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 16:29:53 1148.346358 21.131310 BFGS: 1 16:29:53 1144.491278 21.046436 BFGS: 2 16:29:53 1140.821411 20.966593 BFGS: 3 16:29:53 1137.269567 20.890287 BFGS: 4 16:29:53 1133.801403 20.815652 BFGS: 5 16:29:54 1130.399571 20.742321 BFGS: 6 16:29:54 1127.051076 20.670020 BFGS: 7 16:29:54 1123.746892 20.598563 BFGS: 8 16:29:54 1120.480479 20.527817 BFGS: 9 16:29:54 1117.246862 20.460555 BFGS: 10 16:29:54 1114.040600 20.395609 BFGS: 11 16:29:54 1110.857923 20.331094 BFGS: 12 16:29:54 1107.696572 20.266958 BFGS: 13 16:29:54 1104.554708 20.203163 BFGS: 14 16:29:54 1101.430813 20.139910 BFGS: 15 16:29:54 1098.323420 20.077842 BFGS: 16 16:29:54 1095.231010 20.016081 BFGS: 17 16:29:54 1092.152548 19.957145 BFGS: 18 16:29:54 1089.088530 19.899792 BFGS: 19 16:29:55 1086.039215 19.843322 BFGS: 20 16:29:55 1083.003853 19.788726 BFGS: 21 16:29:55 1079.981500 19.734555 BFGS: 22 16:29:55 1076.971505 19.680604 BFGS: 23 16:29:55 1073.973447 19.626870 BFGS: 24 16:29:55 1070.986920 19.573351 BFGS: 25 16:29:55 1068.011527 19.520041 BFGS: 26 16:29:55 1065.046860 19.466937 BFGS: 27 16:29:55 1062.092497 19.414034 BFGS: 28 16:29:55 1059.147986 19.361326 BFGS: 29 16:29:55 1056.212821 19.309683 BFGS: 30 16:29:55 1053.286636 19.258787 BFGS: 31 16:29:55 1050.368537 19.208204 BFGS: 32 16:29:55 1047.456516 19.157691 BFGS: 33 16:29:55 1044.549480 19.107195 BFGS: 34 16:29:55 1041.646610 19.056742 BFGS: 35 16:29:55 1038.747057 19.006348 BFGS: 36 16:29:55 1035.849940 18.956019 BFGS: 37 16:29:55 1032.954356 18.905757 BFGS: 38 16:29:55 1030.059399 18.855559 BFGS: 39 16:29:55 1027.164193 18.805418 BFGS: 40 16:29:55 1024.267934 18.755324 BFGS: 41 16:29:55 1021.369942 18.705268 BFGS: 42 16:29:55 1018.469709 18.655238 BFGS: 43 16:29:55 1015.566957 18.605224 BFGS: 44 16:29:56 1012.661661 18.555219 BFGS: 45 16:29:56 1009.754064 18.505217 BFGS: 46 16:29:56 1006.844631 18.455216 BFGS: 47 16:29:56 1003.933926 18.405245 BFGS: 48 16:29:56 1001.022798 18.355333 BFGS: 49 16:29:56 998.110362 18.305430 BFGS: 50 16:29:56 995.196181 18.255524 BFGS: 51 16:29:56 992.278865 18.205594 BFGS: 52 16:29:56 989.354203 18.155583 BFGS: 53 16:29:56 986.415053 18.105393 BFGS: 54 16:29:56 983.451901 18.054935 BFGS: 55 16:29:56 980.471581 18.004325 BFGS: 56 16:29:56 977.484483 17.953782 BFGS: 57 16:29:56 974.486989 17.904236 BFGS: 58 16:29:56 971.473648 17.856263 BFGS: 59 16:29:56 968.437028 17.808425 BFGS: 60 16:29:56 965.367622 17.760659 BFGS: 61 16:29:56 962.253372 17.712861 BFGS: 62 16:29:56 959.080421 17.664872 BFGS: 63 16:29:56 955.835226 17.616491 BFGS: 64 16:29:56 952.507390 17.567507 BFGS: 65 16:29:56 949.091082 17.517742 BFGS: 66 16:29:56 945.583881 17.467072 BFGS: 67 16:29:56 941.984622 17.415418 BFGS: 68 16:29:56 938.292085 17.362937 BFGS: 69 16:29:56 934.508688 17.311544 BFGS: 70 16:29:57 930.638653 17.259442 BFGS: 71 16:29:57 926.681018 17.206531 BFGS: 72 16:29:57 922.633474 17.155407 BFGS: 73 16:29:57 918.493675 17.107003 BFGS: 74 16:29:57 914.260830 17.059575 BFGS: 75 16:29:57 909.925971 17.017557 BFGS: 76 16:29:57 905.480074 16.982031 BFGS: 77 16:29:57 900.908199 16.947227 BFGS: 78 16:29:57 896.103803 16.914680 BFGS: 79 16:29:57 891.153342 16.882233 BFGS: 80 16:29:57 886.249169 16.847548 BFGS: 81 16:29:57 881.560699 16.809309 BFGS: 82 16:29:57 877.136644 16.768228 BFGS: 83 16:29:57 873.034928 16.723875 BFGS: 84 16:29:57 869.209020 16.677109 BFGS: 85 16:29:57 865.649964 16.629833 BFGS: 86 16:29:57 862.379929 16.582803 BFGS: 87 16:29:57 859.318936 16.536092 BFGS: 88 16:29:58 856.413550 16.489724 BFGS: 89 16:29:58 853.627147 16.443703 BFGS: 90 16:29:58 850.933878 16.398023 BFGS: 91 16:29:58 848.314989 16.352675 BFGS: 92 16:29:58 845.756549 16.307647 BFGS: 93 16:29:58 843.247998 16.262924 BFGS: 94 16:29:58 840.781200 16.218650 BFGS: 95 16:29:58 838.350656 16.174796 BFGS: 96 16:29:58 835.951888 16.131216 BFGS: 97 16:29:58 833.580561 16.087891 BFGS: 98 16:29:58 831.233193 16.044807 BFGS: 99 16:29:58 828.906970 16.001948 BFGS: 100 16:29:58 826.599600 15.959302 BFGS: 101 16:29:58 824.309205 15.916855 BFGS: 102 16:29:58 822.034238 15.874596 BFGS: 103 16:29:58 819.773415 15.832516 BFGS: 104 16:29:58 817.525666 15.790604 BFGS: 105 16:29:58 815.290093 15.748852 BFGS: 106 16:29:58 813.065937 15.707252 BFGS: 107 16:29:59 810.852555 15.665797 BFGS: 108 16:29:59 808.649397 15.624481 BFGS: 109 16:29:59 806.455989 15.583297 BFGS: 110 16:29:59 804.271924 15.542241 BFGS: 111 16:29:59 802.096844 15.501308 BFGS: 112 16:29:59 799.930440 15.460492 BFGS: 113 16:29:59 797.772436 15.419791 BFGS: 114 16:29:59 795.622593 15.379200 BFGS: 115 16:29:59 793.480692 15.338716 BFGS: 116 16:29:59 791.346543 15.298336 BFGS: 117 16:29:59 789.219972 15.258058 BFGS: 118 16:29:59 787.100822 15.217878 BFGS: 119 16:29:59 784.988951 15.177794 BFGS: 120 16:29:59 782.884231 15.137805 BFGS: 121 16:29:59 780.786542 15.097908 BFGS: 122 16:29:59 778.695776 15.058101 BFGS: 123 16:29:59 776.611832 15.018383 BFGS: 124 16:29:59 774.534617 14.978752 BFGS: 125 16:29:59 772.464043 14.939206 BFGS: 126 16:29:59 770.400030 14.899745 BFGS: 127 16:29:59 768.342501 14.860366 BFGS: 128 16:29:59 766.291386 14.821069 BFGS: 129 16:29:59 764.246616 14.781853 BFGS: 130 16:29:59 762.208127 14.742715 BFGS: 131 16:29:59 760.175859 14.703657 BFGS: 132 16:29:59 758.149754 14.664676 BFGS: 133 16:29:59 756.129756 14.625771 BFGS: 134 16:29:59 754.115812 14.586942 BFGS: 135 16:29:59 752.107871 14.548188 BFGS: 136 16:29:59 750.105884 14.509509 BFGS: 137 16:29:59 748.109803 14.470902 BFGS: 138 16:30:00 746.119582 14.432369 BFGS: 139 16:30:00 744.135176 14.393907 BFGS: 140 16:30:00 742.156542 14.355516 BFGS: 141 16:30:00 740.183637 14.317197 BFGS: 142 16:30:00 738.216418 14.278947 BFGS: 143 16:30:00 736.254846 14.240766 BFGS: 144 16:30:00 734.298880 14.202655 BFGS: 145 16:30:00 732.348480 14.164612 BFGS: 146 16:30:00 730.403607 14.126636 BFGS: 147 16:30:00 728.464222 14.088727 BFGS: 148 16:30:00 726.530287 14.050885 BFGS: 149 16:30:00 724.601763 14.013109 BFGS: 150 16:30:00 722.678613 13.975399 BFGS: 151 16:30:00 720.760798 13.937753 BFGS: 152 16:30:00 718.848280 13.900171 BFGS: 153 16:30:00 716.941022 13.862653 BFGS: 154 16:30:00 715.038985 13.825198 BFGS: 155 16:30:00 713.142130 13.787806 BFGS: 156 16:30:00 711.250420 13.750476 BFGS: 157 16:30:00 709.363814 13.713207 BFGS: 158 16:30:00 707.482273 13.675999 BFGS: 159 16:30:00 705.605758 13.638851 BFGS: 160 16:30:00 703.734227 13.601762 BFGS: 161 16:30:00 701.867639 13.564732 BFGS: 162 16:30:00 700.005952 13.527761 BFGS: 163 16:30:00 698.149123 13.490846 BFGS: 164 16:30:00 696.297109 13.453989 BFGS: 165 16:30:00 694.449863 13.417187 BFGS: 166 16:30:00 692.607341 13.380440 BFGS: 167 16:30:00 690.769474 13.344115 BFGS: 168 16:30:00 688.937437 13.307905 BFGS: 169 16:30:00 687.111034 13.271734 BFGS: 170 16:30:00 685.289859 13.235604 BFGS: 171 16:30:00 683.473606 13.199518 BFGS: 172 16:30:00 681.662010 13.165206 BFGS: 173 16:30:00 679.859687 13.131396 BFGS: 174 16:30:00 678.066244 13.097733 BFGS: 175 16:30:00 676.280407 13.064197 BFGS: 176 16:30:00 674.501234 13.030772 BFGS: 177 16:30:00 672.728026 12.997446 BFGS: 178 16:30:00 670.960254 12.964207 BFGS: 179 16:30:01 669.197515 12.931048 BFGS: 180 16:30:01 667.439496 12.897960 BFGS: 181 16:30:01 665.685946 12.864937 BFGS: 182 16:30:01 663.936651 12.831974 BFGS: 183 16:30:01 662.190930 12.799088 BFGS: 184 16:30:01 660.448048 12.766298 BFGS: 185 16:30:01 658.707978 12.733585 BFGS: 186 16:30:01 656.970679 12.700933 BFGS: 187 16:30:01 655.236093 12.668826 BFGS: 188 16:30:01 653.503050 12.636748 BFGS: 189 16:30:01 651.771762 12.604672 BFGS: 190 16:30:01 650.042405 12.572593 BFGS: 191 16:30:01 648.315076 12.540509 BFGS: 192 16:30:01 646.589812 12.508416 BFGS: 193 16:30:01 644.866601 12.476309 BFGS: 194 16:30:01 643.145393 12.444184 BFGS: 195 16:30:01 641.426104 12.412036 BFGS: 196 16:30:01 639.708154 12.379843 BFGS: 197 16:30:01 637.989484 12.347527 BFGS: 198 16:30:01 636.270329 12.315101 BFGS: 199 16:30:01 634.550820 12.282573 BFGS: 200 16:30:01 632.831013 12.249947 BFGS: 201 16:30:01 631.110899 12.217224 BFGS: 202 16:30:01 629.390418 12.184403 BFGS: 203 16:30:01 627.669472 12.151479 BFGS: 204 16:30:01 625.947929 12.118449 BFGS: 205 16:30:01 624.225634 12.085305 BFGS: 206 16:30:01 622.502412 12.052040 BFGS: 207 16:30:01 620.778076 12.018647 BFGS: 208 16:30:01 619.052434 11.985117 BFGS: 209 16:30:01 617.325288 11.951442 BFGS: 210 16:30:01 615.596447 11.917611 BFGS: 211 16:30:01 613.865706 11.884454 BFGS: 212 16:30:01 612.130248 11.854900 BFGS: 213 16:30:01 610.385580 11.825077 BFGS: 214 16:30:01 608.636503 11.795074 BFGS: 215 16:30:01 606.886584 11.764961 BFGS: 216 16:30:01 605.136638 11.734754 BFGS: 217 16:30:01 603.387192 11.704457 BFGS: 218 16:30:01 601.638655 11.674074 BFGS: 219 16:30:01 599.891338 11.643608 BFGS: 220 16:30:01 598.145479 11.613061 BFGS: 221 16:30:01 596.401265 11.582435 BFGS: 222 16:30:01 594.658841 11.551731 BFGS: 223 16:30:01 592.918326 11.520951 BFGS: 224 16:30:01 591.179814 11.490094 BFGS: 225 16:30:01 589.443386 11.459162 BFGS: 226 16:30:01 587.709107 11.428155 BFGS: 227 16:30:01 585.977037 11.397072 BFGS: 228 16:30:01 584.247226 11.365915 BFGS: 229 16:30:01 582.519706 11.334682 BFGS: 230 16:30:01 580.795932 11.303428 BFGS: 231 16:30:01 579.076028 11.273637 BFGS: 232 16:30:02 577.361192 11.243929 BFGS: 233 16:30:02 575.651311 11.214238 BFGS: 234 16:30:02 573.946285 11.184551 BFGS: 235 16:30:02 572.246054 11.154861 BFGS: 236 16:30:02 570.550583 11.125160 BFGS: 237 16:30:02 568.859859 11.095443 BFGS: 238 16:30:02 567.173879 11.065705 BFGS: 239 16:30:02 565.492652 11.035942 BFGS: 240 16:30:02 563.816194 11.006152 BFGS: 241 16:30:02 562.144507 10.976408 BFGS: 242 16:30:02 560.476254 10.946574 BFGS: 243 16:30:02 558.811679 10.916649 BFGS: 244 16:30:02 557.151138 10.886645 BFGS: 245 16:30:02 555.494881 10.856574 BFGS: 246 16:30:02 553.843087 10.826440 BFGS: 247 16:30:02 552.195891 10.796250 BFGS: 248 16:30:02 550.553396 10.766006 BFGS: 249 16:30:02 548.915342 10.738585 BFGS: 250 16:30:02 547.290280 10.711533 BFGS: 251 16:30:02 545.676029 10.684667 BFGS: 252 16:30:02 544.070562 10.657944 BFGS: 253 16:30:02 542.470795 10.631361 BFGS: 254 16:30:02 540.875512 10.604892 BFGS: 255 16:30:02 539.284398 10.578507 BFGS: 256 16:30:02 537.697252 10.552210 BFGS: 257 16:30:02 536.113949 10.526977 BFGS: 258 16:30:02 534.532914 10.501733 BFGS: 259 16:30:02 532.954692 10.476474 BFGS: 260 16:30:02 531.379644 10.451196 BFGS: 261 16:30:02 529.808023 10.425896 BFGS: 262 16:30:02 528.240008 10.400567 BFGS: 263 16:30:02 526.675734 10.375204 BFGS: 264 16:30:02 525.115304 10.349801 BFGS: 265 16:30:02 523.558808 10.324354 BFGS: 266 16:30:02 522.006318 10.298857 BFGS: 267 16:30:02 520.457904 10.273305 BFGS: 268 16:30:02 518.913624 10.247759 BFGS: 269 16:30:02 517.373267 10.223625 BFGS: 270 16:30:02 515.837355 10.199406 BFGS: 271 16:30:02 514.305661 10.175096 BFGS: 272 16:30:02 512.778067 10.150687 BFGS: 273 16:30:02 511.254519 10.126177 BFGS: 274 16:30:02 509.735011 10.101562 BFGS: 275 16:30:02 508.219558 10.076842 BFGS: 276 16:30:02 506.708195 10.052015 BFGS: 277 16:30:02 505.200962 10.027080 BFGS: 278 16:30:02 503.697908 10.002036 BFGS: 279 16:30:02 502.199148 9.977892 BFGS: 280 16:30:02 500.703242 9.953890 BFGS: 281 16:30:02 499.210340 9.929685 BFGS: 282 16:30:02 497.721133 9.905308 BFGS: 283 16:30:02 496.236067 9.880776 BFGS: 284 16:30:03 494.755432 9.856102 BFGS: 285 16:30:03 493.279418 9.831294 BFGS: 286 16:30:03 491.808151 9.806358 BFGS: 287 16:30:03 490.341714 9.781297 BFGS: 288 16:30:03 488.880161 9.756114 BFGS: 289 16:30:03 487.423526 9.730810 BFGS: 290 16:30:03 485.971828 9.705386 BFGS: 291 16:30:03 484.525078 9.679844 BFGS: 292 16:30:03 483.083274 9.654183 BFGS: 293 16:30:03 481.646413 9.628405 BFGS: 294 16:30:03 480.214480 9.602509 BFGS: 295 16:30:03 478.787458 9.576497 BFGS: 296 16:30:03 477.365324 9.550368 BFGS: 297 16:30:03 475.948051 9.524123 BFGS: 298 16:30:03 474.535606 9.497762 BFGS: 299 16:30:03 473.127952 9.471286 BFGS: 300 16:30:03 471.725048 9.444695 BFGS: 301 16:30:03 470.326846 9.417988 BFGS: 302 16:30:03 468.933296 9.391167 BFGS: 303 16:30:03 467.544199 9.364563 BFGS: 304 16:30:03 466.164223 9.338067 BFGS: 305 16:30:03 464.791599 9.311612 BFGS: 306 16:30:03 463.425105 9.285154 BFGS: 307 16:30:03 462.063954 9.258666 BFGS: 308 16:30:03 460.707617 9.232130 BFGS: 309 16:30:03 459.355714 9.205533 BFGS: 310 16:30:03 458.007955 9.178865 BFGS: 311 16:30:03 456.664105 9.152119 BFGS: 312 16:30:03 455.323958 9.125290 BFGS: 313 16:30:03 453.987330 9.098372 BFGS: 314 16:30:03 452.654044 9.071362 BFGS: 315 16:30:03 451.323935 9.044255 BFGS: 316 16:30:03 449.996837 9.017051 BFGS: 317 16:30:03 448.672586 8.989744 BFGS: 318 16:30:03 447.351019 8.962334 BFGS: 319 16:30:03 446.031970 8.934817 BFGS: 320 16:30:03 444.715271 8.907193 BFGS: 321 16:30:03 443.400753 8.879458 BFGS: 322 16:30:03 442.088242 8.851612 BFGS: 323 16:30:03 440.777562 8.823652 BFGS: 324 16:30:03 439.468532 8.795577 BFGS: 325 16:30:03 438.160970 8.767385 BFGS: 326 16:30:03 436.854687 8.739074 BFGS: 327 16:30:03 435.549493 8.710644 BFGS: 328 16:30:03 434.245195 8.682093 BFGS: 329 16:30:03 432.941594 8.653418 BFGS: 330 16:30:03 431.638466 8.624728 BFGS: 331 16:30:03 430.334313 8.596313 BFGS: 332 16:30:03 429.026705 8.567892 BFGS: 333 16:30:03 427.716220 8.539446 BFGS: 334 16:30:03 426.403459 8.510957 BFGS: 335 16:30:03 425.092337 8.485621 BFGS: 336 16:30:03 423.782156 8.460307 BFGS: 337 16:30:03 422.472702 8.434906 BFGS: 338 16:30:03 421.163861 8.409409 BFGS: 339 16:30:04 419.855503 8.383805 BFGS: 340 16:30:04 418.547492 8.358085 BFGS: 341 16:30:04 417.239718 8.332241 BFGS: 342 16:30:04 415.931142 8.306214 BFGS: 343 16:30:04 414.620359 8.279941 BFGS: 344 16:30:04 413.307641 8.253445 BFGS: 345 16:30:04 411.993095 8.226740 BFGS: 346 16:30:04 410.676728 8.199832 BFGS: 347 16:30:04 409.358484 8.172724 BFGS: 348 16:30:04 408.038269 8.150682 BFGS: 349 16:30:04 406.715964 8.137626 BFGS: 350 16:30:04 405.391431 8.124474 BFGS: 351 16:30:04 404.064519 8.111222 BFGS: 352 16:30:04 402.735069 8.097862 BFGS: 353 16:30:04 401.402923 8.084705 BFGS: 354 16:30:04 400.068737 8.072053 BFGS: 355 16:30:04 398.733507 8.059246 BFGS: 356 16:30:04 397.396562 8.046283 BFGS: 357 16:30:04 396.057395 8.033160 BFGS: 358 16:30:04 394.715596 8.019873 BFGS: 359 16:30:04 393.370815 8.006416 BFGS: 360 16:30:04 392.022737 7.992783 BFGS: 361 16:30:04 390.671073 7.978965 BFGS: 362 16:30:04 389.315552 7.964952 BFGS: 363 16:30:04 387.955900 7.951113 BFGS: 364 16:30:04 386.592441 7.938364 BFGS: 365 16:30:04 385.227988 7.925571 BFGS: 366 16:30:04 383.860926 7.912669 BFGS: 367 16:30:04 382.490263 7.899612 BFGS: 368 16:30:04 381.115392 7.886365 BFGS: 369 16:30:04 379.735947 7.872898 BFGS: 370 16:30:04 378.351730 7.859187 BFGS: 371 16:30:04 376.962668 7.845210 BFGS: 372 16:30:04 375.568787 7.830948 BFGS: 373 16:30:04 374.170200 7.816384 BFGS: 374 16:30:04 372.767094 7.801503 BFGS: 375 16:30:04 371.359725 7.786289 BFGS: 376 16:30:04 369.948409 7.770732 BFGS: 377 16:30:04 368.533403 7.754822 BFGS: 378 16:30:04 367.112728 7.738492 BFGS: 379 16:30:04 365.686790 7.721732 BFGS: 380 16:30:04 364.257346 7.704577 BFGS: 381 16:30:04 362.825585 7.687046 BFGS: 382 16:30:04 361.392397 7.669150 BFGS: 383 16:30:04 359.958515 7.650900 BFGS: 384 16:30:04 358.524589 7.632303 BFGS: 385 16:30:04 357.091224 7.613365 BFGS: 386 16:30:04 355.659000 7.594093 BFGS: 387 16:30:04 354.228482 7.574496 BFGS: 388 16:30:04 352.800227 7.554579 BFGS: 389 16:30:04 351.374782 7.534353 BFGS: 390 16:30:04 349.952686 7.513823 BFGS: 391 16:30:04 348.534470 7.492999 BFGS: 392 16:30:04 347.120654 7.471889 BFGS: 393 16:30:05 345.711748 7.450503 BFGS: 394 16:30:05 344.308250 7.428848 BFGS: 395 16:30:05 342.910644 7.406934 BFGS: 396 16:30:05 341.519402 7.384769 BFGS: 397 16:30:05 340.134981 7.362362 BFGS: 398 16:30:05 338.757788 7.339722 BFGS: 399 16:30:05 337.386854 7.316859 BFGS: 400 16:30:05 336.022640 7.293793 BFGS: 401 16:30:05 334.665321 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16:30:11 107.840647 3.223265 BFGS: 785 16:30:11 107.444603 3.214827 BFGS: 786 16:30:11 107.050774 3.206305 BFGS: 787 16:30:11 106.659156 3.197704 BFGS: 788 16:30:11 106.269722 3.189021 BFGS: 789 16:30:11 105.882625 3.181347 BFGS: 790 16:30:11 105.497867 3.174094 BFGS: 791 16:30:11 105.115949 3.166748 BFGS: 792 16:30:11 104.736440 3.159277 BFGS: 793 16:30:11 104.359281 3.151762 BFGS: 794 16:30:11 103.984230 3.144159 BFGS: 795 16:30:11 103.611319 3.136533 BFGS: 796 16:30:11 103.240401 3.128839 BFGS: 797 16:30:11 102.871547 3.121130 BFGS: 798 16:30:11 102.504665 3.113365 BFGS: 799 16:30:11 102.139841 3.105588 BFGS: 800 16:30:11 101.777016 3.097763 BFGS: 801 16:30:11 101.416282 3.089927 BFGS: 802 16:30:11 101.057603 3.082047 BFGS: 803 16:30:11 100.701066 3.074157 BFGS: 804 16:30:11 100.346654 3.066228 BFGS: 805 16:30:11 99.994447 3.058286 BFGS: 806 16:30:11 99.644439 3.050309 BFGS: 807 16:30:11 99.296702 3.042319 BFGS: 808 16:30:11 98.951238 3.034297 BFGS: 809 16:30:11 98.608112 3.026261 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84.025224 4.167870 BFGS: 863 16:30:13 83.813963 4.206510 BFGS: 864 16:30:13 83.604950 4.245367 BFGS: 865 16:30:13 83.398185 4.284436 BFGS: 866 16:30:13 83.193666 4.323723 BFGS: 867 16:30:13 82.991394 4.363225 BFGS: 868 16:30:13 82.791365 4.402947 BFGS: 869 16:30:14 82.593579 4.442885 BFGS: 870 16:30:14 82.398034 4.483042 BFGS: 871 16:30:14 82.204727 4.523416 BFGS: 872 16:30:14 82.013655 4.564007 BFGS: 873 16:30:14 81.824815 4.604813 BFGS: 874 16:30:14 81.638203 4.645834 BFGS: 875 16:30:14 81.453815 4.687066 BFGS: 876 16:30:14 81.271646 4.728509 BFGS: 877 16:30:14 81.091691 4.770160 BFGS: 878 16:30:14 80.913944 4.812016 BFGS: 879 16:30:14 80.738397 4.854074 BFGS: 880 16:30:14 80.565044 4.896330 BFGS: 881 16:30:14 80.393877 4.938781 BFGS: 882 16:30:14 80.224887 4.981423 BFGS: 883 16:30:14 80.058064 5.024250 BFGS: 884 16:30:14 79.893398 5.067259 BFGS: 885 16:30:15 79.730879 5.110444 BFGS: 886 16:30:15 79.570493 5.153800 BFGS: 887 16:30:15 79.412228 5.197321 BFGS: 888 16:30:15 79.256070 5.241000 BFGS: 889 16:30:15 79.102003 5.284832 BFGS: 890 16:30:15 78.950012 5.328808 BFGS: 891 16:30:15 78.800079 5.372923 BFGS: 892 16:30:15 78.652186 5.417168 BFGS: 893 16:30:15 78.506312 5.461535 BFGS: 894 16:30:15 78.362437 5.506016 BFGS: 895 16:30:15 78.220542 5.550603 BFGS: 896 16:30:15 78.080610 5.595527 BFGS: 897 16:30:15 77.942617 5.640660 BFGS: 898 16:30:15 77.806524 5.686043 BFGS: 899 16:30:15 77.672305 5.731555 BFGS: 900 16:30:16 77.539922 5.777233 BFGS: 901 16:30:16 77.409346 5.822984 BFGS: 902 16:30:16 77.280537 5.868840 BFGS: 903 16:30:16 77.153463 5.914723 BFGS: 904 16:30:16 77.028084 5.960659 BFGS: 905 16:30:16 76.904360 6.006582 BFGS: 906 16:30:16 76.782249 6.052512 BFGS: 907 16:30:16 76.661707 6.098392 BFGS: 908 16:30:16 76.542689 6.144236 BFGS: 909 16:30:16 76.425146 6.189994 BFGS: 910 16:30:16 76.309028 6.235673 BFGS: 911 16:30:16 76.194283 6.281231 BFGS: 912 16:30:16 76.080857 6.326671 BFGS: 913 16:30:16 75.968693 6.371952 BFGS: 914 16:30:16 75.857731 6.417075 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70.110721 7.895422 BFGS: 968 16:30:18 69.990067 7.902187 BFGS: 969 16:30:18 69.868848 7.908804 BFGS: 970 16:30:18 69.747025 7.915333 BFGS: 971 16:30:18 69.624565 7.921733 BFGS: 972 16:30:18 69.501436 7.927940 BFGS: 973 16:30:18 69.377609 7.933924 BFGS: 974 16:30:18 69.253058 7.939659 BFGS: 975 16:30:18 69.127760 7.945128 BFGS: 976 16:30:18 69.001695 7.950323 BFGS: 977 16:30:18 68.874840 7.955237 BFGS: 978 16:30:18 68.747180 7.959865 BFGS: 979 16:30:18 68.618695 7.964206 BFGS: 980 16:30:18 68.489370 7.968260 BFGS: 981 16:30:18 68.359190 7.972025 BFGS: 982 16:30:18 68.228140 7.975504 BFGS: 983 16:30:18 68.096207 7.978697 BFGS: 984 16:30:19 67.963378 7.981606 BFGS: 985 16:30:19 67.829641 7.984233 BFGS: 986 16:30:19 67.694984 7.986580 BFGS: 987 16:30:19 67.559397 7.988648 BFGS: 988 16:30:19 67.422870 7.990440 BFGS: 989 16:30:19 67.285393 7.991958 BFGS: 990 16:30:19 67.146958 7.993204 BFGS: 991 16:30:19 67.007557 7.994179 BFGS: 992 16:30:19 66.867182 7.994886 BFGS: 993 16:30:19 66.725826 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BFGS: 1457 16:30:30 1.745770 1.047257 BFGS: 1458 16:30:30 1.710735 1.036333 BFGS: 1459 16:30:30 1.676109 1.025436 BFGS: 1460 16:30:30 1.641893 1.014566 BFGS: 1461 16:30:30 1.608086 1.003722 BFGS: 1462 16:30:30 1.574686 0.992904 BFGS: 1463 16:30:30 1.541693 0.982112 BFGS: 1464 16:30:30 1.509107 0.971346 BFGS: 1465 16:30:30 1.476926 0.960606 BFGS: 1466 16:30:30 1.445149 0.949891 BFGS: 1467 16:30:30 1.413776 0.939201 BFGS: 1468 16:30:30 1.382806 0.928537 BFGS: 1469 16:30:30 1.352238 0.917897 BFGS: 1470 16:30:30 1.322072 0.907281 BFGS: 1471 16:30:30 1.292306 0.896690 BFGS: 1472 16:30:30 1.262941 0.886123 BFGS: 1473 16:30:30 1.233974 0.875579 BFGS: 1474 16:30:30 1.205405 0.865060 BFGS: 1475 16:30:30 1.177251 0.854586 BFGS: 1476 16:30:30 1.149511 0.844130 BFGS: 1477 16:30:30 1.122179 0.833677 BFGS: 1478 16:30:31 1.095251 0.823225 BFGS: 1479 16:30:31 1.068724 0.812778 BFGS: 1480 16:30:31 1.042594 0.802336 BFGS: 1481 16:30:31 1.016849 0.791890 BFGS: 1482 16:30:31 0.991489 0.781440 BFGS: 1483 16:30:31 0.966510 0.770992 BFGS: 1484 16:30:31 0.941909 0.760548 BFGS: 1485 16:30:31 0.917680 0.750104 BFGS: 1486 16:30:31 0.893821 0.739658 BFGS: 1487 16:30:31 0.870328 0.729211 BFGS: 1488 16:30:31 0.847198 0.718760 BFGS: 1489 16:30:31 0.824428 0.708306 BFGS: 1490 16:30:31 0.802015 0.697847 BFGS: 1491 16:30:31 0.779958 0.687385 BFGS: 1492 16:30:31 0.758253 0.676918 BFGS: 1493 16:30:31 0.736898 0.666449 BFGS: 1494 16:30:31 0.715892 0.655976 BFGS: 1495 16:30:31 0.695232 0.645501 BFGS: 1496 16:30:31 0.674927 0.635029 BFGS: 1497 16:30:31 0.654974 0.624563 BFGS: 1498 16:30:31 0.635373 0.614102 BFGS: 1499 16:30:31 0.616120 0.603648 BFGS: 1500 16:30:31 0.597213 0.593202 BFGS: 1501 16:30:31 0.578651 0.582764 BFGS: 1502 16:30:31 0.560430 0.572336 BFGS: 1503 16:30:31 0.542548 0.561918 BFGS: 1504 16:30:31 0.525004 0.551511 BFGS: 1505 16:30:31 0.507795 0.541116 BFGS: 1506 16:30:31 0.490920 0.530735 BFGS: 1507 16:30:31 0.474376 0.520367 BFGS: 1508 16:30:31 0.458161 0.510015 BFGS: 1509 16:30:31 0.442273 0.499678 BFGS: 1510 16:30:31 0.426711 0.489358 BFGS: 1511 16:30:31 0.411472 0.479056 BFGS: 1512 16:30:31 0.396555 0.468772 BFGS: 1513 16:30:31 0.381957 0.458507 BFGS: 1514 16:30:31 0.367676 0.448262 BFGS: 1515 16:30:31 0.353711 0.438037 BFGS: 1516 16:30:31 0.340060 0.427834 BFGS: 1517 16:30:31 0.326721 0.417653 BFGS: 1518 16:30:31 0.313692 0.407494 BFGS: 1519 16:30:32 0.300971 0.397359 BFGS: 1520 16:30:32 0.288556 0.387248 BFGS: 1521 16:30:32 0.276445 0.377161 BFGS: 1522 16:30:32 0.264637 0.367100 BFGS: 1523 16:30:32 0.253130 0.357064 BFGS: 1524 16:30:32 0.241921 0.347054 BFGS: 1525 16:30:32 0.231009 0.337072 BFGS: 1526 16:30:32 0.220391 0.327116 BFGS: 1527 16:30:32 0.210065 0.317168 BFGS: 1528 16:30:32 0.200026 0.307237 BFGS: 1529 16:30:32 0.190273 0.297341 BFGS: 1530 16:30:32 0.180802 0.287486 BFGS: 1531 16:30:32 0.171612 0.277675 BFGS: 1532 16:30:32 0.162701 0.267908 BFGS: 1533 16:30:32 0.154066 0.258184 BFGS: 1534 16:30:32 0.145706 0.248502 BFGS: 1535 16:30:32 0.137620 0.238864 BFGS: 1536 16:30:32 0.129805 0.229267 BFGS: 1537 16:30:32 0.122259 0.219713 BFGS: 1538 16:30:32 0.114977 0.210194 BFGS: 1539 16:30:32 0.107958 0.200708 BFGS: 1540 16:30:32 0.101199 0.191266 BFGS: 1541 16:30:32 0.094698 0.181874 BFGS: 1542 16:30:32 0.088453 0.172534 BFGS: 1543 16:30:32 0.082462 0.163246 BFGS: 1544 16:30:32 0.076724 0.154010 BFGS: 1545 16:30:32 0.071236 0.144827 BFGS: 1546 16:30:32 0.065997 0.135697 BFGS: 1547 16:30:32 0.061005 0.126619 BFGS: 1548 16:30:32 0.056259 0.117595 BFGS: 1549 16:30:32 0.051756 0.108625 BFGS: 1550 16:30:32 0.047494 0.099708 BFGS: 1551 16:30:32 0.043472 0.090846 BFGS: 1552 16:30:32 0.039688 0.082039 BFGS: 1553 16:30:32 0.036139 0.073289 BFGS: 1554 16:30:32 0.032820 0.064595 BFGS: 1555 16:30:32 0.029711 0.055939 BFGS: 1556 16:30:32 0.026804 0.047414 BFGS: 1557 16:30:32 0.024093 0.039030 BFGS: 1558 16:30:32 0.021574 0.030831 BFGS: 1559 16:30:32 0.019244 0.024844 BFGS: 1560 16:30:32 0.017100 0.023556 BFGS: 1561 16:30:32 0.015138 0.022268 BFGS: 1562 16:30:32 0.013355 0.020976 BFGS: 1563 16:30:32 0.011736 0.019680 BFGS: 1564 16:30:32 0.010231 0.018375 BFGS: 1565 16:30:32 0.008833 0.017061 BFGS: 1566 16:30:32 0.007539 0.015742 BFGS: 1567 16:30:32 0.006348 0.014421 BFGS: 1568 16:30:32 0.005260 0.013103 BFGS: 1569 16:30:32 0.004275 0.011786 BFGS: 1570 16:30:33 0.003392 0.010472 BFGS: 1571 16:30:33 0.002612 0.009160 BFGS: 1572 16:30:33 0.001934 0.007852 BFGS: 1573 16:30:33 0.001359 0.006546 BFGS: 1574 16:30:33 0.000886 0.005245 BFGS: 1575 16:30:33 0.000515 0.003947 BFGS: 1576 16:30:33 0.000246 0.002653 BFGS: 1577 16:30:33 0.000080 0.001364 BFGS: 1578 16:30:33 0.000012 0.001267 BFGS: 1579 16:30:33 0.000007 0.001127 BFGS: 1580 16:30:33 0.000002 0.000838 BFGS: 1581 16:30:33 0.000001 0.000491 BFGS: 1582 16:30:33 0.000000 0.000098 BFGS: 1583 16:30:33 -0.000000 0.000000 BFGS: 1584 16:30:33 -0.000000 0.000000 Minimization converged after 1584 steps. Maximum force component: 4.225710690455795e-13 eV/Angstrom Maximum stress component: 1.0728755957659153e-15 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 4.12301248e-01] [0.00000000e+00 0.00000000e+00 9.12301248e-01] [0.00000000e+00 9.27791991e-33 5.87698752e-01] [3.17983602e-32 1.12115605e-32 8.76987517e-02] [3.33333333e-01 6.66666667e-01 3.36607783e-01] [6.66666667e-01 3.33333333e-01 8.36607783e-01] [6.66666667e-01 3.33333333e-01 6.63392217e-01] [3.33333333e-01 6.66666667e-01 1.63392217e-01] [4.60324154e-01 9.20648309e-01 2.50000000e-01] [7.93516915e-02 5.39675846e-01 2.50000000e-01] [4.60324154e-01 5.39675846e-01 2.50000000e-01] [5.39675846e-01 7.93516915e-02 7.50000000e-01] [9.20648309e-01 4.60324154e-01 7.50000000e-01] [5.39675846e-01 4.60324154e-01 7.50000000e-01] [9.14898996e-01 8.29797991e-01 2.50000000e-01] [1.70202009e-01 8.51010044e-02 2.50000000e-01] [9.14898996e-01 8.51010044e-02 2.50000000e-01] [8.51010044e-02 1.70202009e-01 7.50000000e-01] [8.29797991e-01 9.14898996e-01 7.50000000e-01] [8.51010044e-02 9.14898996e-01 7.50000000e-01] [4.61968941e-01 9.23937882e-01 4.23193423e-01] [7.60621179e-02 5.38031059e-01 4.23193423e-01] [4.61968941e-01 5.38031059e-01 4.23193423e-01] [5.38031059e-01 7.60621179e-02 9.23193423e-01] [9.23937882e-01 4.61968941e-01 9.23193423e-01] [5.38031059e-01 4.61968941e-01 9.23193423e-01] [9.23937882e-01 4.61968941e-01 5.76806577e-01] [5.38031059e-01 7.60621179e-02 5.76806577e-01] [5.38031059e-01 4.61968941e-01 5.76806577e-01] [7.60621179e-02 5.38031059e-01 7.68065770e-02] [4.61968941e-01 9.23937882e-01 7.68065770e-02] [4.61968941e-01 5.38031059e-01 7.68065770e-02] [7.51978690e-01 5.03957380e-01 1.63259259e-01] [4.96042620e-01 2.48021310e-01 1.63259259e-01] [7.51978690e-01 2.48021310e-01 1.63259259e-01] [2.48021310e-01 4.96042620e-01 6.63259259e-01] [5.03957380e-01 7.51978690e-01 6.63259259e-01] [2.48021310e-01 7.51978690e-01 6.63259259e-01] [5.03957380e-01 7.51978690e-01 8.36740741e-01] [2.48021310e-01 4.96042620e-01 8.36740741e-01] [2.48021310e-01 7.51978690e-01 8.36740741e-01] [4.96042620e-01 2.48021310e-01 3.36740741e-01] [7.51978690e-01 5.03957380e-01 3.36740741e-01] [7.51978690e-01 2.48021310e-01 3.36740741e-01] [2.54823259e-01 9.99988357e-01 9.24206839e-02] [1.16434101e-05 2.54834902e-01 9.24206839e-02] [7.45165098e-01 7.45176741e-01 9.24206839e-02] [7.45176741e-01 1.16434101e-05 5.92420684e-01] [9.99988357e-01 7.45165098e-01 5.92420684e-01] [2.54834902e-01 2.54823259e-01 5.92420684e-01] [9.99988357e-01 2.54823259e-01 9.07579316e-01] [2.54834902e-01 1.16434101e-05 9.07579316e-01] [7.45176741e-01 7.45165098e-01 9.07579316e-01] [1.16434101e-05 7.45176741e-01 4.07579316e-01] [7.45165098e-01 9.99988357e-01 4.07579316e-01] [2.54823259e-01 2.54834902e-01 4.07579316e-01] [7.45176741e-01 1.16434101e-05 9.07579316e-01] [9.99988357e-01 7.45165098e-01 9.07579316e-01] [2.54834902e-01 2.54823259e-01 9.07579316e-01] [2.54823259e-01 9.99988357e-01 4.07579316e-01] [1.16434101e-05 2.54834902e-01 4.07579316e-01] [7.45165098e-01 7.45176741e-01 4.07579316e-01] [1.16434101e-05 7.45176741e-01 9.24206839e-02] [7.45165098e-01 9.99988357e-01 9.24206839e-02] [2.54823259e-01 2.54834902e-01 9.24206839e-02] [9.99988357e-01 2.54823259e-01 5.92420684e-01] [2.54834902e-01 1.16434101e-05 5.92420684e-01] [7.45176741e-01 7.45165098e-01 5.92420684e-01]] cellpar = Cell([[21.584573337206507, 1.3548748914425963e-16, 1.9508013086337222e-36], [-10.792286668603253, 18.6927888398691, -1.4794020315523547e-35], [-2.0556194226724204e-36, 2.728338073936286e-35, 32.21415412263113]]) 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] [ 2.11285535e-13 3.65957281e-13 1.41042496e-45] [-4.22571069e-13 -2.65250057e-30 -7.52364284e-45] [ 2.11285535e-13 -3.65957281e-13 9.40740561e-46] [-2.11285535e-13 -3.65957281e-13 -1.88065042e-45] [ 4.22571069e-13 2.65250057e-30 1.12854494e-44] [-2.11285535e-13 3.65957281e-13 -7.52389708e-45] [ 2.11285535e-13 3.65957281e-13 9.40425788e-45] [ 2.11285535e-13 -3.65957281e-13 1.31666027e-44] [-4.22571069e-13 -2.65250057e-30 -9.40454470e-45] [-2.11285535e-13 -3.65957281e-13 -4.70200322e-45] [-2.11285535e-13 3.65957281e-13 -9.40479894e-45] [ 4.22571069e-13 2.65250057e-30 9.40454750e-45] [-2.11285535e-13 -3.65957281e-13 -9.40425788e-45] [ 4.22571069e-13 2.65250057e-30 9.40454470e-45] [-2.11285535e-13 3.65957281e-13 -1.31666027e-44] [ 2.11285535e-13 3.65957281e-13 4.70200322e-45] [-4.22571069e-13 -2.65250057e-30 -9.40454750e-45] [ 2.11285535e-13 -3.65957281e-13 9.40479894e-45] [-2.11285535e-13 -3.65957281e-13 -1.41042496e-45] [-2.11285535e-13 3.65957281e-13 -9.40740561e-46] [ 4.22571069e-13 2.65250057e-30 7.52364284e-45] [ 2.11285535e-13 3.65957281e-13 1.88065042e-45] [ 2.11285535e-13 -3.65957281e-13 7.52389708e-45] [-4.22571069e-13 -2.65250057e-30 -1.12854494e-44]] stress = [-1.07287560e-15 -1.07287560e-15 -2.75998218e-45 -3.10185396e-48 5.37407404e-48 -6.60917854e-31] energy per atom = -5.224578939412501e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0