2.95493 0.065930 -0.029716 0.038550 6.79629 17.42850 3.64390 0.094803 0.003940 0.134942 4.02125 8.45249 18.01108 -0.022985 0.059821 0.030476 6.06946 7.99018 0.29585 -0.059881 -0.112938 0.081243 5.71947 9.38411 17.01170 -0.017001 -0.087541 -0.030447 4.43997 8.69226 14.97379 -0.135547 -0.038194 -0.108933 6.58813 8.29241 14.83258 0.006418 0.132978 -0.013591 5.14791 6.86710 14.02487 0.141471 -0.022593 0.056199 13.82114 3.57103 6.78359 -0.056710 -0.009034 -0.072988 12.31991 1.99366 6.80564 -0.079137 0.030717 0.004695 12.11089 3.71986 8.11360 -0.223581 -0.001870 -0.039740 12.47056 0.07899 8.49450 0.042393 0.064753 -0.111530 13.45611 0.39792 10.41759 0.014949 0.024178 -0.105837 11.64882 1.49287 9.90901 -0.095198 0.049442 0.023306 6.24785 1.53497 4.52100 -0.126645 0.004064 -0.053098 7.21292 3.48261 4.59899 0.189861 -0.077066 -0.010187 7.85596 2.12787 3.08017 0.053445 -0.013222 -0.032883 9.40273 5.54977 2.52795 -0.047140 0.149319 0.076586 8.53136 5.88574 4.41824 0.031183 0.072858 -0.206667 11.08435 0.15775 6.02754 -0.120264 -0.366061 0.007668 1.88042 2.71974 18.26242 0.102296 0.420478 -0.167061 2.39992 1.63704 1.81136 -0.287516 0.102130 -0.109227 2.12963 0.58835 18.25038 -0.182886 0.044155 0.051129 0.02923 1.55905 2.44229 0.052902 -0.138749 0.029380 16.68963 18.13929 1.17108 0.223829 -0.007631 0.068599 0.46518 17.39166 1.40445 -0.031892 0.367166 -0.301602 ----------------------------------------------------------------------------------- total drift: 0.007131 0.006087 -0.017550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3558.7612412759 eV energy without entropy= -3558.8553168317 energy(sigma->0) = -3558.79259979 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.4 % volume of typ 3: 1.0 % volume of typ 4: 0.3 % volume of typ 5: 0.9 % total charge # of ion s p d tot ------------------------------------------ 1 0.701 1.522 0.039 2.263 2 0.698 1.526 0.038 2.263 3 0.696 1.491 0.033 2.220 4 0.702 1.508 0.033 2.244 5 0.689 1.453 0.055 2.197 6 0.696 1.492 0.031 2.219 7 0.694 1.427 0.086 2.207 8 0.697 1.443 0.091 2.231 9 0.690 1.452 0.054 2.196 10 0.697 1.518 0.033 2.247 11 0.698 1.498 0.034 2.229 12 0.702 1.526 0.034 2.262 13 0.698 1.505 0.034 2.237 14 0.694 1.483 0.037 2.214 15 0.659 1.466 0.039 2.164 16 0.694 1.487 0.038 2.219 17 0.705 1.526 0.035 2.266 18 0.704 1.523 0.034 2.262 19 0.697 1.503 0.033 2.233 20 0.694 1.506 0.033 2.233 21 0.685 1.455 0.053 2.193 22 0.685 1.434 0.055 2.174 23 0.696 1.490 0.031 2.217 24 0.695 1.490 0.033 2.219 25 0.696 1.511 0.032 2.239 26 0.701 1.527 0.040 2.268 27 0.696 1.523 0.038 2.257 28 0.678 1.503 0.026 2.208 29 0.682 1.528 0.028 2.238 30 0.700 1.449 0.092 2.241 31 0.695 1.424 0.088 2.208 32 0.682 1.471 0.046 2.199 33 0.699 1.511 0.033 2.243 34 0.698 1.506 0.034 2.238 35 0.692 1.490 0.031 2.213 36 0.692 1.478 0.032 2.203 37 0.682 1.462 0.034 2.179 38 0.662 1.424 0.033 2.118 39 0.688 1.489 0.037 2.213 40 0.698 1.508 0.034 2.240 41 0.697 1.508 0.033 2.238 42 0.698 1.506 0.034 2.237 43 0.698 1.512 0.033 2.243 44 0.688 1.487 0.048 2.222 45 0.656 1.273 0.105 2.035 46 0.657 1.271 0.105 2.034 47 0.705 1.534 0.040 2.279 48 0.700 1.538 0.039 2.278 49 0.698 1.504 0.035 2.237 50 0.699 1.516 0.033 2.247 51 0.688 1.457 0.058 2.203 52 0.705 1.521 0.033 2.259 53 0.697 1.441 0.090 2.229 54 0.701 1.455 0.092 2.248 55 0.689 1.472 0.057 2.219 56 0.702 1.521 0.033 2.257 57 0.700 1.513 0.035 2.247 58 0.700 1.528 0.034 2.263 59 0.700 1.513 0.034 2.248 60 0.694 1.485 0.038 2.216 61 0.659 1.453 0.038 2.149 62 0.691 1.471 0.036 2.198 63 0.701 1.495 0.034 2.230 64 0.703 1.524 0.034 2.261 65 0.695 1.491 0.033 2.219 66 0.699 1.509 0.033 2.240 67 0.688 1.455 0.053 2.196 68 0.690 1.445 0.056 2.191 69 0.696 1.503 0.031 2.231 70 0.695 1.482 0.033 2.211 71 0.696 1.502 0.032 2.230 72 0.699 1.515 0.038 2.252 73 0.696 1.524 0.038 2.257 74 0.685 1.511 0.027 2.223 75 0.682 1.543 0.029 2.254 76 0.696 1.438 0.089 2.223 77 0.696 1.428 0.088 2.212 78 0.684 1.477 0.047 2.207 79 0.693 1.497 0.031 2.221 80 0.698 1.497 0.034 2.229 81 0.700 1.514 0.033 2.247 82 0.706 1.523 0.035 2.264 83 0.687 1.491 0.037 2.215 84 0.669 1.481 0.037 2.187 85 0.689 1.493 0.037 2.219 86 0.697 1.496 0.033 2.226 87 0.697 1.504 0.032 2.234 88 0.701 1.514 0.035 2.249 89 0.700 1.520 0.033 2.254 90 0.689 1.492 0.049 2.230 91 0.660 1.312 0.115 2.086 92 0.659 1.296 0.109 2.063 93 0.709 1.549 0.042 2.301 94 0.697 1.534 0.039 2.270 95 0.697 1.487 0.034 2.218 96 0.699 1.530 0.034 2.263 97 0.692 1.445 0.056 2.193 98 0.695 1.504 0.031 2.231 99 0.697 1.427 0.088 2.211 100 0.701 1.460 0.093 2.254 101 0.690 1.470 0.055 2.215 102 0.703 1.527 0.034 2.264 103 0.703 1.511 0.035 2.249 104 0.698 1.515 0.033 2.245 105 0.697 1.500 0.034 2.231 106 0.698 1.496 0.038 2.233 107 0.657 1.453 0.037 2.147 108 0.686 1.448 0.034 2.168 109 0.698 1.487 0.033 2.218 110 0.697 1.500 0.032 2.229 111 0.693 1.479 0.032 2.205 112 0.691 1.491 0.031 2.213 113 0.682 1.431 0.051 2.164 114 0.682 1.433 0.054 2.169 115 0.703 1.520 0.034 2.257 116 0.705 1.510 0.035 2.250 117 0.690 1.481 0.030 2.201 118 0.692 1.494 0.037 2.224 119 0.699 1.529 0.041 2.269 120 0.684 1.524 0.028 2.236 121 0.680 1.495 0.026 2.201 122 0.698 1.417 0.088 2.203 123 0.697 1.394 0.047 2.137 124 0.681 1.472 0.046 2.198 125 0.704 1.522 0.034 2.260 126 0.701 1.500 0.034 2.235 127 0.697 1.494 0.032 2.224 128 0.694 1.477 0.031 2.202 129 0.682 1.443 0.033 2.159 130 0.658 1.376 0.028 2.062 131 0.678 1.451 0.033 2.162 132 0.693 1.466 0.031 2.190 133 0.689 1.480 0.031 2.201 134 0.704 1.513 0.035 2.252 135 0.703 1.520 0.034 2.256 136 0.682 1.463 0.045 2.190 137 0.656 1.283 0.109 2.047 138 0.654 1.268 0.105 2.027 139 0.693 1.494 0.037 2.223 140 0.703 1.554 0.041 2.298 141 0.705 1.520 0.036 2.262 142 0.690 1.483 0.030 2.203 143 0.684 1.437 0.055 2.176 144 0.702 1.528 0.034 2.263 145 0.699 1.452 0.090 2.241 146 0.694 1.407 0.087 2.187 147 0.683 1.436 0.050 2.169 148 0.695 1.506 0.033 2.233 149 0.696 1.496 0.033 2.225 150 0.699 1.502 0.032 2.234 151 0.697 1.493 0.033 2.222 152 0.692 1.478 0.037 2.206 153 0.659 1.464 0.038 2.162 154 0.695 1.491 0.038 2.224 155 0.696 1.496 0.033 2.225 156 0.698 1.518 0.033 2.249 157 0.701 1.517 0.035 2.253 158 0.700 1.531 0.034 2.266 159 0.692 1.467 0.055 2.214 160 0.691 1.459 0.057 2.206 161 0.699 1.510 0.033 2.242 162 0.698 1.506 0.034 2.238 163 0.698 1.508 0.033 2.239 164 0.702 1.519 0.039 2.260 165 0.704 1.548 0.040 2.292 166 0.680 1.514 0.027 2.220 167 0.683 1.521 0.028 2.231 168 0.698 1.438 0.090 2.226 169 0.702 1.467 0.095 2.264 170 0.687 1.489 0.048 2.224 171 0.696 1.505 0.033 2.234 172 0.699 1.508 0.033 2.241 173 0.703 1.537 0.035 2.274 174 0.705 1.530 0.036 2.271 175 0.692 1.508 0.038 2.238 176 0.668 1.473 0.037 2.178 177 0.690 1.505 0.038 2.233 178 0.697 1.498 0.034 2.229 179 0.695 1.507 0.033 2.234 180 0.704 1.523 0.036 2.262 181 0.703 1.531 0.034 2.268 182 0.690 1.498 0.050 2.237 183 0.656 1.280 0.108 2.043 184 0.661 1.307 0.113 2.080 185 0.703 1.531 0.040 2.274 186 0.702 1.546 0.040 2.288 187 0.701 1.499 0.034 2.234 188 0.700 1.520 0.034 2.253 189 0.694 1.450 0.056 2.201 190 0.698 1.506 0.032 2.237 191 0.700 1.443 0.089 2.232 192 0.698 1.448 0.091 2.237 193 0.695 1.474 0.058 2.226 194 0.703 1.523 0.035 2.261 195 0.700 1.506 0.034 2.240 196 0.697 1.512 0.033 2.243 197 0.697 1.498 0.033 2.228 198 0.693 1.478 0.037 2.207 199 0.658 1.460 0.038 2.157 200 0.694 1.471 0.037 2.201 201 0.697 1.495 0.033 2.226 202 0.696 1.503 0.032 2.231 203 0.698 1.498 0.033 2.229 204 0.698 1.506 0.033 2.237 205 0.684 1.439 0.051 2.174 206 0.686 1.435 0.054 2.174 207 0.703 1.524 0.034 2.261 208 0.704 1.516 0.036 2.256 209 0.689 1.480 0.030 2.199 210 0.690 1.490 0.036 2.216 211 0.706 1.552 0.041 2.299 212 0.682 1.516 0.027 2.225 213 0.679 1.522 0.027 2.228 214 0.691 1.401 0.085 2.177 215 0.701 1.466 0.092 2.260 216 0.684 1.474 0.047 2.205 217 0.695 1.502 0.030 2.228 218 0.676 1.411 0.048 2.135 219 0.694 1.494 0.032 2.221 220 0.697 1.492 0.033 2.222 221 0.687 1.481 0.036 2.203 222 0.691 1.472 0.035 2.198 223 0.686 1.493 0.037 2.216 224 0.699 1.486 0.033 2.217 225 0.695 1.510 0.033 2.237 226 0.704 1.509 0.034 2.247 227 0.701 1.521 0.033 2.255 228 0.689 1.487 0.049 2.225 229 0.825 1.027 0.068 1.920 230 0.662 1.301 0.109 2.072 231 0.697 1.508 0.038 2.243 232 0.704 1.551 0.041 2.295 233 0.706 1.513 0.035 2.253 234 0.698 1.505 0.032 2.235 235 0.691 1.454 0.057 2.202 236 0.708 1.506 0.033 2.247 237 0.704 1.458 0.093 2.254 238 0.695 1.431 0.090 2.215 239 0.690 1.454 0.054 2.198 240 0.697 1.526 0.033 2.257 241 0.701 1.509 0.035 2.245 242 0.693 1.509 0.032 2.235 243 0.694 1.493 0.033 2.220 244 0.693 1.496 0.037 2.227 245 0.661 1.473 0.039 2.173 246 0.693 1.470 0.036 2.199 247 0.696 1.494 0.033 2.222 248 0.698 1.508 0.033 2.240 249 0.695 1.488 0.032 2.215 250 0.697 1.503 0.033 2.232 251 0.690 1.453 0.054 2.197 252 0.692 1.444 0.057 2.194 253 0.700 1.497 0.032 2.228 254 0.700 1.496 0.034 2.230 255 0.699 1.505 0.033 2.237 256 0.704 1.531 0.040 2.274 257 0.699 1.532 0.039 2.270 258 0.677 1.502 0.026 2.205 259 0.684 1.517 0.028 2.230 260 0.702 1.443 0.091 2.236 261 0.700 1.442 0.090 2.232 262 0.694 1.482 0.051 2.227 263 0.699 1.513 0.033 2.245 264 0.702 1.496 0.034 2.231 265 0.700 1.517 0.033 2.250 266 0.714 1.487 0.035 2.235 267 0.689 1.494 0.038 2.221 268 0.671 1.364 0.050 2.085 269 0.689 1.475 0.035 2.199 270 0.705 1.503 0.034 2.241 271 0.702 1.506 0.034 2.242 272 0.700 1.493 0.033 2.226 273 0.696 1.501 0.033 2.230 274 0.697 1.496 0.034 2.227 275 0.664 1.317 0.105 2.086 276 0.658 1.290 0.109 2.058 277 0.164 0.002 0.000 0.167 278 0.161 0.002 0.000 0.163 279 0.163 0.002 0.000 0.165 280 0.166 0.002 0.000 0.168 281 0.168 0.003 0.000 0.171 282 0.167 0.002 0.000 0.170 283 0.168 0.002 0.000 0.171 284 0.169 0.002 0.000 0.172 285 0.172 0.003 0.000 0.174 286 0.169 0.002 0.000 0.171 287 0.167 0.002 0.000 0.170 288 0.165 0.002 0.000 0.167 289 0.165 0.002 0.000 0.168 290 0.165 0.002 0.000 0.167 291 0.165 0.002 0.000 0.167 292 0.166 0.002 0.000 0.168 293 0.167 0.002 0.000 0.170 294 0.169 0.002 0.000 0.171 295 0.167 0.002 0.000 0.170 296 0.167 0.002 0.000 0.169 297 0.168 0.002 0.000 0.171 298 0.166 0.002 0.000 0.169 299 0.163 0.002 0.000 0.166 300 0.166 0.002 0.000 0.168 301 0.162 0.002 0.000 0.165 302 0.168 0.002 0.000 0.171 303 0.167 0.002 0.000 0.170 304 0.163 0.002 0.000 0.166 305 0.164 0.002 0.000 0.167 306 0.165 0.003 0.000 0.168 307 0.168 0.003 0.000 0.171 308 0.169 0.002 0.000 0.171 309 0.166 0.003 0.000 0.169 310 0.169 0.003 0.000 0.171 311 0.169 0.003 0.000 0.172 312 0.168 0.002 0.000 0.171 313 0.167 0.002 0.000 0.169 314 0.166 0.002 0.000 0.168 315 0.168 0.002 0.000 0.170 316 0.163 0.002 0.000 0.165 317 0.165 0.002 0.000 0.168 318 0.163 0.002 0.000 0.165 319 0.166 0.002 0.000 0.168 320 0.168 0.002 0.000 0.170 321 0.171 0.002 0.000 0.174 322 0.169 0.002 0.000 0.172 323 0.168 0.002 0.000 0.170 324 0.172 0.003 0.000 0.175 325 0.167 0.002 0.000 0.169 326 0.165 0.002 0.000 0.168 327 0.163 0.002 0.000 0.166 328 0.169 0.003 0.000 0.172 329 0.162 0.002 0.000 0.165 330 0.165 0.002 0.000 0.167 331 0.166 0.002 0.000 0.169 332 0.163 0.003 0.000 0.166 333 0.164 0.002 0.000 0.166 334 0.164 0.002 0.000 0.166 335 0.166 0.002 0.000 0.168 336 0.168 0.002 0.000 0.171 337 0.164 0.002 0.000 0.167 338 0.166 0.002 0.000 0.169 339 0.165 0.002 0.000 0.167 340 0.164 0.002 0.000 0.166 341 0.167 0.002 0.000 0.170 342 0.166 0.002 0.000 0.168 343 0.166 0.002 0.000 0.168 344 0.160 0.003 0.000 0.163 345 0.167 0.002 0.000 0.169 346 0.163 0.003 0.000 0.165 347 0.166 0.002 0.000 0.168 348 0.168 0.002 0.000 0.171 349 0.168 0.002 0.000 0.171 350 0.167 0.002 0.000 0.169 351 0.166 0.002 0.000 0.168 352 0.166 0.002 0.000 0.168 353 0.166 0.002 0.000 0.169 354 0.168 0.003 0.000 0.171 355 0.168 0.002 0.000 0.170 356 0.166 0.002 0.000 0.169 357 0.164 0.002 0.000 0.166 358 0.166 0.002 0.000 0.168 359 0.169 0.003 0.000 0.172 360 0.166 0.003 0.000 0.168 361 0.168 0.003 0.000 0.171 362 0.164 0.002 0.000 0.166 363 0.167 0.002 0.000 0.169 364 0.167 0.002 0.000 0.169 365 0.167 0.002 0.000 0.169 366 0.161 0.002 0.000 0.164 367 0.166 0.002 0.000 0.168 368 0.164 0.002 0.000 0.167 369 0.167 0.002 0.000 0.169 370 0.167 0.002 0.000 0.169 371 0.168 0.002 0.000 0.171 372 0.163 0.002 0.000 0.165 373 0.166 0.002 0.000 0.168 374 0.162 0.002 0.000 0.164 375 0.167 0.002 0.000 0.170 376 0.167 0.002 0.000 0.169 377 0.167 0.002 0.000 0.169 378 0.169 0.002 0.000 0.172 379 0.164 0.002 0.000 0.166 380 0.170 0.002 0.000 0.172 381 0.168 0.003 0.000 0.171 382 0.163 0.002 0.000 0.165 383 0.167 0.003 0.000 0.170 384 0.168 0.002 0.000 0.171 385 0.163 0.002 0.000 0.166 386 0.166 0.002 0.000 0.168 387 0.168 0.002 0.000 0.170 388 0.164 0.003 0.000 0.167 389 0.162 0.002 0.000 0.164 390 0.163 0.002 0.000 0.166 391 0.165 0.002 0.000 0.168 392 0.168 0.002 0.000 0.170 393 0.164 0.002 0.000 0.166 394 0.164 0.002 0.000 0.166 395 0.167 0.002 0.000 0.169 396 0.169 0.002 0.000 0.171 397 0.165 0.002 0.000 0.168 398 0.167 0.002 0.000 0.170 399 0.164 0.002 0.000 0.167 400 0.164 0.002 0.000 0.167 401 0.170 0.003 0.000 0.172 402 0.162 0.002 0.000 0.165 403 0.165 0.002 0.000 0.167 404 0.171 0.002 0.000 0.173 405 0.168 0.002 0.000 0.170 406 0.167 0.002 0.000 0.169 407 0.169 0.002 0.000 0.171 408 0.166 0.002 0.000 0.168 409 0.168 0.002 0.000 0.170 410 0.163 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.167 0.003 0.000 0.170 413 0.163 0.002 0.000 0.165 414 0.168 0.002 0.000 0.171 415 0.166 0.003 0.000 0.169 416 0.167 0.003 0.000 0.170 417 0.166 0.003 0.000 0.169 418 0.165 0.002 0.000 0.168 419 0.162 0.002 0.000 0.165 420 0.166 0.002 0.000 0.168 421 0.166 0.002 0.000 0.169 422 0.164 0.002 0.000 0.167 423 0.167 0.002 0.000 0.169 424 0.165 0.002 0.000 0.167 425 0.165 0.002 0.000 0.167 426 0.165 0.002 0.000 0.167 427 0.164 0.002 0.000 0.166 428 0.163 0.002 0.000 0.166 429 0.165 0.002 0.000 0.167 430 0.161 0.002 0.000 0.164 431 0.165 0.002 0.000 0.168 432 0.165 0.002 0.000 0.168 433 0.166 0.002 0.000 0.168 434 0.168 0.002 0.000 0.170 435 0.167 0.002 0.000 0.169 436 0.167 0.002 0.000 0.169 437 0.168 0.003 0.000 0.170 438 0.166 0.002 0.000 0.169 439 0.161 0.002 0.000 0.163 440 0.168 0.003 0.000 0.171 441 0.168 0.002 0.000 0.170 442 0.167 0.002 0.000 0.169 443 0.169 0.003 0.000 0.171 444 0.165 0.002 0.000 0.168 445 0.157 0.004 0.000 0.161 446 0.165 0.002 0.000 0.167 447 1.278 2.851 0.022 4.151 448 1.276 2.875 0.023 4.173 449 1.254 2.901 0.022 4.177 450 1.242 2.919 0.020 4.181 451 1.277 2.881 0.024 4.181 452 1.279 2.892 0.024 4.194 453 1.276 2.883 0.023 4.181 454 1.279 2.884 0.024 4.188 455 1.247 2.928 0.023 4.199 456 1.247 2.913 0.021 4.181 457 1.278 2.875 0.024 4.177 458 1.277 2.876 0.023 4.175 459 1.277 2.872 0.023 4.172 460 1.278 2.882 0.024 4.184 461 1.247 2.930 0.022 4.199 462 1.240 2.910 0.019 4.170 463 1.264 2.918 0.020 4.202 464 1.280 2.878 0.024 4.183 465 1.278 2.879 0.023 4.179 466 1.279 2.877 0.024 4.180 467 1.246 2.909 0.020 4.175 468 1.250 2.915 0.022 4.188 469 1.278 2.900 0.024 4.202 470 1.280 2.874 0.025 4.179 471 1.281 2.871 0.024 4.176 472 1.275 2.879 0.023 4.177 473 1.251 2.931 0.023 4.206 474 1.246 2.901 0.020 4.167 475 1.279 2.879 0.023 4.181 476 1.277 2.871 0.023 4.171 477 1.281 2.878 0.024 4.183 478 1.278 2.875 0.024 4.176 479 1.250 2.925 0.022 4.197 480 1.248 2.918 0.022 4.188 481 1.276 2.880 0.023 4.179 482 1.281 2.874 0.025 4.179 483 0.962 2.217 0.029 3.208 484 0.970 2.258 0.027 3.255 485 0.962 2.223 0.030 3.216 486 0.965 2.237 0.032 3.234 487 0.956 2.205 0.029 3.190 488 0.965 2.244 0.032 3.241 489 0.966 2.229 0.031 3.225 490 0.961 2.204 0.029 3.194 491 0.963 2.219 0.030 3.212 492 0.966 2.242 0.032 3.240 493 0.970 2.237 0.032 3.238 494 0.965 2.243 0.032 3.240 495 1.483 3.729 0.011 5.223 496 1.483 3.731 0.012 5.226 497 1.483 3.734 0.011 5.228 498 1.484 3.731 0.011 5.226 499 1.483 3.730 0.011 5.224 500 1.484 3.728 0.012 5.224 501 1.485 3.732 0.012 5.229 502 1.483 3.729 0.011 5.224 503 1.485 3.737 0.012 5.234 504 1.484 3.738 0.012 5.233 505 1.485 3.734 0.012 5.232 506 1.485 3.742 0.012 5.239 507 1.482 3.732 0.011 5.226 508 1.484 3.731 0.012 5.227 509 1.484 3.727 0.011 5.222 510 1.483 3.728 0.012 5.222 511 1.484 3.734 0.012 5.230 512 1.483 3.727 0.011 5.222 513 1.484 3.732 0.011 5.227 514 1.485 3.743 0.013 5.241 515 1.486 3.739 0.013 5.239 516 1.485 3.731 0.013 5.229 517 1.483 3.728 0.011 5.223 518 1.483 3.735 0.011 5.229 519 1.485 3.726 0.011 5.223 520 1.485 3.736 0.011 5.233 521 1.485 3.741 0.012 5.239 522 1.489 3.709 0.012 5.209 523 1.489 3.713 0.012 5.214 524 1.485 3.700 0.007 5.192 525 1.483 3.749 0.012 5.244 526 1.484 3.729 0.012 5.224 527 1.484 3.736 0.012 5.232 528 1.481 3.719 0.010 5.210 529 1.484 3.722 0.008 5.213 530 1.481 3.704 0.007 5.192 -------------------------------------------------- tot 330.14 674.24 13.85 1018.23 total amount of memory used by VASP MPI-rank0 1214860. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 173202. kBytes fftplans : 123807. kBytes grid : 347673. kBytes one-center: 1628. kBytes wavefun : 538550. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 848.420 User time (sec): 783.934 System time (sec): 64.485 Elapsed time (sec): 848.972 Maximum memory used (kb): 2002404. Average memory used (kb): N/A Minor page faults: 246855 Major page faults: 9 Voluntary context switches: 9827