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 17:09:37 -216.129228 0.697988 BFGS: 1 17:09:37 -216.192097 0.641439 BFGS: 2 17:09:37 -216.259842 0.545503 BFGS: 3 17:09:37 -216.277679 0.533612 BFGS: 4 17:09:38 -216.332109 0.499003 BFGS: 5 17:09:38 -216.383358 0.463851 BFGS: 6 17:09:38 -216.434224 0.471418 BFGS: 7 17:09:38 -216.485101 0.480206 BFGS: 8 17:09:38 -216.535826 0.477580 BFGS: 9 17:09:38 -216.586129 0.468071 BFGS: 10 17:09:38 -216.635645 0.453920 BFGS: 11 17:09:38 -216.684048 0.435889 BFGS: 12 17:09:39 -216.731169 0.414517 BFGS: 13 17:09:39 -216.776709 0.391043 BFGS: 14 17:09:39 -216.820244 0.367183 BFGS: 15 17:09:39 -216.861169 0.340394 BFGS: 16 17:09:39 -216.899483 0.309747 BFGS: 17 17:09:39 -216.934757 0.277450 BFGS: 18 17:09:39 -216.966659 0.246031 BFGS: 19 17:09:40 -216.995060 0.221252 BFGS: 20 17:09:40 -217.019697 0.193747 BFGS: 21 17:09:40 -217.040298 0.163647 BFGS: 22 17:09:40 -217.056732 0.131370 BFGS: 23 17:09:40 -217.069056 0.120273 BFGS: 24 17:09:40 -217.077330 0.115509 BFGS: 25 17:09:40 -217.081761 0.108711 BFGS: 26 17:09:41 -217.083176 0.100596 BFGS: 27 17:09:41 -217.084399 0.091292 BFGS: 28 17:09:41 -217.089197 0.065580 BFGS: 29 17:09:42 -217.096144 0.090466 BFGS: 30 17:09:42 -217.107143 0.098897 BFGS: 31 17:09:42 -217.114869 0.119520 BFGS: 32 17:09:43 -217.120474 0.128100 BFGS: 33 17:09:43 -217.124322 0.114891 BFGS: 34 17:09:44 -217.127267 0.090036 BFGS: 35 17:09:44 -217.129761 0.055982 BFGS: 36 17:09:44 -217.130405 0.043841 BFGS: 37 17:09:44 -217.130660 0.041830 BFGS: 38 17:09:44 -217.131045 0.041016 BFGS: 39 17:09:45 -217.131985 0.045226 BFGS: 40 17:09:45 -217.134016 0.063878 BFGS: 41 17:09:45 -217.137973 0.109229 BFGS: 42 17:09:45 -217.141689 0.129596 BFGS: 43 17:09:45 -217.146065 0.129721 BFGS: 44 17:09:45 -217.151364 0.117576 BFGS: 45 17:09:45 -217.157423 0.110917 BFGS: 46 17:09:45 -217.164582 0.086837 BFGS: 47 17:09:45 -217.168663 0.086407 BFGS: 48 17:09:45 -217.172820 0.084306 BFGS: 49 17:09:46 -217.174440 0.105878 BFGS: 50 17:09:46 -217.177186 0.059531 BFGS: 51 17:09:46 -217.178314 0.046183 BFGS: 52 17:09:46 -217.179743 0.041213 BFGS: 53 17:09:46 -217.180357 0.027343 BFGS: 54 17:09:46 -217.180742 0.009314 BFGS: 55 17:09:46 -217.180813 0.006999 BFGS: 56 17:09:46 -217.180833 0.004116 BFGS: 57 17:09:46 -217.180839 0.001385 BFGS: 58 17:09:46 -217.180839 0.000405 BFGS: 59 17:09:46 -217.180839 0.000277 BFGS: 60 17:09:46 -217.180839 0.000175 BFGS: 61 17:09:46 -217.180839 0.000085 BFGS: 62 17:09:46 -217.180839 0.000023 BFGS: 63 17:09:46 -217.180839 0.000010 BFGS: 64 17:09:47 -217.180839 0.000002 BFGS: 65 17:09:47 -217.180839 0.000000 BFGS: 66 17:09:47 -217.180839 0.000000 BFGS: 67 17:09:47 -217.180839 0.000000 BFGS: 68 17:09:47 -217.180839 0.000000 Minimization converged after 68 steps. Maximum force component: 3.1531195240517774e-09 eV/Angstrom Maximum stress component: 1.282346702907573e-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([[8.535406498689738, 1.2725328464285102e-17, -4.613665470130314e-36], [-1.272532846428512e-17, 8.535406498689738, 2.7200354701503533e-19], [-3.521711362569022e-36, 1.57342964992705e-19, 4.865571465519132]]) forces = [[ 8.45835706e-10 -1.87324887e-10 1.46766771e-09] [-8.45835706e-10 1.87324887e-10 1.46766771e-09] [-1.87324887e-10 -8.45835706e-10 -1.46766771e-09] [ 1.87324887e-10 8.45835706e-10 -1.46766771e-09] [ 8.45835706e-10 -1.87324887e-10 1.46766771e-09] [-8.45835706e-10 1.87324887e-10 1.46766771e-09] [-1.87324887e-10 -8.45835706e-10 -1.46766771e-09] [ 1.87324887e-10 8.45835706e-10 -1.46766771e-09] [-8.62022551e-10 -1.15024865e-10 -1.23568987e-09] [ 8.62022551e-10 1.15024865e-10 -1.23568987e-09] [-1.15024865e-10 8.62022551e-10 1.23568987e-09] [ 1.15024865e-10 -8.62022551e-10 1.23568987e-09] [-8.62022551e-10 -1.15024865e-10 -1.23568987e-09] [ 8.62022551e-10 1.15024865e-10 -1.23568987e-09] [-1.15024865e-10 8.62022551e-10 1.23568987e-09] [ 1.15024865e-10 -8.62022551e-10 1.23568987e-09] [-3.15311952e-09 2.64772793e-09 6.55320292e-11] [ 3.15311952e-09 -2.64772793e-09 6.55320292e-11] [ 2.64772793e-09 3.15311952e-09 -6.55320292e-11] [-2.64772793e-09 -3.15311952e-09 -6.55320292e-11] [-3.15311952e-09 2.64772793e-09 6.55320292e-11] [ 3.15311952e-09 -2.64772793e-09 6.55320292e-11] [ 2.64772793e-09 3.15311952e-09 -6.55320292e-11] [-2.64772793e-09 -3.15311952e-09 -6.55320292e-11]] stress = [-2.78667420e-12 -2.78667420e-12 -1.28234670e-10 1.59950626e-29 2.81439240e-47 1.29185156e-45] energy per atom = -9.04920163015512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0