element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 15:47:26 -216.129228 0.6980 BFGS: 1 15:47:26 -216.192097 0.6414 BFGS: 2 15:47:27 -216.259842 0.5455 BFGS: 3 15:47:28 -216.277679 0.5336 BFGS: 4 15:47:28 -216.332109 0.4990 BFGS: 5 15:47:29 -216.383358 0.4639 BFGS: 6 15:47:29 -216.434224 0.4714 BFGS: 7 15:47:30 -216.485101 0.4802 BFGS: 8 15:47:30 -216.535826 0.4776 BFGS: 9 15:47:30 -216.586129 0.4681 BFGS: 10 15:47:30 -216.635645 0.4539 BFGS: 11 15:47:31 -216.684048 0.4359 BFGS: 12 15:47:31 -216.731169 0.4145 BFGS: 13 15:47:32 -216.776709 0.3910 BFGS: 14 15:47:33 -216.820244 0.3672 BFGS: 15 15:47:33 -216.861169 0.3404 BFGS: 16 15:47:34 -216.899483 0.3097 BFGS: 17 15:47:34 -216.934757 0.2774 BFGS: 18 15:47:35 -216.966659 0.2460 BFGS: 19 15:47:36 -216.995060 0.2213 BFGS: 20 15:47:36 -217.019697 0.1937 BFGS: 21 15:47:37 -217.040298 0.1636 BFGS: 22 15:47:37 -217.056732 0.1314 BFGS: 23 15:47:37 -217.069056 0.1203 BFGS: 24 15:47:38 -217.077330 0.1155 BFGS: 25 15:47:38 -217.081761 0.1087 BFGS: 26 15:47:39 -217.083176 0.1006 BFGS: 27 15:47:40 -217.084399 0.0913 BFGS: 28 15:47:40 -217.089197 0.0656 BFGS: 29 15:47:40 -217.096144 0.0905 BFGS: 30 15:47:40 -217.107143 0.0989 BFGS: 31 15:47:41 -217.114869 0.1195 BFGS: 32 15:47:41 -217.120474 0.1281 BFGS: 33 15:47:42 -217.124322 0.1149 BFGS: 34 15:47:42 -217.127267 0.0900 BFGS: 35 15:47:43 -217.129761 0.0560 BFGS: 36 15:47:44 -217.130405 0.0438 BFGS: 37 15:47:45 -217.130660 0.0418 BFGS: 38 15:47:45 -217.131045 0.0410 BFGS: 39 15:47:46 -217.131985 0.0452 BFGS: 40 15:47:46 -217.134016 0.0639 BFGS: 41 15:47:47 -217.137973 0.1092 BFGS: 42 15:47:47 -217.141689 0.1296 BFGS: 43 15:47:47 -217.146065 0.1297 BFGS: 44 15:47:47 -217.151364 0.1176 BFGS: 45 15:47:48 -217.157423 0.1109 BFGS: 46 15:47:48 -217.164582 0.0868 BFGS: 47 15:47:50 -217.168663 0.0864 BFGS: 48 15:47:51 -217.172820 0.0843 BFGS: 49 15:47:52 -217.174440 0.1059 BFGS: 50 15:47:52 -217.177186 0.0595 BFGS: 51 15:47:53 -217.178314 0.0462 BFGS: 52 15:47:53 -217.179743 0.0412 BFGS: 53 15:47:54 -217.180357 0.0273 BFGS: 54 15:47:55 -217.180742 0.0093 BFGS: 55 15:47:56 -217.180813 0.0070 BFGS: 56 15:47:57 -217.180833 0.0041 BFGS: 57 15:47:58 -217.180839 0.0014 BFGS: 58 15:47:58 -217.180839 0.0004 BFGS: 59 15:47:59 -217.180839 0.0003 BFGS: 60 15:47:59 -217.180839 0.0002 BFGS: 61 15:47:59 -217.180839 0.0001 BFGS: 62 15:48:00 -217.180839 0.0000 BFGS: 63 15:48:01 -217.180839 0.0000 BFGS: 64 15:48:02 -217.180839 0.0000 BFGS: 65 15:48:03 -217.180839 0.0000 BFGS: 66 15:48:03 -217.180839 0.0000 BFGS: 67 15:48:04 -217.180839 0.0000 BFGS: 68 15:48:04 -217.180839 0.0000 Minimization converged after 68 steps. Maximum force component: 3.1531471665451094e-09 eV/Angstrom Maximum stress component: 1.282364436543492e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.68940937 0.25091489 0.35997084] [0.31059063 0.74908511 0.35997084] [0.25091489 0.31059063 0.64002916] [0.74908511 0.68940937 0.64002916] [0.18940937 0.75091489 0.85997084] [0.81059063 0.24908511 0.85997084] [0.75091489 0.81059063 0.14002916] [0.24908511 0.18940937 0.14002916] [0.51152166 0.29205928 0.92474222] [0.48847834 0.70794072 0.92474222] [0.29205928 0.48847834 0.07525778] [0.70794072 0.51152166 0.07525778] [0.01152166 0.79205928 0.42474222] [0.98847834 0.20794072 0.42474222] [0.79205928 0.98847834 0.57525778] [0.20794072 0.01152166 0.57525778] [0.68074789 0.32566327 0.05804515] [0.31925211 0.67433673 0.05804515] [0.32566327 0.31925211 0.94195485] [0.67433673 0.68074789 0.94195485] [0.18074789 0.82566327 0.55804515] [0.81925211 0.17433673 0.55804515] [0.82566327 0.81925211 0.44195485] [0.17433673 0.18074789 0.44195485]] cellpar = Cell([[8.535406498689735, 4.091595968154882e-18, 5.251639148035461e-36], [-4.0915959681548835e-18, 8.53540649868973, -8.017738325596254e-18], [-1.5051918478807068e-36, -4.601361670480368e-18, 4.865571465519129]]) forces = [[ 8.45795973e-10 -1.87299101e-10 1.46763842e-09] [-8.45795973e-10 1.87299101e-10 1.46763842e-09] [-1.87299101e-10 -8.45795973e-10 -1.46763842e-09] [ 1.87299101e-10 8.45795973e-10 -1.46763842e-09] [ 8.45795973e-10 -1.87299101e-10 1.46763842e-09] [-8.45795973e-10 1.87299101e-10 1.46763842e-09] [-1.87299101e-10 -8.45795973e-10 -1.46763842e-09] [ 1.87299101e-10 8.45795973e-10 -1.46763842e-09] [-8.61912939e-10 -1.15051387e-10 -1.23571792e-09] [ 8.61912939e-10 1.15051387e-10 -1.23571792e-09] [-1.15051387e-10 8.61912939e-10 1.23571792e-09] [ 1.15051387e-10 -8.61912939e-10 1.23571792e-09] [-8.61912939e-10 -1.15051387e-10 -1.23571792e-09] [ 8.61912939e-10 1.15051387e-10 -1.23571792e-09] [-1.15051387e-10 8.61912939e-10 1.23571792e-09] [ 1.15051387e-10 -8.61912939e-10 1.23571792e-09] [-3.15314717e-09 2.64763159e-09 6.55715439e-11] [ 3.15314717e-09 -2.64763159e-09 6.55715439e-11] [ 2.64763159e-09 3.15314717e-09 -6.55715439e-11] [-2.64763159e-09 -3.15314717e-09 -6.55715439e-11] [-3.15314717e-09 2.64763159e-09 6.55715439e-11] [ 3.15314717e-09 -2.64763159e-09 6.55715439e-11] [ 2.64763159e-09 3.15314717e-09 -6.55715439e-11] [-2.64763159e-09 -3.15314717e-09 -6.55715439e-11]] stress = [-2.79055253e-12 -2.79055253e-12 -1.28236444e-10 -9.24523677e-28 4.74878358e-33 -1.45952728e-46] energy per atom = -9.049201630155123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0