element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 16:00:42 -482.107916 1.770700 BFGS: 1 16:00:43 -482.597792 0.727822 BFGS: 2 16:00:44 -482.758085 0.551491 BFGS: 3 16:00:45 -482.830104 0.455031 BFGS: 4 16:00:46 -482.860956 0.226785 BFGS: 5 16:00:47 -482.870817 0.225483 BFGS: 6 16:00:48 -482.879902 0.218299 BFGS: 7 16:00:48 -482.889484 0.204466 BFGS: 8 16:00:49 -482.901241 0.186877 BFGS: 9 16:00:49 -482.914854 0.187972 BFGS: 10 16:00:50 -482.930434 0.206179 BFGS: 11 16:00:51 -482.947147 0.179030 BFGS: 12 16:00:51 -482.964054 0.151784 BFGS: 13 16:00:52 -482.980581 0.186391 BFGS: 14 16:00:52 -482.996110 0.194851 BFGS: 15 16:00:53 -483.009523 0.178615 BFGS: 16 16:00:54 -483.022616 0.171831 BFGS: 17 16:00:55 -483.036861 0.191672 BFGS: 18 16:00:55 -483.051569 0.211770 BFGS: 19 16:00:56 -483.066604 0.203424 BFGS: 20 16:00:56 -483.081796 0.185114 BFGS: 21 16:00:57 -483.096864 0.186094 BFGS: 22 16:00:58 -483.111558 0.180352 BFGS: 23 16:00:59 -483.125525 0.168954 BFGS: 24 16:00:59 -483.139136 0.160635 BFGS: 25 16:01:00 -483.152662 0.170275 BFGS: 26 16:01:00 -483.166178 0.174513 BFGS: 27 16:01:01 -483.180369 0.181561 BFGS: 28 16:01:02 -483.195897 0.185369 BFGS: 29 16:01:02 -483.215159 0.216396 BFGS: 30 16:01:03 -483.240212 0.274690 BFGS: 31 16:01:03 -483.281585 0.320189 BFGS: 32 16:01:03 -483.328488 0.380738 BFGS: 33 16:01:03 -483.402403 0.425579 BFGS: 34 16:01:03 -483.448448 0.311695 BFGS: 35 16:01:03 -483.515437 0.320554 BFGS: 36 16:01:03 -483.552478 0.350074 BFGS: 37 16:01:04 -483.598927 0.327231 BFGS: 38 16:01:04 -483.644980 0.283504 BFGS: 39 16:01:04 -483.690960 0.281971 BFGS: 40 16:01:04 -483.733789 0.302182 BFGS: 41 16:01:04 -483.781805 0.309412 BFGS: 42 16:01:04 -483.825226 0.309300 BFGS: 43 16:01:04 -483.868263 0.342823 BFGS: 44 16:01:05 -483.900691 0.260660 BFGS: 45 16:01:05 -483.922924 0.230230 BFGS: 46 16:01:05 -483.938293 0.223512 BFGS: 47 16:01:05 -483.949347 0.218255 BFGS: 48 16:01:05 -483.960559 0.220706 BFGS: 49 16:01:06 -483.971137 0.220009 BFGS: 50 16:01:06 -483.983881 0.216006 BFGS: 51 16:01:06 -483.997863 0.207539 BFGS: 52 16:01:07 -484.012933 0.197275 BFGS: 53 16:01:07 -484.028523 0.205743 BFGS: 54 16:01:08 -484.044281 0.208681 BFGS: 55 16:01:08 -484.059883 0.202628 BFGS: 56 16:01:09 -484.075115 0.190230 BFGS: 57 16:01:09 -484.089795 0.178603 BFGS: 58 16:01:09 -484.103606 0.162796 BFGS: 59 16:01:10 -484.116365 0.153931 BFGS: 60 16:01:11 -484.127899 0.145599 BFGS: 61 16:01:11 -484.138019 0.132379 BFGS: 62 16:01:12 -484.146570 0.114221 BFGS: 63 16:01:12 -484.153367 0.116154 BFGS: 64 16:01:12 -484.158387 0.127819 BFGS: 65 16:01:13 -484.161753 0.137112 BFGS: 66 16:01:13 -484.163791 0.137524 BFGS: 67 16:01:13 -484.168329 0.129263 BFGS: 68 16:01:14 -484.171479 0.117869 BFGS: 69 16:01:14 -484.175000 0.102666 BFGS: 70 16:01:14 -484.179458 0.088973 BFGS: 71 16:01:15 -484.185612 0.092016 BFGS: 72 16:01:15 -484.191921 0.082450 BFGS: 73 16:01:15 -484.197087 0.082557 BFGS: 74 16:01:16 -484.201653 0.075463 BFGS: 75 16:01:16 -484.205434 0.069581 BFGS: 76 16:01:16 -484.208326 0.062081 BFGS: 77 16:01:17 -484.209675 0.064322 BFGS: 78 16:01:17 -484.211181 0.061839 BFGS: 79 16:01:17 -484.212647 0.066512 BFGS: 80 16:01:18 -484.213983 0.066803 BFGS: 81 16:01:18 -484.215660 0.065461 BFGS: 82 16:01:18 -484.218021 0.076944 BFGS: 83 16:01:18 -484.220182 0.076436 BFGS: 84 16:01:19 -484.221987 0.063698 BFGS: 85 16:01:19 -484.223629 0.049899 BFGS: 86 16:01:19 -484.225143 0.053042 BFGS: 87 16:01:19 -484.226255 0.054027 BFGS: 88 16:01:20 -484.227558 0.051799 BFGS: 89 16:01:20 -484.228522 0.047531 BFGS: 90 16:01:20 -484.229307 0.043221 BFGS: 91 16:01:20 -484.229970 0.040478 BFGS: 92 16:01:21 -484.230578 0.039373 BFGS: 93 16:01:21 -484.231113 0.041860 BFGS: 94 16:01:21 -484.231673 0.042081 BFGS: 95 16:01:22 -484.232327 0.034795 BFGS: 96 16:01:22 -484.232924 0.028675 BFGS: 97 16:01:22 -484.233254 0.022862 BFGS: 98 16:01:22 -484.233376 0.020146 BFGS: 99 16:01:22 -484.233447 0.019164 BFGS: 100 16:01:23 -484.233540 0.019005 BFGS: 101 16:01:23 -484.233652 0.018448 BFGS: 102 16:01:23 -484.233766 0.018564 BFGS: 103 16:01:24 -484.233870 0.018593 BFGS: 104 16:01:24 -484.233978 0.018223 BFGS: 105 16:01:24 -484.234111 0.017206 BFGS: 106 16:01:24 -484.234296 0.020186 BFGS: 107 16:01:25 -484.234575 0.023301 BFGS: 108 16:01:25 -484.235009 0.028259 BFGS: 109 16:01:25 -484.235580 0.028989 BFGS: 110 16:01:25 -484.236083 0.020859 BFGS: 111 16:01:26 -484.236314 0.011051 BFGS: 112 16:01:26 -484.236376 0.009016 BFGS: 113 16:01:27 -484.236399 0.006658 BFGS: 114 16:01:28 -484.236428 0.006774 BFGS: 115 16:01:29 -484.236463 0.007260 BFGS: 116 16:01:29 -484.236498 0.008321 BFGS: 117 16:01:30 -484.236522 0.006943 BFGS: 118 16:01:31 -484.236537 0.005165 BFGS: 119 16:01:32 -484.236545 0.005165 BFGS: 120 16:01:32 -484.236550 0.005101 BFGS: 121 16:01:33 -484.236553 0.005070 BFGS: 122 16:01:34 -484.236556 0.005074 BFGS: 123 16:01:34 -484.236559 0.005084 BFGS: 124 16:01:35 -484.236566 0.005043 BFGS: 125 16:01:35 -484.236578 0.005613 BFGS: 126 16:01:37 -484.236602 0.006901 BFGS: 127 16:01:38 -484.236637 0.007488 BFGS: 128 16:01:39 -484.236672 0.005901 BFGS: 129 16:01:40 -484.236689 0.003606 BFGS: 130 16:01:40 -484.236693 0.001332 BFGS: 131 16:01:41 -484.236694 0.000581 BFGS: 132 16:01:42 -484.236694 0.000228 BFGS: 133 16:01:42 -484.236694 0.000052 BFGS: 134 16:01:42 -484.236694 0.000027 BFGS: 135 16:01:43 -484.236694 0.000017 BFGS: 136 16:01:43 -484.236694 0.000006 BFGS: 137 16:01:44 -484.236694 0.000002 BFGS: 138 16:01:44 -484.236694 0.000001 BFGS: 139 16:01:45 -484.236694 0.000000 BFGS: 140 16:01:46 -484.236694 0.000000 BFGS: 141 16:01:46 -484.236694 0.000000 BFGS: 142 16:01:47 -484.236694 0.000000 BFGS: 143 16:01:47 -484.236694 0.000000 BFGS: 144 16:01:48 -484.236694 0.000000 Minimization converged after 144 steps. Maximum force component: 4.043920868307406e-09 eV/Angstrom Maximum stress component: 2.7632498094896968e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [1. 0. 0.5 ] [1. 0.27476791 0.25 ] [1. 0.72523209 0.75 ] [0.05447176 0.27607207 0.95896468] [0.94552824 0.27607207 0.54103532] [0.94552824 0.72392793 0.04103532] [0.05447176 0.72392793 0.45896468] [0.74134545 0.21991252 0.98950038] [0.25865455 0.21991252 0.51049962] [0.25865455 0.78008748 0.01049962] [0.74134545 0.78008748 0.48950038] [0.11140352 0.22524321 0.12142243] [0.88859648 0.22524321 0.37857757] [0.88859648 0.77475679 0.87857757] [0.11140352 0.77475679 0.62142243] [0.6657601 0.51191327 0.97055354] [0.3342399 0.51191327 0.52944646] [0.3342399 0.48808673 0.02944646] [0.6657601 0.48808673 0.47055354] [0.64581983 0.68422158 0.08901502] [0.35418017 0.68422158 0.41098498] [0.35418017 0.31577842 0.91098498] [0.64581983 0.31577842 0.58901502] [0.94762032 0.48425969 0.13413635] [0.05237968 0.48425969 0.36586365] [0.05237968 0.51574031 0.86586365] [0.94762032 0.51574031 0.63413635] [0.67767314 0.42141358 0.24862468] [0.32232686 0.42141358 0.25137532] [0.32232686 0.57858642 0.75137532] [0.67767314 0.57858642 0.74862468] [0.40769415 0.64254225 0.16627171] [0.59230585 0.64254225 0.33372829] [0.59230585 0.35745775 0.83372829] [0.40769415 0.35745775 0.66627171] [0.5 0.53156669 0.25 ] [0.5 0.46843331 0.75 ] [0.9803037 0.17671267 0.01932788] [0.0196963 0.17671267 0.48067212] [0.0196963 0.82328733 0.98067212] [0.9803037 0.82328733 0.51932788] [0.80416851 0.60356656 0.05981808] [0.19583149 0.60356656 0.44018192] [0.19583149 0.39643344 0.94018192] [0.80416851 0.39643344 0.55981808] [0.90089907 0.34674403 0.30977055] [0.09910093 0.34674403 0.19022945] [0.09910093 0.65325597 0.69022945] [0.90089907 0.65325597 0.80977055] [0.41366736 0.65343926 0.07384525] [0.58633264 0.65343926 0.42615475] [0.58633264 0.34656074 0.92615475] [0.41366736 0.34656074 0.57384525]] cellpar = Cell([[7.233272232118929, 5.573036497887309e-19, -0.02625254099306395], [6.631698501266224e-19, 8.761992623632016, 7.4881481065550955e-19], [-7.6133117319779835, 7.149889537532208e-19, 15.233391074763045]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.04009319e-29 7.98034651e-10 6.82014002e-29] [-6.04009319e-29 -7.98034651e-10 -6.82014002e-29] [-2.27399685e-09 -2.25963887e-09 1.82478382e-09] [ 2.27399685e-09 -2.25963887e-09 -1.82478382e-09] [ 2.27399685e-09 2.25963887e-09 -1.82478382e-09] [-2.27399685e-09 2.25963887e-09 1.82478382e-09] [ 3.55341909e-09 -1.99809585e-09 -1.98694652e-09] [-3.55341909e-09 -1.99809585e-09 1.98694652e-09] [-3.55341909e-09 1.99809585e-09 1.98694652e-09] [ 3.55341909e-09 1.99809585e-09 -1.98694652e-09] [ 4.20613328e-10 -4.34955678e-10 -1.76865294e-09] [-4.20613328e-10 -4.34955678e-10 1.76865294e-09] [-4.20613328e-10 4.34955678e-10 1.76865294e-09] [ 4.20613328e-10 4.34955678e-10 -1.76865294e-09] [ 7.20902789e-10 4.04392087e-09 6.86346515e-10] [-7.20902789e-10 4.04392087e-09 -6.86346515e-10] [-7.20902789e-10 -4.04392087e-09 -6.86346515e-10] [ 7.20902789e-10 -4.04392087e-09 6.86346515e-10] [ 2.35734012e-09 -1.14573552e-09 1.25104572e-09] [-2.35734012e-09 -1.14573552e-09 -1.25104572e-09] [-2.35734012e-09 1.14573552e-09 -1.25104572e-09] [ 2.35734012e-09 1.14573552e-09 1.25104572e-09] [-2.73615019e-09 9.36223077e-10 1.23658468e-10] [ 2.73615019e-09 9.36223077e-10 -1.23658468e-10] [ 2.73615019e-09 -9.36223077e-10 -1.23658468e-10] [-2.73615019e-09 -9.36223077e-10 1.23658468e-10] [-1.23555588e-09 2.88620721e-10 -9.07207318e-10] [ 1.23555588e-09 2.88620721e-10 9.07207318e-10] [ 1.23555588e-09 -2.88620721e-10 9.07207318e-10] [-1.23555588e-09 -2.88620721e-10 -9.07207318e-10] [-4.80533356e-10 1.10690176e-09 -1.60060873e-09] [ 4.80533356e-10 1.10690176e-09 1.60060873e-09] [ 4.80533356e-10 -1.10690176e-09 1.60060873e-09] [-4.80533356e-10 -1.10690176e-09 -1.60060873e-09] [-1.32123025e-28 -1.74564777e-09 -1.49186031e-28] [ 1.29270002e-28 1.74564777e-09 1.49196386e-28] [ 3.57690769e-09 -1.87538831e-09 1.86128178e-09] [-3.57690769e-09 -1.87538831e-09 -1.86128178e-09] [-3.57690769e-09 1.87538831e-09 -1.86128178e-09] [ 3.57690769e-09 1.87538831e-09 1.86128178e-09] [ 2.94914258e-09 -1.21627081e-09 -1.74802302e-09] [-2.94914258e-09 -1.21627081e-09 1.74802302e-09] [-2.94914258e-09 1.21627081e-09 1.74802302e-09] [ 2.94914258e-09 1.21627081e-09 -1.74802302e-09] [ 3.85375059e-10 -1.45612409e-09 1.15855192e-09] [-3.85375059e-10 -1.45612409e-09 -1.15855192e-09] [-3.85375059e-10 1.45612409e-09 -1.15855192e-09] [ 3.85375059e-10 1.45612409e-09 1.15855192e-09] [ 5.98523094e-10 1.33621976e-09 -2.74706457e-09] [-5.98523094e-10 1.33621976e-09 2.74706457e-09] [-5.98523094e-10 -1.33621976e-09 2.74706457e-09] [ 5.98523094e-10 -1.33621976e-09 -2.74706457e-09]] stress = [-2.76324981e-11 1.62157630e-12 -8.82583051e-12 -1.89558112e-30 2.00128271e-11 3.16262257e-30] energy per atom = -8.967346189414759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0