element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 15:14:13 -632.339541 3.986974 BFGS: 1 15:14:14 -634.128695 1.555134 BFGS: 2 15:14:14 -634.523147 1.635006 BFGS: 3 15:14:14 -634.672484 1.690683 BFGS: 4 15:14:14 -634.771149 1.714050 BFGS: 5 15:14:15 -634.856968 1.719613 BFGS: 6 15:14:15 -634.938309 1.716263 BFGS: 7 15:14:15 -635.017648 1.707870 BFGS: 8 15:14:15 -635.096118 1.696287 BFGS: 9 15:14:16 -635.174244 1.682495 BFGS: 10 15:14:16 -635.252243 1.667074 BFGS: 11 15:14:16 -635.330181 1.650397 BFGS: 12 15:14:17 -635.408048 1.632726 BFGS: 13 15:14:17 -635.485793 1.614249 BFGS: 14 15:14:18 -635.563348 1.595112 BFGS: 15 15:14:18 -635.640634 1.575430 BFGS: 16 15:14:18 -635.717570 1.555296 BFGS: 17 15:14:18 -635.794076 1.534787 BFGS: 18 15:14:18 -635.870072 1.513969 BFGS: 19 15:14:18 -635.945486 1.492898 BFGS: 20 15:14:19 -636.020246 1.471621 BFGS: 21 15:14:19 -636.094290 1.450180 BFGS: 22 15:14:20 -636.167558 1.428619 BFGS: 23 15:14:21 -636.239999 1.406973 BFGS: 24 15:14:21 -636.311565 1.385258 BFGS: 25 15:14:22 -636.382216 1.363499 BFGS: 26 15:14:23 -636.451914 1.341718 BFGS: 27 15:14:24 -636.520627 1.319932 BFGS: 28 15:14:24 -636.588328 1.298157 BFGS: 29 15:14:25 -636.654992 1.276409 BFGS: 30 15:14:25 -636.720599 1.254699 BFGS: 31 15:14:25 -636.785134 1.233038 BFGS: 32 15:14:25 -636.848581 1.211435 BFGS: 33 15:14:26 -636.910930 1.189898 BFGS: 34 15:14:26 -636.972170 1.168290 BFGS: 35 15:14:26 -637.032288 1.146701 BFGS: 36 15:14:27 -637.091279 1.125209 BFGS: 37 15:14:27 -637.149139 1.103815 BFGS: 38 15:14:27 -637.205865 1.082522 BFGS: 39 15:14:28 -637.261458 1.061414 BFGS: 40 15:14:28 -637.315934 1.040474 BFGS: 41 15:14:28 -637.369291 1.019638 BFGS: 42 15:14:29 -637.421521 0.998915 BFGS: 43 15:14:30 -637.472624 0.978309 BFGS: 44 15:14:31 -637.522606 0.957823 BFGS: 45 15:14:32 -637.571472 0.937455 BFGS: 46 15:14:32 -637.619229 0.917207 BFGS: 47 15:14:32 -637.665884 0.897078 BFGS: 48 15:14:33 -637.711444 0.877067 BFGS: 49 15:14:34 -637.755917 0.857176 BFGS: 50 15:14:35 -637.799308 0.837403 BFGS: 51 15:14:35 -637.841626 0.817749 BFGS: 52 15:14:36 -637.882879 0.798213 BFGS: 53 15:14:36 -637.923072 0.778795 BFGS: 54 15:14:36 -637.962214 0.759495 BFGS: 55 15:14:37 -638.000311 0.740313 BFGS: 56 15:14:38 -638.037373 0.721248 BFGS: 57 15:14:38 -638.073405 0.702301 BFGS: 58 15:14:38 -638.108415 0.683470 BFGS: 59 15:14:39 -638.142411 0.664757 BFGS: 60 15:14:39 -638.175401 0.646160 BFGS: 61 15:14:39 -638.207389 0.627648 BFGS: 62 15:14:41 -638.238400 0.609238 BFGS: 63 15:14:41 -638.268430 0.590939 BFGS: 64 15:14:41 -638.297483 0.572752 BFGS: 65 15:14:42 -638.325565 0.554681 BFGS: 66 15:14:43 -638.352681 0.536724 BFGS: 67 15:14:43 -638.378839 0.518882 BFGS: 68 15:14:43 -638.404047 0.501155 BFGS: 69 15:14:44 -638.428311 0.483543 BFGS: 70 15:14:44 -638.451640 0.466047 BFGS: 71 15:14:44 -638.474042 0.448666 BFGS: 72 15:14:44 -638.495526 0.431401 BFGS: 73 15:14:45 -638.516099 0.414251 BFGS: 74 15:14:45 -638.535770 0.397218 BFGS: 75 15:14:45 -638.554548 0.380300 BFGS: 76 15:14:46 -638.572443 0.363499 BFGS: 77 15:14:46 -638.589461 0.346637 BFGS: 78 15:14:47 -638.605594 0.329453 BFGS: 79 15:14:47 -638.620849 0.312369 BFGS: 80 15:14:48 -638.635232 0.295398 BFGS: 81 15:14:48 -638.648751 0.278547 BFGS: 82 15:14:48 -638.661416 0.261819 BFGS: 83 15:14:49 -638.673238 0.245214 BFGS: 84 15:14:49 -638.684228 0.228736 BFGS: 85 15:14:49 -638.694399 0.212384 BFGS: 86 15:14:50 -638.703765 0.196161 BFGS: 87 15:14:50 -638.712329 0.184397 BFGS: 88 15:14:51 -638.720096 0.188974 BFGS: 89 15:14:51 -638.727083 0.193468 BFGS: 90 15:14:51 -638.733309 0.197871 BFGS: 91 15:14:52 -638.738800 0.202174 BFGS: 92 15:14:52 -638.743584 0.206366 BFGS: 93 15:14:52 -638.747700 0.210433 BFGS: 94 15:14:52 -638.751195 0.214357 BFGS: 95 15:14:53 -638.754133 0.218109 BFGS: 96 15:14:53 -638.756603 0.221649 BFGS: 97 15:14:53 -638.758732 0.224918 BFGS: 98 15:14:53 -638.760711 0.227822 BFGS: 99 15:14:53 -638.762800 0.230234 BFGS: 100 15:14:54 -638.765305 0.232008 BFGS: 101 15:14:54 -638.768513 0.233009 BFGS: 102 15:14:54 -638.772648 0.233134 BFGS: 103 15:14:55 -638.777875 0.232303 BFGS: 104 15:14:55 -638.784313 0.230450 BFGS: 105 15:14:55 -638.792053 0.227502 BFGS: 106 15:14:56 -638.800506 0.223687 BFGS: 107 15:14:56 -638.809058 0.219362 BFGS: 108 15:14:56 -638.817701 0.214616 BFGS: 109 15:14:57 -638.826415 0.209512 BFGS: 110 15:14:58 -638.835170 0.204098 BFGS: 111 15:14:58 -638.843935 0.198411 BFGS: 112 15:14:59 -638.852673 0.192480 BFGS: 113 15:14:59 -638.861350 0.186330 BFGS: 114 15:14:59 -638.869930 0.179980 BFGS: 115 15:15:00 -638.878378 0.173448 BFGS: 116 15:15:00 -638.886660 0.166747 BFGS: 117 15:15:00 -638.894740 0.159891 BFGS: 118 15:15:01 -638.902588 0.152891 BFGS: 119 15:15:01 -638.910172 0.145758 BFGS: 120 15:15:01 -638.917464 0.138499 BFGS: 121 15:15:02 -638.924435 0.131124 BFGS: 122 15:15:02 -638.931060 0.123638 BFGS: 123 15:15:02 -638.937314 0.116049 BFGS: 124 15:15:03 -638.943176 0.108362 BFGS: 125 15:15:03 -638.948623 0.100581 BFGS: 126 15:15:03 -638.953637 0.092712 BFGS: 127 15:15:04 -638.958200 0.084758 BFGS: 128 15:15:04 -638.962295 0.076722 BFGS: 129 15:15:05 -638.965906 0.068607 BFGS: 130 15:15:05 -638.969019 0.060416 BFGS: 131 15:15:05 -638.971623 0.052226 BFGS: 132 15:15:06 -638.973713 0.044007 BFGS: 133 15:15:06 -638.975279 0.040658 BFGS: 134 15:15:06 -638.976315 0.047963 BFGS: 135 15:15:07 -638.976824 0.055396 BFGS: 136 15:15:07 -638.976924 0.058078 BFGS: 137 15:15:07 -638.977054 0.060166 BFGS: 138 15:15:08 -638.977486 0.064460 BFGS: 139 15:15:09 -638.978362 0.069435 BFGS: 140 15:15:09 -638.979936 0.073636 BFGS: 141 15:15:09 -638.981967 0.075449 BFGS: 142 15:15:10 -638.984021 0.075542 BFGS: 143 15:15:11 -638.986143 0.074307 BFGS: 144 15:15:11 -638.988338 0.072674 BFGS: 145 15:15:11 -638.990608 0.070952 BFGS: 146 15:15:11 -638.992946 0.069234 BFGS: 147 15:15:11 -638.995342 0.067555 BFGS: 148 15:15:12 -638.997788 0.065925 BFGS: 149 15:15:12 -639.000275 0.064343 BFGS: 150 15:15:12 -639.002795 0.062803 BFGS: 151 15:15:12 -639.005341 0.061300 BFGS: 152 15:15:13 -639.007905 0.061066 BFGS: 153 15:15:13 -639.010480 0.060779 BFGS: 154 15:15:13 -639.013042 0.060273 BFGS: 155 15:15:14 -639.015601 0.059414 BFGS: 156 15:15:15 -639.018155 0.058236 BFGS: 157 15:15:15 -639.020664 0.056799 BFGS: 158 15:15:15 -639.023119 0.054181 BFGS: 159 15:15:16 -639.025484 0.050552 BFGS: 160 15:15:16 -639.027705 0.046334 BFGS: 161 15:15:16 -639.029749 0.041721 BFGS: 162 15:15:17 -639.031592 0.036802 BFGS: 163 15:15:17 -639.033213 0.031613 BFGS: 164 15:15:17 -639.034594 0.026161 BFGS: 165 15:15:17 -639.035717 0.020432 BFGS: 166 15:15:18 -639.036561 0.014381 BFGS: 167 15:15:18 -639.037102 0.009422 BFGS: 168 15:15:18 -639.037298 0.005028 BFGS: 169 15:15:19 -639.037312 0.004168 BFGS: 170 15:15:19 -639.037347 0.000558 BFGS: 171 15:15:20 -639.037348 0.000429 BFGS: 172 15:15:20 -639.037349 0.000359 BFGS: 173 15:15:21 -639.037349 0.000256 BFGS: 174 15:15:22 -639.037349 0.000126 BFGS: 175 15:15:22 -639.037349 0.000055 BFGS: 176 15:15:23 -639.037349 0.000036 BFGS: 177 15:15:23 -639.037349 0.000020 BFGS: 178 15:15:24 -639.037349 0.000007 BFGS: 179 15:15:24 -639.037349 0.000002 BFGS: 180 15:15:25 -639.037349 0.000001 BFGS: 181 15:15:26 -639.037349 0.000001 BFGS: 182 15:15:26 -639.037349 0.000000 BFGS: 183 15:15:27 -639.037349 0.000000 BFGS: 184 15:15:27 -639.037349 0.000000 BFGS: 185 15:15:28 -639.037349 0.000000 Minimization converged after 185 steps. Maximum force component: 1.8846729872230626e-09 eV/Angstrom Maximum stress component: 5.831293085753664e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.06278704e-02 2.01176165e-32 3.46685243e-33] [9.49372130e-01 0.00000000e+00 7.95516641e-17] [1.99372130e-01 2.50000000e-01 2.50000000e-01] [3.00627870e-01 2.50000000e-01 2.50000000e-01] [5.06278704e-02 5.00000000e-01 5.00000000e-01] [9.49372130e-01 5.00000000e-01 5.00000000e-01] [1.99372130e-01 7.50000000e-01 7.50000000e-01] [3.00627870e-01 7.50000000e-01 7.50000000e-01] [5.50627870e-01 0.00000000e+00 5.00000000e-01] [4.49372130e-01 2.78212479e-32 5.00000000e-01] [6.99372130e-01 2.50000000e-01 7.50000000e-01] [8.00627870e-01 2.50000000e-01 7.50000000e-01] [5.50627870e-01 5.00000000e-01 2.58082635e-32] [4.49372130e-01 5.00000000e-01 7.95516641e-17] [6.99372130e-01 7.50000000e-01 2.50000000e-01] [8.00627870e-01 7.50000000e-01 2.50000000e-01] [6.64438741e-01 0.00000000e+00 7.95516641e-17] [3.35561259e-01 0.00000000e+00 1.84912577e-32] [5.85561259e-01 2.50000000e-01 2.50000000e-01] [9.14438741e-01 2.50000000e-01 2.50000000e-01] [6.64438741e-01 5.00000000e-01 5.00000000e-01] [3.35561259e-01 5.00000000e-01 5.00000000e-01] [5.85561259e-01 7.50000000e-01 7.50000000e-01] [9.14438741e-01 7.50000000e-01 7.50000000e-01] [1.64438741e-01 0.00000000e+00 5.00000000e-01] [8.35561259e-01 1.26163700e-32 5.00000000e-01] [8.55612594e-02 2.50000000e-01 7.50000000e-01] [4.14438741e-01 2.50000000e-01 7.50000000e-01] [1.64438741e-01 5.00000000e-01 7.95516641e-17] [8.35561259e-01 5.00000000e-01 0.00000000e+00] [8.55612594e-02 7.50000000e-01 2.50000000e-01] [4.14438741e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.94313308e-01 1.00169079e-32] [1.00000000e+00 2.05686692e-01 7.95516641e-17] [2.50000000e-01 4.55686692e-01 2.50000000e-01] [2.50000000e-01 4.43133077e-02 2.50000000e-01] [1.00000000e+00 2.94313308e-01 5.00000000e-01] [1.00000000e+00 7.05686692e-01 5.00000000e-01] [2.50000000e-01 9.55686692e-01 7.50000000e-01] [2.50000000e-01 5.44313308e-01 7.50000000e-01] [5.00000000e-01 7.94313308e-01 5.00000000e-01] [5.00000000e-01 2.05686692e-01 5.00000000e-01] [7.50000000e-01 4.55686692e-01 7.50000000e-01] [7.50000000e-01 4.43133077e-02 7.50000000e-01] [5.00000000e-01 2.94313308e-01 9.62872255e-33] [5.00000000e-01 7.05686692e-01 7.95516641e-17] [7.50000000e-01 9.55686692e-01 2.50000000e-01] [7.50000000e-01 5.44313308e-01 2.50000000e-01] [1.84009334e-01 3.98881519e-01 2.18105755e-01] [8.15990666e-01 6.01118481e-01 2.18105755e-01] [8.15990666e-01 3.98881519e-01 7.81894245e-01] [1.84009334e-01 6.01118481e-01 7.81894245e-01] [6.59906664e-02 8.51118481e-01 3.18942446e-02] [4.34009334e-01 6.48881519e-01 3.18942446e-02] [4.34009334e-01 8.51118481e-01 4.68105755e-01] [6.59906664e-02 6.48881519e-01 4.68105755e-01] [1.84009334e-01 8.98881519e-01 7.18105755e-01] [8.15990666e-01 1.01118481e-01 7.18105755e-01] [8.15990666e-01 8.98881519e-01 2.81894245e-01] [1.84009334e-01 1.01118481e-01 2.81894245e-01] [6.59906664e-02 3.51118481e-01 5.31894245e-01] [4.34009334e-01 1.48881519e-01 5.31894245e-01] [4.34009334e-01 3.51118481e-01 9.68105755e-01] [6.59906664e-02 1.48881519e-01 9.68105755e-01] [6.84009334e-01 3.98881519e-01 7.18105755e-01] [3.15990666e-01 6.01118481e-01 7.18105755e-01] [3.15990666e-01 3.98881519e-01 2.81894245e-01] [6.84009334e-01 6.01118481e-01 2.81894245e-01] [5.65990666e-01 8.51118481e-01 5.31894245e-01] [9.34009334e-01 6.48881519e-01 5.31894245e-01] [9.34009334e-01 8.51118481e-01 9.68105755e-01] [5.65990666e-01 6.48881519e-01 9.68105755e-01] [6.84009334e-01 8.98881519e-01 2.18105755e-01] [3.15990666e-01 1.01118481e-01 2.18105755e-01] [3.15990666e-01 8.98881519e-01 7.81894245e-01] [6.84009334e-01 1.01118481e-01 7.81894245e-01] [5.65990666e-01 3.51118481e-01 3.18942446e-02] [9.34009334e-01 1.48881519e-01 3.18942446e-02] [9.34009334e-01 3.51118481e-01 4.68105755e-01] [5.65990666e-01 1.48881519e-01 4.68105755e-01]] cellpar = Cell([24.389101532227976, 10.511806100691981, 5.477560852994681]) forces = [[-4.80990218e-30 1.24385293e-29 4.32103361e-30] [ 1.80371332e-30 8.81062493e-30 -3.51083981e-30] [-2.70556998e-30 -2.59136027e-31 -8.10193802e-31] [-4.80990218e-30 -1.24385293e-29 -2.16051681e-30] [-1.20247554e-30 -1.55481616e-30 4.32103361e-30] [ 8.41732881e-30 2.07308822e-30 -1.35032300e-30] [ 9.61980436e-30 -8.29235288e-30 4.32103361e-30] [ 0.00000000e+00 8.29235288e-30 -4.32103361e-30] [ 1.35278499e-30 2.59136027e-30 1.89045221e-30] [ 1.20247554e-30 -1.08837131e-29 6.75161502e-30] [ 8.11670993e-30 -8.09800086e-30 3.51083981e-30] [ 2.04420843e-29 8.42192089e-30 -1.08025840e-30] [ 4.65959273e-30 3.62790438e-30 5.40129202e-31] [-4.80990218e-30 -1.26976653e-29 -1.62038760e-30] [ 9.31918547e-30 -7.77408082e-30 4.59109821e-30] [-9.01856658e-30 1.71029778e-29 3.24077521e-30] [ 2.33780760e-10 2.59136027e-30 -2.70064601e-31] [-2.33780760e-10 2.07308822e-30 -2.70064601e-31] [-2.33780760e-10 -4.14617644e-30 0.00000000e+00] [ 2.33780760e-10 -1.03654411e-30 1.35032300e-31] [ 2.33780760e-10 0.00000000e+00 -5.40129202e-31] [-2.33780760e-10 0.00000000e+00 -1.35032300e-31] [-2.33780760e-10 1.55481616e-30 4.05096901e-31] [ 2.33780760e-10 0.00000000e+00 -8.10193802e-31] [ 2.33780760e-10 5.18272055e-31 -1.08025840e-30] [-2.33780760e-10 -3.10963233e-30 -5.40129202e-31] [-2.33780760e-10 2.07308822e-30 0.00000000e+00] [ 2.33780760e-10 -2.07308822e-30 5.73887277e-31] [ 2.33780760e-10 2.07308822e-30 1.35032300e-30] [-2.33780760e-10 0.00000000e+00 0.00000000e+00] [-2.33780760e-10 -4.66444849e-30 0.00000000e+00] [ 2.33780760e-10 -1.03654411e-30 5.40129202e-31] [ 9.52971647e-10 -3.10963233e-30 1.08025840e-30] [-9.52971647e-10 1.29568014e-30 5.40129202e-31] [-9.52971647e-10 9.06976096e-31 -1.35032300e-31] [ 9.52971647e-10 -1.81395219e-30 1.35032300e-31] [ 9.52971647e-10 -1.03654411e-30 -1.08025840e-30] [-9.52971647e-10 5.18272055e-31 0.00000000e+00] [-9.52971647e-10 3.10963233e-30 -1.08025840e-30] [ 9.52971647e-10 -1.29568014e-30 3.88217864e-31] [ 9.52971647e-10 -3.62790438e-30 -8.10193802e-31] [-9.52971647e-10 -1.03654411e-30 -1.35032300e-30] [-9.52971647e-10 3.23920034e-31 1.08025840e-30] [ 9.52971647e-10 1.03654411e-30 -8.10193802e-31] [ 9.52971647e-10 -5.18272055e-31 2.16051681e-30] [-9.52971647e-10 -1.03654411e-30 1.08025840e-30] [-9.52971647e-10 -5.18272055e-31 2.70064601e-31] [ 9.52971647e-10 0.00000000e+00 2.70064601e-31] [ 1.20247554e-30 1.49326682e-09 -1.08025840e-30] [ 1.20247554e-30 -1.49326682e-09 1.08025840e-30] [-6.01237772e-31 -1.49326682e-09 -1.48535530e-30] [ 3.00618886e-31 1.49326682e-09 1.08025840e-30] [ 1.20247554e-30 1.49326682e-09 -5.40129202e-31] [ 1.20247554e-30 -1.49326682e-09 5.40129202e-31] [ 3.00618886e-31 -1.49326682e-09 -1.08025840e-30] [-6.01237772e-31 1.49326682e-09 5.40129202e-31] [ 1.80371332e-30 1.49326682e-09 1.89045221e-30] [ 1.80371332e-30 -1.49326682e-09 0.00000000e+00] [-6.01237772e-31 -1.49326682e-09 1.08025840e-30] [-9.01856658e-31 1.49326682e-09 -5.40129202e-31] [-6.76392494e-31 1.49326682e-09 -1.01274225e-30] [ 2.10433220e-30 -1.49326682e-09 0.00000000e+00] [-6.01237772e-31 -1.49326682e-09 9.45226103e-31] [-6.01237772e-31 1.49326682e-09 -1.08025840e-30] [-1.80937000e-09 1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 5.54181500e-10] [-1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 -5.54181500e-10] [-1.80937000e-09 1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 5.54181500e-10] [-1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 -5.54181500e-10] [-1.80937000e-09 1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 5.54181500e-10] [-1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 -5.54181500e-10] [-1.80937000e-09 1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 5.54181500e-10] [ 1.80937000e-09 -1.88467299e-09 5.54181500e-10] [-1.80937000e-09 1.88467299e-09 5.54181500e-10] [-1.80937000e-09 -1.88467299e-09 -5.54181500e-10] [ 1.80937000e-09 1.88467299e-09 -5.54181500e-10]] stress = [ 2.84401147e-11 1.52772976e-11 -5.83129309e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.65663905249633 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -696.844812 2.021598 BFGS: 1 15:16:30 -698.256760 1.172165 BFGS: 2 15:16:30 -699.308931 0.829588 BFGS: 3 15:16:30 -699.584609 0.811315 BFGS: 4 15:16:31 -699.779342 0.933660 BFGS: 5 15:16:31 -699.810177 0.928398 BFGS: 6 15:16:31 -699.862073 0.899984 BFGS: 7 15:16:31 -699.908920 0.875924 BFGS: 8 15:16:31 -699.956453 0.856790 BFGS: 9 15:16:31 -700.004650 0.841619 BFGS: 10 15:16:31 -700.052919 0.828321 BFGS: 11 15:16:32 -700.101026 0.816175 BFGS: 12 15:16:32 -700.148825 0.804761 BFGS: 13 15:16:32 -700.196249 0.793815 BFGS: 14 15:16:32 -700.243274 0.783166 BFGS: 15 15:16:32 -700.289900 0.772704 BFGS: 16 15:16:32 -700.336134 0.762357 BFGS: 17 15:16:32 -700.381989 0.752080 BFGS: 18 15:16:33 -700.427472 0.741842 BFGS: 19 15:16:33 -700.472587 0.731626 BFGS: 20 15:16:33 -700.517336 0.721419 BFGS: 21 15:16:33 -700.561713 0.711213 BFGS: 22 15:16:33 -700.605713 0.701003 BFGS: 23 15:16:33 -700.649324 0.690786 BFGS: 24 15:16:33 -700.692535 0.680560 BFGS: 25 15:16:34 -700.735330 0.670324 BFGS: 26 15:16:34 -700.777693 0.660078 BFGS: 27 15:16:34 -700.819608 0.649822 BFGS: 28 15:16:34 -700.861056 0.639556 BFGS: 29 15:16:34 -700.902019 0.629279 BFGS: 30 15:16:34 -700.942480 0.618994 BFGS: 31 15:16:34 -700.982424 0.608797 BFGS: 32 15:16:34 -701.021834 0.598613 BFGS: 33 15:16:34 -701.060696 0.588426 BFGS: 34 15:16:35 -701.098995 0.578233 BFGS: 35 15:16:35 -701.136716 0.568034 BFGS: 36 15:16:35 -701.173844 0.557830 BFGS: 37 15:16:35 -701.210364 0.547621 BFGS: 38 15:16:35 -701.246263 0.537409 BFGS: 39 15:16:35 -701.281527 0.527192 BFGS: 40 15:16:35 -701.316144 0.516973 BFGS: 41 15:16:35 -701.350102 0.506752 BFGS: 42 15:16:35 -701.383392 0.496528 BFGS: 43 15:16:35 -701.416002 0.486304 BFGS: 44 15:16:36 -701.447924 0.476079 BFGS: 45 15:16:36 -701.479150 0.465853 BFGS: 46 15:16:36 -701.509672 0.455628 BFGS: 47 15:16:36 -701.539483 0.445404 BFGS: 48 15:16:36 -701.568577 0.435181 BFGS: 49 15:16:36 -701.596949 0.424959 BFGS: 50 15:16:36 -701.624594 0.414740 BFGS: 51 15:16:36 -701.651509 0.404523 BFGS: 52 15:16:36 -701.677689 0.394309 BFGS: 53 15:16:37 -701.703132 0.384098 BFGS: 54 15:16:37 -701.727836 0.373891 BFGS: 55 15:16:37 -701.751798 0.363688 BFGS: 56 15:16:37 -701.775019 0.353490 BFGS: 57 15:16:37 -701.797497 0.343296 BFGS: 58 15:16:37 -701.819233 0.333108 BFGS: 59 15:16:37 -701.840226 0.322926 BFGS: 60 15:16:37 -701.860478 0.312749 BFGS: 61 15:16:37 -701.879991 0.302579 BFGS: 62 15:16:37 -701.898765 0.292415 BFGS: 63 15:16:38 -701.916805 0.282259 BFGS: 64 15:16:38 -701.934112 0.272110 BFGS: 65 15:16:38 -701.950690 0.261969 BFGS: 66 15:16:38 -701.966543 0.251836 BFGS: 67 15:16:38 -701.981676 0.241711 BFGS: 68 15:16:38 -701.996094 0.231596 BFGS: 69 15:16:38 -702.009803 0.221489 BFGS: 70 15:16:38 -702.022809 0.211393 BFGS: 71 15:16:38 -702.035118 0.201306 BFGS: 72 15:16:39 -702.046740 0.204135 BFGS: 73 15:16:39 -702.057683 0.209686 BFGS: 74 15:16:39 -702.067950 0.215422 BFGS: 75 15:16:39 -702.077528 0.221260 BFGS: 76 15:16:39 -702.086431 0.226999 BFGS: 77 15:16:39 -702.094675 0.232623 BFGS: 78 15:16:39 -702.102278 0.238122 BFGS: 79 15:16:39 -702.109260 0.243483 BFGS: 80 15:16:39 -702.115645 0.248652 BFGS: 81 15:16:39 -702.121463 0.253671 BFGS: 82 15:16:40 -702.126744 0.258516 BFGS: 83 15:16:40 -702.131528 0.263162 BFGS: 84 15:16:40 -702.135861 0.267582 BFGS: 85 15:16:40 -702.139799 0.271744 BFGS: 86 15:16:40 -702.143415 0.275609 BFGS: 87 15:16:40 -702.146796 0.279126 BFGS: 88 15:16:40 -702.150047 0.282234 BFGS: 89 15:16:40 -702.153296 0.284862 BFGS: 90 15:16:41 -702.156684 0.286931 BFGS: 91 15:16:41 -702.160360 0.288359 BFGS: 92 15:16:41 -702.164470 0.289066 BFGS: 93 15:16:41 -702.169148 0.288985 BFGS: 94 15:16:41 -702.174511 0.288053 BFGS: 95 15:16:41 -702.180657 0.286221 BFGS: 96 15:16:41 -702.187666 0.283445 BFGS: 97 15:16:41 -702.195606 0.279681 BFGS: 98 15:16:42 -702.204531 0.274889 BFGS: 99 15:16:42 -702.214489 0.269024 BFGS: 100 15:16:42 -702.225521 0.262035 BFGS: 101 15:16:42 -702.237665 0.253861 BFGS: 102 15:16:42 -702.250952 0.244432 BFGS: 103 15:16:42 -702.264248 0.234552 BFGS: 104 15:16:42 -702.277285 0.224478 BFGS: 105 15:16:42 -702.290101 0.214237 BFGS: 106 15:16:43 -702.302715 0.203849 BFGS: 107 15:16:43 -702.315137 0.193335 BFGS: 108 15:16:43 -702.327368 0.182708 BFGS: 109 15:16:43 -702.339404 0.171982 BFGS: 110 15:16:43 -702.351239 0.161168 BFGS: 111 15:16:43 -702.362861 0.154272 BFGS: 112 15:16:43 -702.374260 0.156664 BFGS: 113 15:16:43 -702.385421 0.158692 BFGS: 114 15:16:43 -702.396333 0.160388 BFGS: 115 15:16:44 -702.406980 0.161776 BFGS: 116 15:16:44 -702.417350 0.162882 BFGS: 117 15:16:44 -702.427429 0.163728 BFGS: 118 15:16:44 -702.437205 0.166565 BFGS: 119 15:16:44 -702.446666 0.171559 BFGS: 120 15:16:44 -702.455801 0.176655 BFGS: 121 15:16:44 -702.464602 0.181848 BFGS: 122 15:16:44 -702.473060 0.187135 BFGS: 123 15:16:44 -702.481168 0.192512 BFGS: 124 15:16:44 -702.488922 0.197976 BFGS: 125 15:16:45 -702.496318 0.203525 BFGS: 126 15:16:45 -702.503356 0.209154 BFGS: 127 15:16:45 -702.510036 0.214862 BFGS: 128 15:16:45 -702.516362 0.220646 BFGS: 129 15:16:45 -702.522341 0.226504 BFGS: 130 15:16:45 -702.527982 0.232432 BFGS: 131 15:16:45 -702.533298 0.238430 BFGS: 132 15:16:45 -702.538307 0.244494 BFGS: 133 15:16:45 -702.543031 0.250623 BFGS: 134 15:16:45 -702.547498 0.256813 BFGS: 135 15:16:46 -702.551741 0.263062 BFGS: 136 15:16:46 -702.555804 0.269366 BFGS: 137 15:16:46 -702.559734 0.275721 BFGS: 138 15:16:46 -702.563589 0.282121 BFGS: 139 15:16:46 -702.567435 0.288560 BFGS: 140 15:16:46 -702.571344 0.295031 BFGS: 141 15:16:46 -702.575391 0.301523 BFGS: 142 15:16:46 -702.579653 0.308025 BFGS: 143 15:16:46 -702.584205 0.314512 BFGS: 144 15:16:46 -702.588950 0.320736 BFGS: 145 15:16:47 -702.593846 0.326608 BFGS: 146 15:16:47 -702.598920 0.332157 BFGS: 147 15:16:47 -702.604190 0.337406 BFGS: 148 15:16:47 -702.609660 0.342382 BFGS: 149 15:16:47 -702.615331 0.347107 BFGS: 150 15:16:47 -702.621195 0.351604 BFGS: 151 15:16:47 -702.627245 0.355893 BFGS: 152 15:16:47 -702.633470 0.359994 BFGS: 153 15:16:47 -702.639861 0.363925 BFGS: 154 15:16:47 -702.646406 0.367700 BFGS: 155 15:16:48 -702.653095 0.371334 BFGS: 156 15:16:48 -702.659918 0.374840 BFGS: 157 15:16:48 -702.666865 0.378229 BFGS: 158 15:16:48 -702.673928 0.381512 BFGS: 159 15:16:48 -702.681099 0.384697 BFGS: 160 15:16:48 -702.688370 0.387793 BFGS: 161 15:16:48 -702.695734 0.390808 BFGS: 162 15:16:48 -702.703184 0.393747 BFGS: 163 15:16:48 -702.710714 0.396618 BFGS: 164 15:16:49 -702.718318 0.399427 BFGS: 165 15:16:49 -702.725992 0.402177 BFGS: 166 15:16:49 -702.733729 0.404874 BFGS: 167 15:16:49 -702.741526 0.407522 BFGS: 168 15:16:49 -702.749377 0.410126 BFGS: 169 15:16:49 -702.757278 0.412689 BFGS: 170 15:16:49 -702.765226 0.415267 BFGS: 171 15:16:49 -702.773207 0.417846 BFGS: 172 15:16:49 -702.781149 0.420430 BFGS: 173 15:16:49 -702.789201 0.422904 BFGS: 174 15:16:50 -702.797476 0.425228 BFGS: 175 15:16:50 -702.805993 0.425830 BFGS: 176 15:16:50 -702.815076 0.425599 BFGS: 177 15:16:50 -702.824731 0.424946 BFGS: 178 15:16:50 -702.834889 0.424001 BFGS: 179 15:16:50 -702.845495 0.422829 BFGS: 180 15:16:50 -702.856502 0.421468 BFGS: 181 15:16:50 -702.867870 0.419945 BFGS: 182 15:16:50 -702.879562 0.418278 BFGS: 183 15:16:50 -702.891547 0.416484 BFGS: 184 15:16:51 -702.903795 0.414573 BFGS: 185 15:16:51 -702.916280 0.412557 BFGS: 186 15:16:51 -702.928976 0.410443 BFGS: 187 15:16:51 -702.941862 0.408240 BFGS: 188 15:16:51 -702.954915 0.405955 BFGS: 189 15:16:51 -702.968117 0.403592 BFGS: 190 15:16:51 -702.981447 0.401158 BFGS: 191 15:16:51 -702.994890 0.398658 BFGS: 192 15:16:51 -703.008427 0.396096 BFGS: 193 15:16:52 -703.022045 0.393476 BFGS: 194 15:16:52 -703.035727 0.390802 BFGS: 195 15:16:52 -703.049461 0.388077 BFGS: 196 15:16:52 -703.063233 0.385305 BFGS: 197 15:16:52 -703.077032 0.382488 BFGS: 198 15:16:52 -703.090846 0.379630 BFGS: 199 15:16:52 -703.104663 0.376733 BFGS: 200 15:16:52 -703.118475 0.373799 BFGS: 201 15:16:52 -703.132272 0.370831 BFGS: 202 15:16:52 -703.146044 0.367831 BFGS: 203 15:16:53 -703.159784 0.364800 BFGS: 204 15:16:53 -703.173484 0.361741 BFGS: 205 15:16:53 -703.187136 0.358655 BFGS: 206 15:16:53 -703.200734 0.355543 BFGS: 207 15:16:53 -703.214272 0.352409 BFGS: 208 15:16:53 -703.227744 0.349252 BFGS: 209 15:16:53 -703.241144 0.346074 BFGS: 210 15:16:53 -703.254467 0.342876 BFGS: 211 15:16:53 -703.267709 0.339660 BFGS: 212 15:16:53 -703.280864 0.336426 BFGS: 213 15:16:54 -703.293929 0.333176 BFGS: 214 15:16:54 -703.306901 0.329910 BFGS: 215 15:16:54 -703.319775 0.326630 BFGS: 216 15:16:54 -703.332548 0.323336 BFGS: 217 15:16:54 -703.345217 0.320029 BFGS: 218 15:16:54 -703.357780 0.316709 BFGS: 219 15:16:54 -703.370233 0.313378 BFGS: 220 15:16:54 -703.382575 0.310036 BFGS: 221 15:16:54 -703.394802 0.306683 BFGS: 222 15:16:54 -703.406913 0.303321 BFGS: 223 15:16:55 -703.418906 0.299949 BFGS: 224 15:16:55 -703.430779 0.296568 BFGS: 225 15:16:55 -703.442530 0.293179 BFGS: 226 15:16:55 -703.454157 0.289782 BFGS: 227 15:16:55 -703.465660 0.286377 BFGS: 228 15:16:55 -703.477037 0.282965 BFGS: 229 15:16:55 -703.488286 0.279547 BFGS: 230 15:16:56 -703.499407 0.276121 BFGS: 231 15:16:56 -703.510398 0.272690 BFGS: 232 15:16:56 -703.521258 0.269252 BFGS: 233 15:16:56 -703.531986 0.265809 BFGS: 234 15:16:56 -703.542582 0.262361 BFGS: 235 15:16:56 -703.553045 0.258907 BFGS: 236 15:16:56 -703.563373 0.255449 BFGS: 237 15:16:56 -703.573567 0.251985 BFGS: 238 15:16:57 -703.583625 0.248518 BFGS: 239 15:16:57 -703.593547 0.245045 BFGS: 240 15:16:57 -703.603332 0.241569 BFGS: 241 15:16:57 -703.612981 0.238089 BFGS: 242 15:16:57 -703.622491 0.234605 BFGS: 243 15:16:57 -703.631863 0.231117 BFGS: 244 15:16:57 -703.641097 0.227625 BFGS: 245 15:16:57 -703.650192 0.224130 BFGS: 246 15:16:57 -703.659147 0.220632 BFGS: 247 15:16:58 -703.667963 0.217131 BFGS: 248 15:16:58 -703.676639 0.213626 BFGS: 249 15:16:58 -703.685174 0.210119 BFGS: 250 15:16:58 -703.693569 0.206609 BFGS: 251 15:16:58 -703.701823 0.203095 BFGS: 252 15:16:58 -703.709937 0.199580 BFGS: 253 15:16:58 -703.717908 0.196061 BFGS: 254 15:16:58 -703.725739 0.192540 BFGS: 255 15:16:59 -703.733427 0.189017 BFGS: 256 15:16:59 -703.740974 0.185491 BFGS: 257 15:16:59 -703.748379 0.181962 BFGS: 258 15:16:59 -703.755641 0.178432 BFGS: 259 15:16:59 -703.762761 0.174899 BFGS: 260 15:16:59 -703.769739 0.171364 BFGS: 261 15:16:59 -703.776574 0.167827 BFGS: 262 15:16:59 -703.783266 0.164288 BFGS: 263 15:16:59 -703.789816 0.160747 BFGS: 264 15:17:00 -703.796222 0.157204 BFGS: 265 15:17:00 -703.802486 0.153659 BFGS: 266 15:17:00 -703.808606 0.150112 BFGS: 267 15:17:00 -703.814584 0.146564 BFGS: 268 15:17:00 -703.820418 0.143013 BFGS: 269 15:17:00 -703.826108 0.139461 BFGS: 270 15:17:00 -703.831655 0.135907 BFGS: 271 15:17:00 -703.837059 0.132352 BFGS: 272 15:17:01 -703.842319 0.128794 BFGS: 273 15:17:01 -703.847436 0.125236 BFGS: 274 15:17:01 -703.852409 0.121675 BFGS: 275 15:17:01 -703.857229 0.117559 BFGS: 276 15:17:01 -703.861894 0.113298 BFGS: 277 15:17:01 -703.866405 0.109031 BFGS: 278 15:17:01 -703.870759 0.104756 BFGS: 279 15:17:01 -703.874955 0.100470 BFGS: 280 15:17:02 -703.878990 0.096170 BFGS: 281 15:17:02 -703.882862 0.091856 BFGS: 282 15:17:02 -703.886567 0.087526 BFGS: 283 15:17:02 -703.890105 0.083182 BFGS: 284 15:17:02 -703.893473 0.078821 BFGS: 285 15:17:02 -703.896669 0.074446 BFGS: 286 15:17:02 -703.899691 0.070055 BFGS: 287 15:17:02 -703.902538 0.065648 BFGS: 288 15:17:03 -703.905207 0.061226 BFGS: 289 15:17:03 -703.907696 0.056787 BFGS: 290 15:17:03 -703.910004 0.052333 BFGS: 291 15:17:03 -703.912130 0.047862 BFGS: 292 15:17:03 -703.914070 0.043374 BFGS: 293 15:17:03 -703.915824 0.038869 BFGS: 294 15:17:03 -703.917390 0.034345 BFGS: 295 15:17:03 -703.918765 0.029802 BFGS: 296 15:17:04 -703.919949 0.025239 BFGS: 297 15:17:04 -703.920938 0.020652 BFGS: 298 15:17:04 -703.921731 0.016038 BFGS: 299 15:17:04 -703.922326 0.011393 BFGS: 300 15:17:04 -703.922717 0.006455 BFGS: 301 15:17:04 -703.922865 0.001913 BFGS: 302 15:17:04 -703.922871 0.001525 BFGS: 303 15:17:04 -703.922886 0.001349 BFGS: 304 15:17:04 -703.922891 0.001302 BFGS: 305 15:17:05 -703.922893 0.000894 BFGS: 306 15:17:05 -703.922894 0.000577 BFGS: 307 15:17:05 -703.922895 0.000392 BFGS: 308 15:17:05 -703.922895 0.000359 BFGS: 309 15:17:05 -703.922895 0.000362 BFGS: 310 15:17:05 -703.922895 0.000240 BFGS: 311 15:17:05 -703.922895 0.000120 BFGS: 312 15:17:05 -703.922895 0.000050 BFGS: 313 15:17:06 -703.922895 0.000031 BFGS: 314 15:17:06 -703.922895 0.000018 BFGS: 315 15:17:06 -703.922895 0.000009 BFGS: 316 15:17:06 -703.922895 0.000007 BFGS: 317 15:17:06 -703.922895 0.000003 BFGS: 318 15:17:06 -703.922895 0.000002 BFGS: 319 15:17:06 -703.922895 0.000001 BFGS: 320 15:17:06 -703.922895 0.000000 BFGS: 321 15:17:07 -703.922895 0.000000 BFGS: 322 15:17:07 -703.922895 0.000000 BFGS: 323 15:17:07 -703.922895 0.000000 BFGS: 324 15:17:07 -703.922895 0.000000 Minimization converged after 324 steps. Maximum force component: 6.9477518110450465e-09 eV/Angstrom Maximum stress component: 1.5951928794476428e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.16810887e-01 6.59919582e-32 0.00000000e+00] [1.83189113e-01 4.86585516e-32 0.00000000e+00] [4.33189113e-01 2.50000000e-01 2.50000000e-01] [6.68108866e-02 2.50000000e-01 2.50000000e-01] [8.16810887e-01 5.00000000e-01 5.00000000e-01] [1.83189113e-01 5.00000000e-01 5.00000000e-01] [4.33189113e-01 7.50000000e-01 7.50000000e-01] [6.68108866e-02 7.50000000e-01 7.50000000e-01] [3.16810887e-01 1.01399420e-32 5.00000000e-01] [6.83189113e-01 8.60216106e-32 5.00000000e-01] [9.33189113e-01 2.50000000e-01 7.50000000e-01] [5.66810887e-01 2.50000000e-01 7.50000000e-01] [3.16810887e-01 5.00000000e-01 0.00000000e+00] [6.83189113e-01 5.00000000e-01 1.44612918e-32] [9.33189113e-01 7.50000000e-01 2.50000000e-01] [5.66810887e-01 7.50000000e-01 2.50000000e-01] [3.40577995e-01 2.42132873e-32 2.22256627e-33] [6.59422005e-01 7.04355888e-32 0.00000000e+00] [9.09422005e-01 2.50000000e-01 2.50000000e-01] [5.90577995e-01 2.50000000e-01 2.50000000e-01] [3.40577995e-01 5.00000000e-01 5.00000000e-01] [6.59422005e-01 5.00000000e-01 5.00000000e-01] [9.09422005e-01 7.50000000e-01 7.50000000e-01] [5.90577995e-01 7.50000000e-01 7.50000000e-01] [8.40577995e-01 9.66282231e-32 5.00000000e-01] [1.59422005e-01 3.80799470e-32 5.00000000e-01] [4.09422005e-01 2.50000000e-01 7.50000000e-01] [9.05779948e-02 2.50000000e-01 7.50000000e-01] [8.40577995e-01 5.00000000e-01 0.00000000e+00] [1.59422005e-01 5.00000000e-01 0.00000000e+00] [4.09422005e-01 7.50000000e-01 2.50000000e-01] [9.05779948e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.48200229e-01 0.00000000e+00] [1.00000000e+00 1.51799771e-01 0.00000000e+00] [2.50000000e-01 4.01799771e-01 2.50000000e-01] [2.50000000e-01 9.82002288e-02 2.50000000e-01] [1.00000000e+00 3.48200229e-01 5.00000000e-01] [1.00000000e+00 6.51799771e-01 5.00000000e-01] [2.50000000e-01 9.01799771e-01 7.50000000e-01] [2.50000000e-01 5.98200229e-01 7.50000000e-01] [5.00000000e-01 8.48200229e-01 5.00000000e-01] [5.00000000e-01 1.51799771e-01 5.00000000e-01] [7.50000000e-01 4.01799771e-01 7.50000000e-01] [7.50000000e-01 9.82002288e-02 7.50000000e-01] [5.00000000e-01 3.48200229e-01 0.00000000e+00] [5.00000000e-01 6.51799771e-01 0.00000000e+00] [7.50000000e-01 9.01799771e-01 2.50000000e-01] [7.50000000e-01 5.98200229e-01 2.50000000e-01] [4.27044344e-01 1.90128065e-01 4.87822297e-01] [5.72955656e-01 8.09871935e-01 4.87822297e-01] [5.72955656e-01 1.90128065e-01 5.12177703e-01] [4.27044344e-01 8.09871935e-01 5.12177703e-01] [8.22955656e-01 5.98719353e-02 7.62177703e-01] [6.77044344e-01 4.40128065e-01 7.62177703e-01] [6.77044344e-01 5.98719353e-02 7.37822297e-01] [8.22955656e-01 4.40128065e-01 7.37822297e-01] [4.27044344e-01 6.90128065e-01 9.87822297e-01] [5.72955656e-01 3.09871935e-01 9.87822297e-01] [5.72955656e-01 6.90128065e-01 1.21777026e-02] [4.27044344e-01 3.09871935e-01 1.21777026e-02] [8.22955656e-01 5.59871935e-01 2.62177703e-01] [6.77044344e-01 9.40128065e-01 2.62177703e-01] [6.77044344e-01 5.59871935e-01 2.37822297e-01] [8.22955656e-01 9.40128065e-01 2.37822297e-01] [9.27044344e-01 1.90128065e-01 9.87822297e-01] [7.29556557e-02 8.09871935e-01 9.87822297e-01] [7.29556557e-02 1.90128065e-01 1.21777026e-02] [9.27044344e-01 8.09871935e-01 1.21777026e-02] [3.22955656e-01 5.98719353e-02 2.62177703e-01] [1.77044344e-01 4.40128065e-01 2.62177703e-01] [1.77044344e-01 5.98719353e-02 2.37822297e-01] [3.22955656e-01 4.40128065e-01 2.37822297e-01] [9.27044344e-01 6.90128065e-01 4.87822297e-01] [7.29556557e-02 3.09871935e-01 4.87822297e-01] [7.29556557e-02 6.90128065e-01 5.12177703e-01] [9.27044344e-01 3.09871935e-01 5.12177703e-01] [3.22955656e-01 5.59871935e-01 7.62177703e-01] [1.77044344e-01 9.40128065e-01 7.62177703e-01] [1.77044344e-01 5.59871935e-01 7.37822297e-01] [3.22955656e-01 9.40128065e-01 7.37822297e-01]] cellpar = Cell([20.29948681152773, 16.995697272267382, 5.018219831007914]) forces = [[ 6.00505183e-30 -5.02771543e-30 9.89669360e-31] [ 8.00673577e-30 -6.70362057e-30 -4.94834680e-31] [ 8.00673577e-30 1.34072411e-29 -1.48450404e-30] [ 6.00505183e-30 -1.67590514e-30 9.89669360e-31] [ 4.00336789e-30 0.00000000e+00 2.96900808e-30] [ 0.00000000e+00 8.37952571e-31 -2.47417340e-30] [-4.00336789e-30 -3.35181028e-30 -9.89669360e-31] [ 2.00168394e-30 -5.02771543e-30 9.89669360e-31] [ 8.00673577e-30 -5.86566800e-30 -5.56689015e-31] [-8.00673577e-30 8.37952571e-30 4.94834680e-31] [-7.50631479e-31 2.19962550e-30 2.47417340e-30] [ 7.50631479e-30 1.67590514e-30 0.00000000e+00] [ 4.50378887e-30 -6.70362057e-30 4.94834680e-31] [ 5.87994658e-30 -7.12259685e-30 -1.14430520e-30] [ 4.00336789e-30 -1.00554309e-29 -9.89669360e-31] [-1.02586302e-29 -4.18976285e-30 -9.89669360e-31] [-1.58745553e-09 1.67590514e-29 -1.58347098e-29] [ 1.58745553e-09 -1.34072411e-29 -2.02882219e-29] [ 1.58745553e-09 6.70362057e-30 -3.95867744e-30] [-1.58745553e-09 -2.68144823e-29 3.95867744e-30] [-1.58745553e-09 -6.70362057e-30 3.95867744e-30] [ 1.58745553e-09 0.00000000e+00 3.95867744e-30] [ 1.58745553e-09 -1.00554309e-29 7.91735488e-30] [-1.58745553e-09 6.70362057e-30 1.23708670e-29] [-1.58745553e-09 -2.34626720e-29 1.08863630e-29] [ 1.58745553e-09 1.84349566e-29 4.94834680e-30] [ 1.58745553e-09 -2.68144823e-29 2.37520646e-29] [-1.58745553e-09 -6.70362057e-30 3.95867744e-30] [-1.58745553e-09 0.00000000e+00 -1.58347098e-29] [ 1.58745553e-09 6.70362057e-30 -3.95867744e-30] [ 1.58745553e-09 -3.35181028e-30 -1.08863630e-29] [-1.58745553e-09 -1.92729091e-29 -5.44318148e-30] [-3.41794593e-09 1.25692886e-30 -4.94834680e-31] [ 3.41794593e-09 1.67590514e-30 2.47417340e-31] [ 3.41794593e-09 -1.25692886e-30 4.94834680e-31] [-3.41794593e-09 8.37952571e-31 -6.80397685e-31] [-3.41794593e-09 1.25692886e-30 -4.94834680e-31] [ 3.41794593e-09 -8.37952571e-31 7.42252020e-31] [ 3.41794593e-09 -1.25692886e-30 4.94834680e-31] [-3.41794593e-09 -5.02771543e-30 1.76284855e-30] [-3.41794593e-09 -2.09488143e-30 6.18543350e-31] [ 3.41794593e-09 6.28464428e-31 -4.94834680e-31] [ 3.41794593e-09 1.25692886e-30 1.23708670e-31] [-3.41794593e-09 2.09488143e-30 4.94834680e-31] [-3.41794593e-09 -1.25692886e-30 2.47417340e-30] [ 3.41794593e-09 -2.09488143e-30 1.48450404e-30] [ 3.41794593e-09 2.09488143e-30 -6.68799997e-31] [-3.41794593e-09 -6.28464428e-31 4.94834680e-31] [ 1.20101037e-29 -4.27096059e-09 4.94834680e-31] [-4.00336789e-30 4.27096059e-09 4.94834680e-31] [-2.00168394e-30 4.27096059e-09 9.89669360e-31] [ 0.00000000e+00 -4.27096059e-09 2.10304739e-30] [-4.00336789e-30 -4.27096059e-09 9.89669360e-31] [-1.20101037e-29 4.27096059e-09 0.00000000e+00] [ 0.00000000e+00 4.27096059e-09 1.23708670e-30] [-2.00168394e-30 -4.27096059e-09 1.48450404e-30] [-2.30193653e-29 -4.27096059e-09 -7.42252020e-31] [-7.00589380e-30 4.27096059e-09 1.73192138e-30] [ 8.00673577e-30 4.27096059e-09 -7.42252020e-31] [-8.00673577e-30 -4.27096059e-09 -2.47417340e-31] [ 0.00000000e+00 -4.27096059e-09 -2.47417340e-31] [-1.60134715e-29 4.27096059e-09 3.09271675e-30] [-8.00673577e-30 4.27096059e-09 -6.18543350e-31] [-1.60134715e-29 -4.27096059e-09 -1.73192138e-30] [-1.04522129e-09 7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 6.94775181e-09] [-1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 -6.94775181e-09] [-1.04522129e-09 7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 6.94775181e-09] [-1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 -6.94775181e-09] [-1.04522129e-09 7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 6.94775181e-09] [-1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 -6.94775181e-09] [-1.04522129e-09 7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 6.94775181e-09] [ 1.04522129e-09 -7.35478976e-10 6.94775181e-09] [-1.04522129e-09 7.35478976e-10 6.94775181e-09] [-1.04522129e-09 -7.35478976e-10 -6.94775181e-09] [ 1.04522129e-09 7.35478976e-10 -6.94775181e-09]] stress = [8.53789349e-11 5.04587888e-11 1.59519288e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.3325301564818846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1