element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 14:47:04 1148.346358 21.131310 BFGS: 1 14:47:05 1144.491278 21.046436 BFGS: 2 14:47:05 1140.821411 20.966593 BFGS: 3 14:47:05 1137.269567 20.890287 BFGS: 4 14:47:05 1133.801403 20.815652 BFGS: 5 14:47:05 1130.399571 20.742321 BFGS: 6 14:47:05 1127.051076 20.670020 BFGS: 7 14:47:05 1123.746892 20.598563 BFGS: 8 14:47:05 1120.480479 20.527817 BFGS: 9 14:47:05 1117.246862 20.460555 BFGS: 10 14:47:05 1114.040600 20.395609 BFGS: 11 14:47:05 1110.857923 20.331094 BFGS: 12 14:47:05 1107.696572 20.266958 BFGS: 13 14:47:05 1104.554708 20.203163 BFGS: 14 14:47:05 1101.430813 20.139910 BFGS: 15 14:47:05 1098.323420 20.077842 BFGS: 16 14:47:05 1095.231010 20.016081 BFGS: 17 14:47:05 1092.152548 19.957145 BFGS: 18 14:47:05 1089.088530 19.899792 BFGS: 19 14:47:05 1086.039215 19.843322 BFGS: 20 14:47:05 1083.003853 19.788726 BFGS: 21 14:47:05 1079.981500 19.734555 BFGS: 22 14:47:05 1076.971505 19.680604 BFGS: 23 14:47:05 1073.973447 19.626870 BFGS: 24 14:47:05 1070.986920 19.573351 BFGS: 25 14:47:05 1068.011527 19.520041 BFGS: 26 14:47:05 1065.046860 19.466937 BFGS: 27 14:47:05 1062.092497 19.414034 BFGS: 28 14:47:05 1059.147986 19.361326 BFGS: 29 14:47:05 1056.212821 19.309683 BFGS: 30 14:47:05 1053.286636 19.258787 BFGS: 31 14:47:05 1050.368537 19.208204 BFGS: 32 14:47:05 1047.456516 19.157691 BFGS: 33 14:47:05 1044.549480 19.107195 BFGS: 34 14:47:05 1041.646610 19.056742 BFGS: 35 14:47:05 1038.747057 19.006348 BFGS: 36 14:47:05 1035.849940 18.956019 BFGS: 37 14:47:05 1032.954356 18.905757 BFGS: 38 14:47:05 1030.059399 18.855559 BFGS: 39 14:47:05 1027.164193 18.805418 BFGS: 40 14:47:06 1024.267934 18.755324 BFGS: 41 14:47:06 1021.369942 18.705268 BFGS: 42 14:47:06 1018.469709 18.655238 BFGS: 43 14:47:06 1015.566957 18.605224 BFGS: 44 14:47:06 1012.661661 18.555219 BFGS: 45 14:47:06 1009.754064 18.505217 BFGS: 46 14:47:06 1006.844631 18.455216 BFGS: 47 14:47:06 1003.933926 18.405245 BFGS: 48 14:47:06 1001.022798 18.355333 BFGS: 49 14:47:06 998.110362 18.305430 BFGS: 50 14:47:06 995.196181 18.255524 BFGS: 51 14:47:06 992.278865 18.205594 BFGS: 52 14:47:06 989.354203 18.155583 BFGS: 53 14:47:06 986.415053 18.105393 BFGS: 54 14:47:07 983.451901 18.054935 BFGS: 55 14:47:07 980.471581 18.004325 BFGS: 56 14:47:07 977.484483 17.953782 BFGS: 57 14:47:07 974.486989 17.904236 BFGS: 58 14:47:07 971.473648 17.856263 BFGS: 59 14:47:07 968.437028 17.808425 BFGS: 60 14:47:07 965.367622 17.760659 BFGS: 61 14:47:07 962.253372 17.712861 BFGS: 62 14:47:07 959.080421 17.664872 BFGS: 63 14:47:08 955.835226 17.616491 BFGS: 64 14:47:08 952.507390 17.567507 BFGS: 65 14:47:08 949.091082 17.517742 BFGS: 66 14:47:08 945.583881 17.467072 BFGS: 67 14:47:08 941.984622 17.415418 BFGS: 68 14:47:09 938.292085 17.362937 BFGS: 69 14:47:09 934.508688 17.311544 BFGS: 70 14:47:09 930.638653 17.259442 BFGS: 71 14:47:09 926.681018 17.206531 BFGS: 72 14:47:09 922.633474 17.155407 BFGS: 73 14:47:09 918.493675 17.107003 BFGS: 74 14:47:10 914.260830 17.059575 BFGS: 75 14:47:10 909.925971 17.017557 BFGS: 76 14:47:10 905.480074 16.982031 BFGS: 77 14:47:11 900.908199 16.947227 BFGS: 78 14:47:11 896.103803 16.914680 BFGS: 79 14:47:11 891.153342 16.882233 BFGS: 80 14:47:11 886.249169 16.847548 BFGS: 81 14:47:12 881.560698 16.809309 BFGS: 82 14:47:12 877.136644 16.768228 BFGS: 83 14:47:12 873.034928 16.723875 BFGS: 84 14:47:12 869.209020 16.677109 BFGS: 85 14:47:12 865.649964 16.629833 BFGS: 86 14:47:12 862.379929 16.582803 BFGS: 87 14:47:12 859.318936 16.536092 BFGS: 88 14:47:12 856.413550 16.489724 BFGS: 89 14:47:13 853.627147 16.443703 BFGS: 90 14:47:13 850.933878 16.398023 BFGS: 91 14:47:13 848.314989 16.352675 BFGS: 92 14:47:13 845.756549 16.307647 BFGS: 93 14:47:13 843.247998 16.262924 BFGS: 94 14:47:13 840.781200 16.218650 BFGS: 95 14:47:13 838.350656 16.174796 BFGS: 96 14:47:13 835.951888 16.131216 BFGS: 97 14:47:13 833.580561 16.087891 BFGS: 98 14:47:13 831.233193 16.044807 BFGS: 99 14:47:13 828.906970 16.001948 BFGS: 100 14:47:13 826.599600 15.959302 BFGS: 101 14:47:13 824.309205 15.916855 BFGS: 102 14:47:14 822.034238 15.874596 BFGS: 103 14:47:14 819.773415 15.832516 BFGS: 104 14:47:14 817.525666 15.790604 BFGS: 105 14:47:14 815.290093 15.748852 BFGS: 106 14:47:14 813.065937 15.707252 BFGS: 107 14:47:14 810.852555 15.665797 BFGS: 108 14:47:14 808.649397 15.624481 BFGS: 109 14:47:14 806.455989 15.583297 BFGS: 110 14:47:14 804.271924 15.542241 BFGS: 111 14:47:14 802.096844 15.501308 BFGS: 112 14:47:14 799.930440 15.460492 BFGS: 113 14:47:15 797.772437 15.419791 BFGS: 114 14:47:15 795.622593 15.379200 BFGS: 115 14:47:15 793.480692 15.338716 BFGS: 116 14:47:15 791.346543 15.298336 BFGS: 117 14:47:15 789.219972 15.258058 BFGS: 118 14:47:15 787.100822 15.217878 BFGS: 119 14:47:15 784.988951 15.177794 BFGS: 120 14:47:15 782.884231 15.137805 BFGS: 121 14:47:15 780.786542 15.097908 BFGS: 122 14:47:15 778.695776 15.058101 BFGS: 123 14:47:15 776.611832 15.018383 BFGS: 124 14:47:15 774.534617 14.978752 BFGS: 125 14:47:16 772.464043 14.939206 BFGS: 126 14:47:16 770.400030 14.899745 BFGS: 127 14:47:16 768.342501 14.860366 BFGS: 128 14:47:16 766.291386 14.821069 BFGS: 129 14:47:16 764.246616 14.781853 BFGS: 130 14:47:16 762.208127 14.742715 BFGS: 131 14:47:16 760.175859 14.703657 BFGS: 132 14:47:16 758.149754 14.664676 BFGS: 133 14:47:16 756.129756 14.625771 BFGS: 134 14:47:17 754.115812 14.586942 BFGS: 135 14:47:17 752.107871 14.548188 BFGS: 136 14:47:17 750.105884 14.509509 BFGS: 137 14:47:17 748.109803 14.470902 BFGS: 138 14:47:17 746.119582 14.432369 BFGS: 139 14:47:17 744.135176 14.393907 BFGS: 140 14:47:17 742.156542 14.355516 BFGS: 141 14:47:17 740.183637 14.317197 BFGS: 142 14:47:18 738.216418 14.278947 BFGS: 143 14:47:18 736.254846 14.240766 BFGS: 144 14:47:18 734.298880 14.202655 BFGS: 145 14:47:18 732.348480 14.164612 BFGS: 146 14:47:18 730.403607 14.126636 BFGS: 147 14:47:18 728.464222 14.088727 BFGS: 148 14:47:19 726.530287 14.050885 BFGS: 149 14:47:19 724.601763 14.013109 BFGS: 150 14:47:19 722.678613 13.975399 BFGS: 151 14:47:19 720.760798 13.937753 BFGS: 152 14:47:19 718.848280 13.900171 BFGS: 153 14:47:19 716.941022 13.862653 BFGS: 154 14:47:19 715.038985 13.825198 BFGS: 155 14:47:19 713.142130 13.787806 BFGS: 156 14:47:19 711.250420 13.750476 BFGS: 157 14:47:19 709.363814 13.713207 BFGS: 158 14:47:19 707.482273 13.675999 BFGS: 159 14:47:19 705.605758 13.638851 BFGS: 160 14:47:20 703.734227 13.601762 BFGS: 161 14:47:20 701.867639 13.564732 BFGS: 162 14:47:20 700.005952 13.527761 BFGS: 163 14:47:20 698.149123 13.490846 BFGS: 164 14:47:20 696.297109 13.453989 BFGS: 165 14:47:20 694.449863 13.417187 BFGS: 166 14:47:20 692.607341 13.380440 BFGS: 167 14:47:20 690.769474 13.344115 BFGS: 168 14:47:20 688.937437 13.307905 BFGS: 169 14:47:20 687.111034 13.271734 BFGS: 170 14:47:20 685.289859 13.235604 BFGS: 171 14:47:21 683.473606 13.199518 BFGS: 172 14:47:21 681.662010 13.165206 BFGS: 173 14:47:21 679.859687 13.131396 BFGS: 174 14:47:21 678.066244 13.097733 BFGS: 175 14:47:21 676.280407 13.064197 BFGS: 176 14:47:21 674.501234 13.030772 BFGS: 177 14:47:21 672.728026 12.997446 BFGS: 178 14:47:21 670.960254 12.964207 BFGS: 179 14:47:21 669.197515 12.931048 BFGS: 180 14:47:21 667.439496 12.897960 BFGS: 181 14:47:21 665.685946 12.864937 BFGS: 182 14:47:21 663.936651 12.831974 BFGS: 183 14:47:21 662.190930 12.799088 BFGS: 184 14:47:22 660.448048 12.766298 BFGS: 185 14:47:22 658.707978 12.733585 BFGS: 186 14:47:22 656.970679 12.700933 BFGS: 187 14:47:22 655.236093 12.668826 BFGS: 188 14:47:22 653.503050 12.636748 BFGS: 189 14:47:22 651.771762 12.604672 BFGS: 190 14:47:22 650.042405 12.572593 BFGS: 191 14:47:22 648.315076 12.540509 BFGS: 192 14:47:22 646.589812 12.508416 BFGS: 193 14:47:22 644.866601 12.476309 BFGS: 194 14:47:22 643.145393 12.444184 BFGS: 195 14:47:22 641.426104 12.412036 BFGS: 196 14:47:22 639.708154 12.379843 BFGS: 197 14:47:23 637.989484 12.347527 BFGS: 198 14:47:23 636.270329 12.315101 BFGS: 199 14:47:23 634.550820 12.282573 BFGS: 200 14:47:23 632.831013 12.249947 BFGS: 201 14:47:23 631.110899 12.217224 BFGS: 202 14:47:23 629.390418 12.184403 BFGS: 203 14:47:23 627.669472 12.151479 BFGS: 204 14:47:23 625.947929 12.118449 BFGS: 205 14:47:23 624.225634 12.085305 BFGS: 206 14:47:23 622.502412 12.052040 BFGS: 207 14:47:23 620.778076 12.018647 BFGS: 208 14:47:23 619.052434 11.985117 BFGS: 209 14:47:23 617.325288 11.951442 BFGS: 210 14:47:23 615.596447 11.917611 BFGS: 211 14:47:24 613.865706 11.884454 BFGS: 212 14:47:24 612.130248 11.854900 BFGS: 213 14:47:24 610.385580 11.825077 BFGS: 214 14:47:24 608.636503 11.795074 BFGS: 215 14:47:24 606.886585 11.764961 BFGS: 216 14:47:24 605.136638 11.734754 BFGS: 217 14:47:24 603.387192 11.704457 BFGS: 218 14:47:24 601.638656 11.674074 BFGS: 219 14:47:24 599.891338 11.643608 BFGS: 220 14:47:24 598.145479 11.613061 BFGS: 221 14:47:24 596.401265 11.582435 BFGS: 222 14:47:24 594.658841 11.551731 BFGS: 223 14:47:24 592.918326 11.520951 BFGS: 224 14:47:24 591.179814 11.490094 BFGS: 225 14:47:24 589.443386 11.459162 BFGS: 226 14:47:24 587.709107 11.428155 BFGS: 227 14:47:25 585.977037 11.397072 BFGS: 228 14:47:25 584.247226 11.365915 BFGS: 229 14:47:25 582.519707 11.334682 BFGS: 230 14:47:25 580.795932 11.303428 BFGS: 231 14:47:25 579.076028 11.273637 BFGS: 232 14:47:25 577.361193 11.243929 BFGS: 233 14:47:25 575.651311 11.214238 BFGS: 234 14:47:25 573.946285 11.184551 BFGS: 235 14:47:25 572.246054 11.154861 BFGS: 236 14:47:25 570.550584 11.125160 BFGS: 237 14:47:25 568.859859 11.095443 BFGS: 238 14:47:25 567.173879 11.065705 BFGS: 239 14:47:25 565.492653 11.035942 BFGS: 240 14:47:26 563.816194 11.006152 BFGS: 241 14:47:26 562.144507 10.976408 BFGS: 242 14:47:26 560.476254 10.946574 BFGS: 243 14:47:26 558.811679 10.916649 BFGS: 244 14:47:26 557.151138 10.886645 BFGS: 245 14:47:26 555.494881 10.856574 BFGS: 246 14:47:26 553.843087 10.826440 BFGS: 247 14:47:26 552.195891 10.796250 BFGS: 248 14:47:26 550.553396 10.766006 BFGS: 249 14:47:26 548.915342 10.738585 BFGS: 250 14:47:26 547.290280 10.711533 BFGS: 251 14:47:26 545.676029 10.684667 BFGS: 252 14:47:26 544.070562 10.657944 BFGS: 253 14:47:27 542.470795 10.631361 BFGS: 254 14:47:27 540.875512 10.604892 BFGS: 255 14:47:27 539.284398 10.578507 BFGS: 256 14:47:27 537.697252 10.552210 BFGS: 257 14:47:27 536.113949 10.526977 BFGS: 258 14:47:27 534.532915 10.501733 BFGS: 259 14:47:27 532.954692 10.476474 BFGS: 260 14:47:27 531.379645 10.451196 BFGS: 261 14:47:27 529.808024 10.425896 BFGS: 262 14:47:27 528.240009 10.400567 BFGS: 263 14:47:27 526.675734 10.375204 BFGS: 264 14:47:27 525.115305 10.349801 BFGS: 265 14:47:27 523.558808 10.324354 BFGS: 266 14:47:28 522.006319 10.298857 BFGS: 267 14:47:28 520.457904 10.273305 BFGS: 268 14:47:28 518.913624 10.247759 BFGS: 269 14:47:28 517.373267 10.223625 BFGS: 270 14:47:28 515.837355 10.199406 BFGS: 271 14:47:28 514.305662 10.175096 BFGS: 272 14:47:28 512.778067 10.150687 BFGS: 273 14:47:28 511.254520 10.126177 BFGS: 274 14:47:28 509.735011 10.101562 BFGS: 275 14:47:28 508.219559 10.076842 BFGS: 276 14:47:28 506.708195 10.052015 BFGS: 277 14:47:28 505.200963 10.027080 BFGS: 278 14:47:28 503.697908 10.002036 BFGS: 279 14:47:28 502.199149 9.977892 BFGS: 280 14:47:29 500.703242 9.953890 BFGS: 281 14:47:29 499.210340 9.929685 BFGS: 282 14:47:29 497.721133 9.905308 BFGS: 283 14:47:29 496.236067 9.880776 BFGS: 284 14:47:29 494.755432 9.856102 BFGS: 285 14:47:29 493.279418 9.831294 BFGS: 286 14:47:29 491.808152 9.806358 BFGS: 287 14:47:29 490.341715 9.781297 BFGS: 288 14:47:29 488.880162 9.756114 BFGS: 289 14:47:29 487.423526 9.730810 BFGS: 290 14:47:29 485.971829 9.705386 BFGS: 291 14:47:29 484.525078 9.679844 BFGS: 292 14:47:29 483.083275 9.654183 BFGS: 293 14:47:29 481.646413 9.628405 BFGS: 294 14:47:30 480.214480 9.602509 BFGS: 295 14:47:30 478.787458 9.576497 BFGS: 296 14:47:30 477.365325 9.550368 BFGS: 297 14:47:30 475.948052 9.524123 BFGS: 298 14:47:30 474.535607 9.497762 BFGS: 299 14:47:30 473.127953 9.471286 BFGS: 300 14:47:30 471.725048 9.444695 BFGS: 301 14:47:30 470.326846 9.417988 BFGS: 302 14:47:30 468.933296 9.391167 BFGS: 303 14:47:30 467.544200 9.364563 BFGS: 304 14:47:30 466.164223 9.338067 BFGS: 305 14:47:30 464.791600 9.311612 BFGS: 306 14:47:30 463.425105 9.285154 BFGS: 307 14:47:30 462.063954 9.258666 BFGS: 308 14:47:31 460.707617 9.232130 BFGS: 309 14:47:31 459.355714 9.205533 BFGS: 310 14:47:31 458.007956 9.178865 BFGS: 311 14:47:31 456.664106 9.152119 BFGS: 312 14:47:31 455.323959 9.125290 BFGS: 313 14:47:31 453.987330 9.098372 BFGS: 314 14:47:31 452.654045 9.071362 BFGS: 315 14:47:31 451.323936 9.044255 BFGS: 316 14:47:31 449.996838 9.017051 BFGS: 317 14:47:31 448.672587 8.989744 BFGS: 318 14:47:31 447.351020 8.962334 BFGS: 319 14:47:31 446.031970 8.934817 BFGS: 320 14:47:31 444.715272 8.907193 BFGS: 321 14:47:31 443.400753 8.879458 BFGS: 322 14:47:32 442.088242 8.851612 BFGS: 323 14:47:32 440.777562 8.823652 BFGS: 324 14:47:32 439.468533 8.795577 BFGS: 325 14:47:32 438.160970 8.767385 BFGS: 326 14:47:32 436.854688 8.739074 BFGS: 327 14:47:32 435.549494 8.710644 BFGS: 328 14:47:32 434.245195 8.682093 BFGS: 329 14:47:32 432.941594 8.653418 BFGS: 330 14:47:32 431.638466 8.624728 BFGS: 331 14:47:32 430.334313 8.596313 BFGS: 332 14:47:32 429.026706 8.567892 BFGS: 333 14:47:32 427.716220 8.539446 BFGS: 334 14:47:32 426.403460 8.510957 BFGS: 335 14:47:33 425.092337 8.485621 BFGS: 336 14:47:33 423.782156 8.460307 BFGS: 337 14:47:33 422.472703 8.434906 BFGS: 338 14:47:33 421.163861 8.409409 BFGS: 339 14:47:33 419.855504 8.383805 BFGS: 340 14:47:33 418.547493 8.358085 BFGS: 341 14:47:33 417.239719 8.332242 BFGS: 342 14:47:33 415.931143 8.306214 BFGS: 343 14:47:33 414.620359 8.279941 BFGS: 344 14:47:33 413.307641 8.253445 BFGS: 345 14:47:33 411.993095 8.226740 BFGS: 346 14:47:34 410.676728 8.199832 BFGS: 347 14:47:34 409.358484 8.172724 BFGS: 348 14:47:34 408.038269 8.150682 BFGS: 349 14:47:34 406.715964 8.137626 BFGS: 350 14:47:34 405.391431 8.124474 BFGS: 351 14:47:34 404.064520 8.111222 BFGS: 352 14:47:34 402.735069 8.097862 BFGS: 353 14:47:34 401.402924 8.084705 BFGS: 354 14:47:34 400.068738 8.072053 BFGS: 355 14:47:34 398.733508 8.059246 BFGS: 356 14:47:34 397.396562 8.046283 BFGS: 357 14:47:34 396.057395 8.033160 BFGS: 358 14:47:34 394.715596 8.019873 BFGS: 359 14:47:34 393.370815 8.006416 BFGS: 360 14:47:35 392.022737 7.992783 BFGS: 361 14:47:35 390.671073 7.978965 BFGS: 362 14:47:35 389.315553 7.964952 BFGS: 363 14:47:35 387.955901 7.951113 BFGS: 364 14:47:35 386.592441 7.938364 BFGS: 365 14:47:35 385.227989 7.925571 BFGS: 366 14:47:35 383.860926 7.912669 BFGS: 367 14:47:35 382.490264 7.899612 BFGS: 368 14:47:35 381.115392 7.886365 BFGS: 369 14:47:35 379.735947 7.872898 BFGS: 370 14:47:35 378.351730 7.859187 BFGS: 371 14:47:36 376.962668 7.845210 BFGS: 372 14:47:36 375.568788 7.830948 BFGS: 373 14:47:36 374.170200 7.816384 BFGS: 374 14:47:36 372.767094 7.801503 BFGS: 375 14:47:36 371.359725 7.786289 BFGS: 376 14:47:36 369.948410 7.770732 BFGS: 377 14:47:36 368.533403 7.754822 BFGS: 378 14:47:36 367.112729 7.738492 BFGS: 379 14:47:36 365.686790 7.721732 BFGS: 380 14:47:36 364.257346 7.704577 BFGS: 381 14:47:36 362.825585 7.687046 BFGS: 382 14:47:37 361.392397 7.669150 BFGS: 383 14:47:37 359.958515 7.650900 BFGS: 384 14:47:37 358.524589 7.632303 BFGS: 385 14:47:37 357.091224 7.613365 BFGS: 386 14:47:37 355.659000 7.594093 BFGS: 387 14:47:37 354.228482 7.574496 BFGS: 388 14:47:37 352.800227 7.554579 BFGS: 389 14:47:37 351.374782 7.534352 BFGS: 390 14:47:37 349.952686 7.513823 BFGS: 391 14:47:37 348.534470 7.492999 BFGS: 392 14:47:37 347.120654 7.471889 BFGS: 393 14:47:38 345.711748 7.450503 BFGS: 394 14:47:38 344.308250 7.428848 BFGS: 395 14:47:38 342.910644 7.406934 BFGS: 396 14:47:38 341.519402 7.384769 BFGS: 397 14:47:38 340.134981 7.362362 BFGS: 398 14:47:38 338.757789 7.339722 BFGS: 399 14:47:38 337.386854 7.316859 BFGS: 400 14:47:38 336.022640 7.293793 BFGS: 401 14:47:39 334.665321 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14:48:23 107.837838 3.223172 BFGS: 785 14:48:23 107.441780 3.214731 BFGS: 786 14:48:23 107.047939 3.206206 BFGS: 787 14:48:23 106.656308 3.197601 BFGS: 788 14:48:23 106.266862 3.188916 BFGS: 789 14:48:24 105.879764 3.181276 BFGS: 790 14:48:24 105.495001 3.174013 BFGS: 791 14:48:24 105.113097 3.166671 BFGS: 792 14:48:24 104.733578 3.159191 BFGS: 793 14:48:24 104.356428 3.151679 BFGS: 794 14:48:24 103.981367 3.144069 BFGS: 795 14:48:24 103.608464 3.136445 BFGS: 796 14:48:24 103.237538 3.128746 BFGS: 797 14:48:25 102.868692 3.121038 BFGS: 798 14:48:25 102.501806 3.113268 BFGS: 799 14:48:25 102.136989 3.105492 BFGS: 800 14:48:25 101.774164 3.097663 BFGS: 801 14:48:25 101.413440 3.089827 BFGS: 802 14:48:25 101.054764 3.081944 BFGS: 803 14:48:25 100.698239 3.074053 BFGS: 804 14:48:26 100.343833 3.066121 BFGS: 805 14:48:26 99.991640 3.058179 BFGS: 806 14:48:26 99.641642 3.050199 BFGS: 807 14:48:26 99.293922 3.042209 BFGS: 808 14:48:26 98.948471 3.034184 BFGS: 809 14:48:26 98.605364 3.026147 BFGS: 810 14:48:26 98.264599 3.018078 BFGS: 811 14:48:26 97.926239 3.009996 BFGS: 812 14:48:27 97.590288 3.001884 BFGS: 813 14:48:27 97.256800 2.993757 BFGS: 814 14:48:27 96.925782 2.985603 BFGS: 815 14:48:27 96.597279 2.977434 BFGS: 816 14:48:27 96.271299 2.969240 BFGS: 817 14:48:27 95.947880 2.961029 BFGS: 818 14:48:27 95.627030 2.952794 BFGS: 819 14:48:28 95.308781 2.944543 BFGS: 820 14:48:28 94.993140 2.936269 BFGS: 821 14:48:28 94.680133 2.927979 BFGS: 822 14:48:28 94.369768 2.919667 BFGS: 823 14:48:28 94.062064 2.911339 BFGS: 824 14:48:28 93.757027 2.902990 BFGS: 825 14:48:28 93.454673 2.894624 BFGS: 826 14:48:28 93.155007 2.886239 BFGS: 827 14:48:29 92.858040 2.916034 BFGS: 828 14:48:29 92.563776 2.949642 BFGS: 829 14:48:29 92.272223 2.983422 BFGS: 830 14:48:29 91.983383 3.017401 BFGS: 831 14:48:29 91.697262 3.051566 BFGS: 832 14:48:30 91.413861 3.085941 BFGS: 833 14:48:30 91.133182 3.120517 BFGS: 834 14:48:30 90.855225 3.155313 BFGS: 835 14:48:30 90.579966 3.190325 BFGS: 836 14:48:30 90.307196 3.224971 BFGS: 837 14:48:30 90.036943 3.259065 BFGS: 838 14:48:30 89.769009 3.293962 BFGS: 839 14:48:30 89.503505 3.328499 BFGS: 840 14:48:30 89.240300 3.363577 BFGS: 841 14:48:30 88.979459 3.398444 BFGS: 842 14:48:30 88.720895 3.433696 BFGS: 843 14:48:31 88.464649 3.468848 BFGS: 844 14:48:31 88.210663 3.504294 BFGS: 845 14:48:31 87.958965 3.539722 BFGS: 846 14:48:31 87.709518 3.575393 BFGS: 847 14:48:31 87.462339 3.611105 BFGS: 848 14:48:31 87.217406 3.647033 BFGS: 849 14:48:31 86.974729 3.683047 BFGS: 850 14:48:31 86.734296 3.719264 BFGS: 851 14:48:32 86.496113 3.755601 BFGS: 852 14:48:32 86.260174 3.792136 BFGS: 853 14:48:32 86.026482 3.828816 BFGS: 854 14:48:32 85.795035 3.865695 BFGS: 855 14:48:32 85.565835 3.902738 BFGS: 856 14:48:32 85.338879 3.939984 BFGS: 857 14:48:32 85.114172 3.977409 BFGS: 858 14:48:33 84.891711 4.015040 BFGS: 859 14:48:33 84.671499 4.052863 BFGS: 860 14:48:33 84.453534 4.090896 BFGS: 861 14:48:33 84.237819 4.129130 BFGS: 862 14:48:33 84.024351 4.167577 BFGS: 863 14:48:33 83.813132 4.206232 BFGS: 864 14:48:33 83.604161 4.245103 BFGS: 865 14:48:34 83.397438 4.284187 BFGS: 866 14:48:34 83.192962 4.323489 BFGS: 867 14:48:34 82.990732 4.363007 BFGS: 868 14:48:34 82.790747 4.402744 BFGS: 869 14:48:34 82.593004 4.442699 BFGS: 870 14:48:34 82.397502 4.482872 BFGS: 871 14:48:34 82.204239 4.523262 BFGS: 872 14:48:34 82.013211 4.563869 BFGS: 873 14:48:34 81.824415 4.604692 BFGS: 874 14:48:35 81.637847 4.645729 BFGS: 875 14:48:35 81.453503 4.686979 BFGS: 876 14:48:35 81.271379 4.728439 BFGS: 877 14:48:35 81.091468 4.770107 BFGS: 878 14:48:35 80.913765 4.811980 BFGS: 879 14:48:35 80.738263 4.854056 BFGS: 880 14:48:35 80.564955 4.896330 BFGS: 881 14:48:35 80.393833 4.938798 BFGS: 882 14:48:35 80.224888 4.981457 BFGS: 883 14:48:35 80.058110 5.024303 BFGS: 884 14:48:35 79.893489 5.067330 BFGS: 885 14:48:36 79.731015 5.110533 BFGS: 886 14:48:36 79.570674 5.153907 BFGS: 887 14:48:36 79.412454 5.197446 BFGS: 888 14:48:36 79.256341 5.241143 BFGS: 889 14:48:36 79.102319 5.284993 BFGS: 890 14:48:36 78.950372 5.328987 BFGS: 891 14:48:36 78.800484 5.373120 BFGS: 892 14:48:36 78.652635 5.417383 BFGS: 893 14:48:36 78.506805 5.461768 BFGS: 894 14:48:37 78.362974 5.506268 BFGS: 895 14:48:37 78.221122 5.550872 BFGS: 896 14:48:37 78.081233 5.595806 BFGS: 897 14:48:37 77.943282 5.640956 BFGS: 898 14:48:37 77.807233 5.686351 BFGS: 899 14:48:37 77.673055 5.731880 BFGS: 900 14:48:37 77.540714 5.777572 BFGS: 901 14:48:37 77.410179 5.823342 BFGS: 902 14:48:37 77.281412 5.869212 BFGS: 903 14:48:38 77.154378 5.915114 BFGS: 904 14:48:38 77.029038 5.961065 BFGS: 905 14:48:38 76.905353 6.007007 BFGS: 906 14:48:38 76.783280 6.052952 BFGS: 907 14:48:38 76.662777 6.098851 BFGS: 908 14:48:38 76.543795 6.144710 BFGS: 909 14:48:38 76.426288 6.190486 BFGS: 910 14:48:39 76.310205 6.236181 BFGS: 911 14:48:39 76.195495 6.281756 BFGS: 912 14:48:39 76.082101 6.327211 BFGS: 913 14:48:39 75.969969 6.372509 BFGS: 914 14:48:39 75.859039 6.417648 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14:48:43 73.051958 7.502472 BFGS: 942 14:48:43 72.945385 7.531344 BFGS: 943 14:48:43 72.838248 7.558736 BFGS: 944 14:48:43 72.730775 7.583467 BFGS: 945 14:48:43 72.622909 7.606582 BFGS: 946 14:48:44 72.514646 7.627944 BFGS: 947 14:48:44 72.405953 7.647990 BFGS: 948 14:48:44 72.296812 7.666743 BFGS: 949 14:48:44 72.187197 7.684406 BFGS: 950 14:48:44 72.077084 7.701031 BFGS: 951 14:48:44 71.966448 7.716723 BFGS: 952 14:48:44 71.855266 7.731528 BFGS: 953 14:48:44 71.743532 7.745508 BFGS: 954 14:48:44 71.631440 7.758107 BFGS: 955 14:48:44 71.518852 7.769505 BFGS: 956 14:48:44 71.405505 7.782246 BFGS: 957 14:48:45 71.291411 7.794150 BFGS: 958 14:48:45 71.176437 7.806351 BFGS: 959 14:48:45 71.060569 7.817907 BFGS: 960 14:48:45 70.943589 7.829467 BFGS: 961 14:48:45 70.826019 7.843335 BFGS: 962 14:48:45 70.708165 7.854722 BFGS: 963 14:48:45 70.589829 7.866386 BFGS: 964 14:48:46 70.471067 7.875940 BFGS: 965 14:48:46 70.351817 7.882645 BFGS: 966 14:48:46 70.232148 7.889463 BFGS: 967 14:48:47 70.112000 7.896345 BFGS: 968 14:48:47 69.991328 7.903125 BFGS: 969 14:48:47 69.870090 7.909756 BFGS: 970 14:48:47 69.748249 7.916277 BFGS: 971 14:48:47 69.625770 7.922683 BFGS: 972 14:48:47 69.502623 7.928892 BFGS: 973 14:48:48 69.378778 7.934882 BFGS: 974 14:48:48 69.254209 7.940622 BFGS: 975 14:48:48 69.128894 7.946099 BFGS: 976 14:48:48 69.002810 7.951300 BFGS: 977 14:48:48 68.875938 7.956221 BFGS: 978 14:48:48 68.748259 7.960857 BFGS: 979 14:48:49 68.619757 7.965206 BFGS: 980 14:48:49 68.490414 7.969267 BFGS: 981 14:48:49 68.360217 7.973041 BFGS: 982 14:48:49 68.229149 7.976528 BFGS: 983 14:48:50 68.097199 7.979729 BFGS: 984 14:48:50 67.964353 7.982647 BFGS: 985 14:48:50 67.830598 7.985282 BFGS: 986 14:48:50 67.695925 7.987637 BFGS: 987 14:48:50 67.560322 7.989714 BFGS: 988 14:48:50 67.423778 7.991515 BFGS: 989 14:48:50 67.286286 7.993041 BFGS: 990 14:48:51 67.147835 7.994296 BFGS: 991 14:48:51 67.008419 7.995280 BFGS: 992 14:48:51 66.868028 7.995997 BFGS: 993 14:48:51 66.726657 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62.695556 7.920522 BFGS: 1020 14:48:57 62.526801 7.914425 BFGS: 1021 14:48:57 62.357052 7.908105 BFGS: 1022 14:48:57 62.186315 7.901563 BFGS: 1023 14:48:57 62.014593 7.894802 BFGS: 1024 14:48:58 61.841877 7.887821 BFGS: 1025 14:48:58 61.668309 7.880352 BFGS: 1026 14:48:58 61.493972 7.872713 BFGS: 1027 14:48:58 61.318865 7.864948 BFGS: 1028 14:48:58 61.142996 7.857016 BFGS: 1029 14:48:59 60.966367 7.848926 BFGS: 1030 14:48:59 60.788983 7.840662 BFGS: 1031 14:48:59 60.610847 7.832226 BFGS: 1032 14:48:59 60.431964 7.823611 BFGS: 1033 14:48:59 60.252338 7.814820 BFGS: 1034 14:48:59 60.071975 7.805852 BFGS: 1035 14:48:59 59.890878 7.796709 BFGS: 1036 14:49:00 59.709053 7.787391 BFGS: 1037 14:49:00 59.526506 7.777902 BFGS: 1038 14:49:00 59.343241 7.768244 BFGS: 1039 14:49:00 59.159265 7.758418 BFGS: 1040 14:49:00 58.974584 7.748427 BFGS: 1041 14:49:00 58.789202 7.738274 BFGS: 1042 14:49:00 58.603127 7.727959 BFGS: 1043 14:49:00 58.416365 7.717487 BFGS: 1044 14:49:00 58.228922 7.706857 BFGS: 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BFGS: 1457 14:50:03 1.744902 1.047180 BFGS: 1458 14:50:03 1.709873 1.036252 BFGS: 1459 14:50:03 1.675254 1.025350 BFGS: 1460 14:50:03 1.641045 1.014475 BFGS: 1461 14:50:03 1.607245 1.003627 BFGS: 1462 14:50:04 1.573852 0.992805 BFGS: 1463 14:50:04 1.540866 0.982009 BFGS: 1464 14:50:04 1.508287 0.971239 BFGS: 1465 14:50:04 1.476113 0.960495 BFGS: 1466 14:50:05 1.444344 0.949776 BFGS: 1467 14:50:05 1.412979 0.939082 BFGS: 1468 14:50:05 1.382017 0.928413 BFGS: 1469 14:50:05 1.351457 0.917769 BFGS: 1470 14:50:05 1.321299 0.907149 BFGS: 1471 14:50:05 1.291541 0.896554 BFGS: 1472 14:50:05 1.262184 0.885983 BFGS: 1473 14:50:06 1.233226 0.875435 BFGS: 1474 14:50:06 1.204666 0.864912 BFGS: 1475 14:50:06 1.176522 0.854435 BFGS: 1476 14:50:06 1.148791 0.843974 BFGS: 1477 14:50:06 1.121468 0.833516 BFGS: 1478 14:50:06 1.094550 0.823060 BFGS: 1479 14:50:06 1.068033 0.812608 BFGS: 1480 14:50:06 1.041911 0.802162 BFGS: 1481 14:50:07 1.016175 0.791710 BFGS: 1482 14:50:07 0.990824 0.781254 BFGS: 1483 14:50:07 0.965854 0.770802 BFGS: 1484 14:50:07 0.941260 0.760353 BFGS: 1485 14:50:07 0.917040 0.749903 BFGS: 1486 14:50:07 0.893189 0.739453 BFGS: 1487 14:50:07 0.869704 0.729000 BFGS: 1488 14:50:07 0.846581 0.718544 BFGS: 1489 14:50:08 0.823819 0.708085 BFGS: 1490 14:50:08 0.801415 0.697621 BFGS: 1491 14:50:08 0.779365 0.687153 BFGS: 1492 14:50:08 0.757668 0.676681 BFGS: 1493 14:50:08 0.736321 0.666206 BFGS: 1494 14:50:08 0.715322 0.655728 BFGS: 1495 14:50:08 0.694673 0.645250 BFGS: 1496 14:50:08 0.674380 0.634776 BFGS: 1497 14:50:09 0.654440 0.624307 BFGS: 1498 14:50:09 0.634850 0.613843 BFGS: 1499 14:50:09 0.615609 0.603387 BFGS: 1500 14:50:09 0.596713 0.592938 BFGS: 1501 14:50:10 0.578162 0.582498 BFGS: 1502 14:50:10 0.559952 0.572068 BFGS: 1503 14:50:10 0.542081 0.561647 BFGS: 1504 14:50:10 0.524548 0.551239 BFGS: 1505 14:50:10 0.507350 0.540842 BFGS: 1506 14:50:10 0.490485 0.530459 BFGS: 1507 14:50:11 0.473951 0.520090 BFGS: 1508 14:50:11 0.457747 0.509736 BFGS: 1509 14:50:11 0.441869 0.499398 BFGS: 1510 14:50:11 0.426317 0.489076 BFGS: 1511 14:50:11 0.411088 0.478772 BFGS: 1512 14:50:11 0.396181 0.468487 BFGS: 1513 14:50:11 0.381593 0.458221 BFGS: 1514 14:50:11 0.367322 0.447975 BFGS: 1515 14:50:11 0.353367 0.437749 BFGS: 1516 14:50:11 0.339725 0.427545 BFGS: 1517 14:50:11 0.326395 0.417363 BFGS: 1518 14:50:11 0.313375 0.407203 BFGS: 1519 14:50:11 0.300663 0.397067 BFGS: 1520 14:50:11 0.288257 0.386956 BFGS: 1521 14:50:12 0.276156 0.376868 BFGS: 1522 14:50:12 0.264356 0.366806 BFGS: 1523 14:50:12 0.252857 0.356770 BFGS: 1524 14:50:12 0.241657 0.346760 BFGS: 1525 14:50:12 0.230754 0.336777 BFGS: 1526 14:50:12 0.220144 0.326822 BFGS: 1527 14:50:12 0.209826 0.316867 BFGS: 1528 14:50:12 0.199795 0.306936 BFGS: 1529 14:50:12 0.190049 0.297042 BFGS: 1530 14:50:12 0.180585 0.287190 BFGS: 1531 14:50:12 0.171402 0.277381 BFGS: 1532 14:50:12 0.162498 0.267616 BFGS: 1533 14:50:12 0.153870 0.257895 BFGS: 1534 14:50:13 0.145518 0.248216 BFGS: 1535 14:50:13 0.137438 0.238579 BFGS: 1536 14:50:13 0.129630 0.228985 BFGS: 1537 14:50:13 0.122090 0.219433 BFGS: 1538 14:50:13 0.114815 0.209915 BFGS: 1539 14:50:13 0.107802 0.200430 BFGS: 1540 14:50:13 0.101048 0.190991 BFGS: 1541 14:50:13 0.094553 0.181602 BFGS: 1542 14:50:13 0.088314 0.172264 BFGS: 1543 14:50:13 0.082329 0.162979 BFGS: 1544 14:50:13 0.076597 0.153746 BFGS: 1545 14:50:13 0.071115 0.144566 BFGS: 1546 14:50:14 0.065882 0.135438 BFGS: 1547 14:50:14 0.060896 0.126363 BFGS: 1548 14:50:14 0.056155 0.117342 BFGS: 1549 14:50:14 0.051658 0.108373 BFGS: 1550 14:50:14 0.047402 0.099459 BFGS: 1551 14:50:15 0.043385 0.090600 BFGS: 1552 14:50:15 0.039607 0.081796 BFGS: 1553 14:50:15 0.036063 0.073048 BFGS: 1554 14:50:15 0.032749 0.064357 BFGS: 1555 14:50:15 0.029647 0.055704 BFGS: 1556 14:50:15 0.026745 0.047179 BFGS: 1557 14:50:15 0.024040 0.038797 BFGS: 1558 14:50:15 0.021526 0.030600 BFGS: 1559 14:50:15 0.019201 0.024821 BFGS: 1560 14:50:15 0.017062 0.023534 BFGS: 1561 14:50:15 0.015105 0.022246 BFGS: 1562 14:50:15 0.013327 0.020955 BFGS: 1563 14:50:15 0.011711 0.019659 BFGS: 1564 14:50:15 0.010208 0.018354 BFGS: 1565 14:50:16 0.008812 0.017041 BFGS: 1566 14:50:16 0.007521 0.015722 BFGS: 1567 14:50:16 0.006332 0.014402 BFGS: 1568 14:50:16 0.005246 0.013084 BFGS: 1569 14:50:16 0.004262 0.011769 BFGS: 1570 14:50:16 0.003381 0.010455 BFGS: 1571 14:50:16 0.002602 0.009144 BFGS: 1572 14:50:16 0.001926 0.007837 BFGS: 1573 14:50:16 0.001352 0.006532 BFGS: 1574 14:50:16 0.000880 0.005231 BFGS: 1575 14:50:17 0.000511 0.003933 BFGS: 1576 14:50:17 0.000243 0.002640 BFGS: 1577 14:50:17 0.000078 0.001352 BFGS: 1578 14:50:17 0.000011 0.001258 BFGS: 1579 14:50:17 0.000007 0.001111 BFGS: 1580 14:50:17 0.000002 0.000821 BFGS: 1581 14:50:17 0.000001 0.000483 BFGS: 1582 14:50:17 0.000000 0.000078 BFGS: 1583 14:50:18 -0.000000 0.000000 BFGS: 1584 14:50:18 -0.000000 0.000000 Minimization converged after 1584 steps. Maximum force component: 2.6160891634806406e-13 eV/Angstrom Maximum stress component: 6.642264501859456e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 4.12298268e-01] [1.37769491e-32 0.00000000e+00 9.12298268e-01] [1.00936514e-32 0.00000000e+00 5.87701732e-01] [3.81458493e-33 1.00365788e-32 8.77017319e-02] [3.33333333e-01 6.66666667e-01 3.36609153e-01] [6.66666667e-01 3.33333333e-01 8.36609153e-01] [6.66666667e-01 3.33333333e-01 6.63390847e-01] [3.33333333e-01 6.66666667e-01 1.63390847e-01] [4.60325473e-01 9.20650946e-01 2.50000000e-01] [7.93490540e-02 5.39674527e-01 2.50000000e-01] [4.60325473e-01 5.39674527e-01 2.50000000e-01] [5.39674527e-01 7.93490540e-02 7.50000000e-01] [9.20650946e-01 4.60325473e-01 7.50000000e-01] [5.39674527e-01 4.60325473e-01 7.50000000e-01] [9.14898956e-01 8.29797912e-01 2.50000000e-01] [1.70202088e-01 8.51010438e-02 2.50000000e-01] [9.14898956e-01 8.51010438e-02 2.50000000e-01] [8.51010438e-02 1.70202088e-01 7.50000000e-01] [8.29797912e-01 9.14898956e-01 7.50000000e-01] [8.51010438e-02 9.14898956e-01 7.50000000e-01] [4.61965188e-01 9.23930377e-01 4.23202613e-01] [7.60696233e-02 5.38034812e-01 4.23202613e-01] [4.61965188e-01 5.38034812e-01 4.23202613e-01] [5.38034812e-01 7.60696233e-02 9.23202613e-01] [9.23930377e-01 4.61965188e-01 9.23202613e-01] [5.38034812e-01 4.61965188e-01 9.23202613e-01] [9.23930377e-01 4.61965188e-01 5.76797387e-01] [5.38034812e-01 7.60696233e-02 5.76797387e-01] [5.38034812e-01 4.61965188e-01 5.76797387e-01] [7.60696233e-02 5.38034812e-01 7.67973871e-02] [4.61965188e-01 9.23930377e-01 7.67973871e-02] [4.61965188e-01 5.38034812e-01 7.67973871e-02] [7.51978485e-01 5.03956970e-01 1.63253969e-01] [4.96043030e-01 2.48021515e-01 1.63253969e-01] [7.51978485e-01 2.48021515e-01 1.63253969e-01] [2.48021515e-01 4.96043030e-01 6.63253969e-01] [5.03956970e-01 7.51978485e-01 6.63253969e-01] [2.48021515e-01 7.51978485e-01 6.63253969e-01] [5.03956970e-01 7.51978485e-01 8.36746031e-01] [2.48021515e-01 4.96043030e-01 8.36746031e-01] [2.48021515e-01 7.51978485e-01 8.36746031e-01] [4.96043030e-01 2.48021515e-01 3.36746031e-01] [7.51978485e-01 5.03956970e-01 3.36746031e-01] [7.51978485e-01 2.48021515e-01 3.36746031e-01] [2.54823389e-01 9.99988546e-01 9.23884172e-02] [1.14537919e-05 2.54834843e-01 9.23884172e-02] [7.45165157e-01 7.45176611e-01 9.23884172e-02] [7.45176611e-01 1.14537919e-05 5.92388417e-01] [9.99988546e-01 7.45165157e-01 5.92388417e-01] [2.54834843e-01 2.54823389e-01 5.92388417e-01] [9.99988546e-01 2.54823389e-01 9.07611583e-01] [2.54834843e-01 1.14537919e-05 9.07611583e-01] [7.45176611e-01 7.45165157e-01 9.07611583e-01] [1.14537919e-05 7.45176611e-01 4.07611583e-01] [7.45165157e-01 9.99988546e-01 4.07611583e-01] [2.54823389e-01 2.54834843e-01 4.07611583e-01] [7.45176611e-01 1.14537919e-05 9.07611583e-01] [9.99988546e-01 7.45165157e-01 9.07611583e-01] [2.54834843e-01 2.54823389e-01 9.07611583e-01] [2.54823389e-01 9.99988546e-01 4.07611583e-01] [1.14537919e-05 2.54834843e-01 4.07611583e-01] [7.45165157e-01 7.45176611e-01 4.07611583e-01] [1.14537919e-05 7.45176611e-01 9.23884172e-02] [7.45165157e-01 9.99988546e-01 9.23884172e-02] [2.54823389e-01 2.54834843e-01 9.23884172e-02] [9.99988546e-01 2.54823389e-01 5.92388417e-01] [2.54834843e-01 1.14537919e-05 5.92388417e-01] [7.45176611e-01 7.45165157e-01 5.92388417e-01]] cellpar = Cell([[21.58454624131329, 2.1504145619094659e-16, -1.1751080045882088e-36], [-10.792273120656645, 18.69276537413723, 1.9144729358350927e-35], [1.2199265780223786e-35, 2.0678906369142702e-35, 32.213195273890825]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.30804458e-13 2.26559967e-13 2.11570133e-49] [-2.61608916e-13 -2.60634445e-30 -2.35091492e-46] [ 1.30804458e-13 -2.26559967e-13 -2.32037859e-49] [-1.30804458e-13 -2.26559967e-13 -2.35329836e-46] [ 2.61608916e-13 2.60634445e-30 -2.67582751e-50] [-1.30804458e-13 2.26559967e-13 2.48353227e-49] [ 1.30804458e-13 2.26559967e-13 2.01658060e-49] [ 1.30804458e-13 -2.26559967e-13 -2.41949932e-49] [-2.61608916e-13 -2.60634445e-30 -2.35085866e-46] [-1.30804458e-13 -2.26559967e-13 -2.35324210e-46] [-1.30804458e-13 2.26559967e-13 2.38441154e-49] [ 2.61608916e-13 2.60634445e-30 -3.66703480e-50] [-1.30804458e-13 -2.26559967e-13 -2.01658060e-49] [ 2.61608916e-13 2.60634445e-30 2.35085866e-46] [-1.30804458e-13 2.26559967e-13 2.41949932e-49] [ 1.30804458e-13 2.26559967e-13 2.35324210e-46] [-2.61608916e-13 -2.60634445e-30 3.66703480e-50] [ 1.30804458e-13 -2.26559967e-13 -2.38441154e-49] [-1.30804458e-13 -2.26559967e-13 -2.11570133e-49] [-1.30804458e-13 2.26559967e-13 2.32037859e-49] [ 2.61608916e-13 2.60634445e-30 2.35091492e-46] [ 1.30804458e-13 2.26559967e-13 2.35329836e-46] [ 1.30804458e-13 -2.26559967e-13 -2.48353227e-49] [-2.61608916e-13 -2.60634445e-30 2.67582751e-50]] stress = [-6.64226450e-16 -6.64226450e-16 -1.46628786e-46 -2.71457512e-48 -2.01511441e-48 1.80656661e-31] energy per atom = -1.0449157878825003e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0