element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 19:01:49 -364.695449 1.0582 BFGS: 1 19:01:50 -364.928725 0.6143 BFGS: 2 19:01:50 -365.056875 0.2734 BFGS: 3 19:01:51 -365.066309 0.2494 BFGS: 4 19:01:52 -365.070453 0.2252 BFGS: 5 19:01:52 -365.073794 0.2054 BFGS: 6 19:01:54 -365.083542 0.1733 BFGS: 7 19:01:55 -365.095675 0.2086 BFGS: 8 19:01:55 -365.106403 0.1516 BFGS: 9 19:01:56 -365.112133 0.0900 BFGS: 10 19:01:57 -365.113803 0.0802 BFGS: 11 19:01:57 -365.115433 0.0530 BFGS: 12 19:01:57 -365.116588 0.0471 BFGS: 13 19:01:57 -365.117097 0.0190 BFGS: 14 19:01:57 -365.117168 0.0058 BFGS: 15 19:01:57 -365.117173 0.0047 BFGS: 16 19:01:58 -365.117175 0.0044 BFGS: 17 19:02:00 -365.117180 0.0039 BFGS: 18 19:02:00 -365.117185 0.0037 BFGS: 19 19:02:03 -365.117191 0.0041 BFGS: 20 19:02:03 -365.117197 0.0043 BFGS: 21 19:02:04 -365.117208 0.0038 BFGS: 22 19:02:04 -365.117226 0.0044 BFGS: 23 19:02:04 -365.117251 0.0052 BFGS: 24 19:02:06 -365.117272 0.0044 BFGS: 25 19:02:06 -365.117283 0.0034 BFGS: 26 19:02:08 -365.117288 0.0038 BFGS: 27 19:02:08 -365.117291 0.0038 BFGS: 28 19:02:09 -365.117294 0.0036 BFGS: 29 19:02:11 -365.117299 0.0042 BFGS: 30 19:02:11 -365.117311 0.0061 BFGS: 31 19:02:11 -365.117344 0.0097 BFGS: 32 19:02:12 -365.117488 0.0211 BFGS: 33 19:02:13 -365.118257 0.0760 BFGS: 34 19:02:13 -365.118114 0.1267 BFGS: 35 19:02:13 -365.119122 0.1025 BFGS: 36 19:02:13 -365.120380 0.1091 BFGS: 37 19:02:14 -365.129103 0.1505 BFGS: 38 19:02:15 -365.147881 0.1692 BFGS: 39 19:02:16 -365.178287 0.1641 BFGS: 40 19:02:16 -365.213008 0.1464 BFGS: 41 19:02:17 -365.246903 0.1243 BFGS: 42 19:02:17 -365.276492 0.1050 BFGS: 43 19:02:18 -365.302851 0.0940 BFGS: 44 19:02:18 -365.325805 0.1051 BFGS: 45 19:02:19 -365.345726 0.1122 BFGS: 46 19:02:19 -365.363077 0.1156 BFGS: 47 19:02:20 -365.378249 0.1158 BFGS: 48 19:02:21 -365.391841 0.1161 BFGS: 49 19:02:22 -365.404298 0.1172 BFGS: 50 19:02:22 -365.415825 0.1173 BFGS: 51 19:02:23 -365.426547 0.1254 BFGS: 52 19:02:24 -365.436625 0.1315 BFGS: 53 19:02:24 -365.446638 0.1351 BFGS: 54 19:02:25 -365.456626 0.1485 BFGS: 55 19:02:25 -365.466657 0.1638 BFGS: 56 19:02:25 -365.476650 0.1795 BFGS: 57 19:02:25 -365.486480 0.1955 BFGS: 58 19:02:25 -365.495748 0.2118 BFGS: 59 19:02:26 -365.504346 0.2288 BFGS: 60 19:02:26 -365.512231 0.2473 BFGS: 61 19:02:27 -365.519296 0.2661 BFGS: 62 19:02:28 -365.525522 0.2855 BFGS: 63 19:02:29 -365.530925 0.3051 BFGS: 64 19:02:29 -365.535606 0.3241 BFGS: 65 19:02:30 -365.539598 0.3422 BFGS: 66 19:02:31 -365.542990 0.3600 BFGS: 67 19:02:32 -365.545707 0.3773 BFGS: 68 19:02:32 -365.547967 0.3932 BFGS: 69 19:02:33 -365.549648 0.4141 BFGS: 70 19:02:33 -365.550605 0.4266 BFGS: 71 19:02:34 -365.551018 0.4428 BFGS: 72 19:02:35 -365.551203 0.4479 BFGS: 73 19:02:36 -365.551302 0.4545 BFGS: 74 19:02:36 -365.551312 0.4540 BFGS: 75 19:02:37 -365.551316 0.4529 BFGS: 76 19:02:37 -365.551318 0.4524 BFGS: 77 19:02:38 -365.551320 0.4515 BFGS: 78 19:02:39 -365.551321 0.4512 BFGS: 79 19:02:40 -365.551328 0.4500 BFGS: 80 19:02:40 -365.551343 0.4487 BFGS: 81 19:02:41 -365.551383 0.4463 BFGS: 82 19:02:41 -365.551485 0.4427 BFGS: 83 19:02:41 -365.551753 0.4369 BFGS: 84 19:02:42 -365.552448 0.4276 BFGS: 85 19:02:42 -365.554253 0.4124 BFGS: 86 19:02:43 -365.558858 0.3885 BFGS: 87 19:02:44 -365.570142 0.3664 BFGS: 88 19:02:44 -365.593390 0.3368 BFGS: 89 19:02:44 -365.613564 0.3010 BFGS: 90 19:02:45 -365.633097 0.2634 BFGS: 91 19:02:45 -365.651472 0.2310 BFGS: 92 19:02:46 -365.667909 0.1944 BFGS: 93 19:02:47 -365.681740 0.1545 BFGS: 94 19:02:48 -365.692490 0.1126 BFGS: 95 19:02:49 -365.699851 0.0692 BFGS: 96 19:02:49 -365.703633 0.0249 BFGS: 97 19:02:49 -365.704139 0.0035 BFGS: 98 19:02:50 -365.704142 0.0016 BFGS: 99 19:02:50 -365.704143 0.0001 BFGS: 100 19:02:51 -365.704143 0.0000 BFGS: 101 19:02:52 -365.704143 0.0000 BFGS: 102 19:02:53 -365.704143 0.0000 BFGS: 103 19:02:54 -365.704143 0.0000 BFGS: 104 19:02:54 -365.704143 0.0000 BFGS: 105 19:02:55 -365.704143 0.0000 BFGS: 106 19:02:55 -365.704143 0.0000 Minimization converged after 106 steps. Maximum force component: 3.881136565397295e-09 eV/Angstrom Maximum stress component: 1.4564903849172562e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.11870378e-01 3.11870378e-01 5.92396101e-33] [1.88129622e-01 6.88129622e-01 0.00000000e+00] [3.11870378e-01 1.88129622e-01 0.00000000e+00] [6.88129622e-01 8.11870378e-01 0.00000000e+00] [8.11870378e-01 6.88129622e-01 5.00000000e-01] [1.88129622e-01 3.11870378e-01 5.00000000e-01] [3.11870378e-01 8.11870378e-01 5.00000000e-01] [6.88129622e-01 1.88129622e-01 5.00000000e-01] [8.47975850e-01 8.47975850e-01 2.50000000e-01] [1.52024150e-01 1.52024150e-01 2.50000000e-01] [8.47975850e-01 1.52024150e-01 7.50000000e-01] [1.52024150e-01 8.47975850e-01 7.50000000e-01] [3.47975850e-01 3.47975850e-01 7.50000000e-01] [6.52024150e-01 6.52024150e-01 7.50000000e-01] [3.47975850e-01 6.52024150e-01 2.50000000e-01] [6.52024150e-01 3.47975850e-01 2.50000000e-01] [1.77533506e-01 4.49546781e-02 5.37753395e-01] [8.22466494e-01 9.55045322e-01 5.37753395e-01] [4.49546781e-02 8.22466494e-01 4.62246605e-01] [9.55045322e-01 1.77533506e-01 4.62246605e-01] [1.77533506e-01 9.55045322e-01 3.77533948e-02] [8.22466494e-01 4.49546781e-02 3.77533948e-02] [4.49546781e-02 1.77533506e-01 9.62246605e-01] [9.55045322e-01 8.22466494e-01 9.62246605e-01] [6.77533506e-01 5.44954678e-01 3.77533948e-02] [3.22466494e-01 4.55045322e-01 3.77533948e-02] [5.44954678e-01 3.22466494e-01 9.62246605e-01] [4.55045322e-01 6.77533506e-01 9.62246605e-01] [6.77533506e-01 4.55045322e-01 5.37753395e-01] [3.22466494e-01 5.44954678e-01 5.37753395e-01] [5.44954678e-01 6.77533506e-01 4.62246605e-01] [4.55045322e-01 3.22466494e-01 4.62246605e-01] [6.18572478e-01 3.26763354e-01 4.37196812e-01] [3.81427522e-01 6.73236646e-01 4.37196812e-01] [3.26763354e-01 3.81427522e-01 5.62803188e-01] [6.73236646e-01 6.18572478e-01 5.62803188e-01] [6.18572478e-01 6.73236646e-01 9.37196812e-01] [3.81427522e-01 3.26763354e-01 9.37196812e-01] [3.26763354e-01 6.18572478e-01 6.28031880e-02] [6.73236646e-01 3.81427522e-01 6.28031880e-02] [1.18572478e-01 8.26763354e-01 9.37196812e-01] [8.81427522e-01 1.73236646e-01 9.37196812e-01] [8.26763354e-01 8.81427522e-01 6.28031880e-02] [1.73236646e-01 1.18572478e-01 6.28031880e-02] [1.18572478e-01 1.73236646e-01 4.37196812e-01] [8.81427522e-01 8.26763354e-01 4.37196812e-01] [8.26763354e-01 1.18572478e-01 5.62803188e-01] [1.73236646e-01 8.81427522e-01 5.62803188e-01]] cellpar = Cell([[9.768004417603333, 2.2482343066167717e-37, 2.0762891705667916e-40], [-2.4766168973214783e-36, 9.768004417603343, -8.078877125319474e-17], [9.056377136336098e-39, -1.7688780859634224e-15, 8.32277701845743]]) forces = [[ 6.32264208e-10 6.32264208e-10 -5.23094373e-27] [-6.32264208e-10 -6.32264208e-10 5.23155924e-27] [ 6.32264208e-10 -6.32264208e-10 5.22848166e-27] [-6.32264208e-10 6.32264208e-10 -5.22948187e-27] [ 6.32264208e-10 -6.32264208e-10 5.22684028e-27] [-6.32264208e-10 6.32264208e-10 -5.22766097e-27] [ 6.32264208e-10 6.32264208e-10 -5.23422648e-27] [-6.32264208e-10 -6.32264208e-10 5.22837907e-27] [-1.44237009e-10 -1.44237009e-10 1.18966620e-27] [ 1.44237009e-10 1.44237009e-10 -1.19951447e-27] [-1.44237009e-10 1.44237009e-10 -1.19130758e-27] [ 1.44237009e-10 -1.44237009e-10 1.19130758e-27] [-1.44237009e-10 -1.44237009e-10 1.19130758e-27] [ 1.44237009e-10 1.44237009e-10 -1.18310069e-27] [-1.44237009e-10 1.44237009e-10 -1.18802483e-27] [ 1.44237009e-10 -1.44237009e-10 1.19623172e-27] [ 5.52243594e-10 -1.25602249e-10 -1.91997518e-09] [-5.52243594e-10 1.25602249e-10 -1.91997518e-09] [-1.25602249e-10 -5.52243594e-10 1.91997518e-09] [ 1.25602249e-10 5.52243594e-10 1.91997518e-09] [ 5.52243594e-10 1.25602249e-10 -1.91997518e-09] [-5.52243594e-10 -1.25602249e-10 -1.91997518e-09] [-1.25602249e-10 5.52243594e-10 1.91997518e-09] [ 1.25602249e-10 -5.52243594e-10 1.91997518e-09] [ 5.52243594e-10 -1.25602249e-10 -1.91997518e-09] [-5.52243594e-10 1.25602249e-10 -1.91997518e-09] [-1.25602249e-10 -5.52243594e-10 1.91997518e-09] [ 1.25602249e-10 5.52243594e-10 1.91997518e-09] [ 5.52243594e-10 1.25602249e-10 -1.91997518e-09] [-5.52243594e-10 -1.25602249e-10 -1.91997518e-09] [-1.25602249e-10 5.52243594e-10 1.91997518e-09] [ 1.25602249e-10 -5.52243594e-10 1.91997518e-09] [ 2.96252821e-09 -3.14658810e-09 -3.88113657e-09] [-2.96252821e-09 3.14658810e-09 -3.88113657e-09] [-3.14658810e-09 -2.96252821e-09 3.88113657e-09] [ 3.14658810e-09 2.96252821e-09 3.88113657e-09] [ 2.96252821e-09 3.14658810e-09 -3.88113657e-09] [-2.96252821e-09 -3.14658810e-09 -3.88113657e-09] [-3.14658810e-09 2.96252821e-09 3.88113657e-09] [ 3.14658810e-09 -2.96252821e-09 3.88113657e-09] [ 2.96252821e-09 -3.14658810e-09 -3.88113657e-09] [-2.96252821e-09 3.14658810e-09 -3.88113657e-09] [-3.14658810e-09 -2.96252821e-09 3.88113657e-09] [ 3.14658810e-09 2.96252821e-09 3.88113657e-09] [ 2.96252821e-09 3.14658810e-09 -3.88113657e-09] [-2.96252821e-09 -3.14658810e-09 -3.88113657e-09] [-3.14658810e-09 2.96252821e-09 3.88113657e-09] [ 3.14658810e-09 -2.96252821e-09 3.88113657e-09]] stress = [ 1.07128665e-11 1.07128665e-11 1.45649038e-10 3.58871277e-27 1.03401356e-49 -1.03909382e-64] energy per atom = -7.618836318397739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0