element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 23:42:42 -3626.385692 0.257380 BFGS: 1 23:48:37 -3626.504173 0.250591 BFGS: 2 23:53:33 -3626.563942 0.242691 BFGS: 3 23:54:48 -3626.604579 0.236533 BFGS: 4 23:55:56 -3626.644827 0.228407 BFGS: 5 23:56:49 -3626.658545 0.224840 BFGS: 6 23:57:09 -3626.665269 0.222760 BFGS: 7 23:57:38 -3626.672331 0.220349 BFGS: 8 23:58:16 -3626.683316 0.216256 BFGS: 9 23:58:49 -3626.703395 0.208716 BFGS: 10 23:59:29 -3626.724444 0.201450 BFGS: 11 00:00:20 -3626.747072 0.194364 BFGS: 12 00:01:39 -3626.770696 0.187437 BFGS: 13 00:04:01 -3626.794709 0.180545 BFGS: 14 00:05:53 -3626.818749 0.173648 BFGS: 15 00:07:42 -3626.842576 0.166734 BFGS: 16 00:08:53 -3626.866030 0.159793 BFGS: 17 00:11:11 -3626.888998 0.152824 BFGS: 18 00:13:39 -3626.911394 0.145826 BFGS: 19 00:16:13 -3626.933153 0.138799 BFGS: 20 00:18:06 -3626.954220 0.131747 BFGS: 21 00:19:54 -3626.974552 0.124669 BFGS: 22 00:22:14 -3626.994112 0.117569 BFGS: 23 00:24:20 -3627.012868 0.110458 BFGS: 24 00:24:31 -3627.030801 0.106136 BFGS: 25 00:25:21 -3627.047886 0.104322 BFGS: 26 00:25:40 -3627.064107 0.101928 BFGS: 27 00:25:53 -3627.079451 0.098979 BFGS: 28 00:26:26 -3627.093909 0.095504 BFGS: 29 00:26:57 -3627.107469 0.091524 BFGS: 30 00:27:08 -3627.120123 0.087051 BFGS: 31 00:28:06 -3627.131867 0.082087 BFGS: 32 00:29:00 -3627.142691 0.076622 BFGS: 33 00:30:28 -3627.152588 0.070643 BFGS: 34 00:31:17 -3627.161547 0.064117 BFGS: 35 00:31:43 -3627.169559 0.056995 BFGS: 36 00:32:21 -3627.176614 0.049195 BFGS: 37 00:32:53 -3627.182699 0.040574 BFGS: 38 00:34:34 -3627.187804 0.030872 BFGS: 39 00:34:48 -3627.191928 0.025186 BFGS: 40 00:35:39 -3627.195021 0.021512 BFGS: 41 00:36:25 -3627.196709 0.016752 BFGS: 42 00:36:55 -3627.199329 0.006877 BFGS: 43 00:37:37 -3627.199966 0.004140 BFGS: 44 00:38:22 -3627.200056 0.001429 BFGS: 45 00:38:57 -3627.200060 0.000726 BFGS: 46 00:40:40 -3627.200061 0.000434 BFGS: 47 00:41:12 -3627.200062 0.000156 BFGS: 48 00:41:37 -3627.200063 0.000034 BFGS: 49 00:42:10 -3627.200063 0.000012 BFGS: 50 00:42:31 -3627.200063 0.000005 BFGS: 51 00:43:08 -3627.200063 0.000003 BFGS: 52 00:43:26 -3627.200063 0.000000 BFGS: 53 00:44:22 -3627.200063 0.000000 BFGS: 54 00:44:27 -3627.200063 0.000000 Minimization converged after 54 steps. Maximum force component: 3.5590175703184506e-09 eV/Angstrom Maximum stress component: 1.5420722392083862e-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', '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', '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', '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', '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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.95392552 0.95392552 0.95392552] [0.04607448 0.54607448 0.45392552] [0.54607448 0.45392552 0.04607448] ... [0.30749649 0.30749649 0.49568986] [0.30749649 0.99568986 0.80749649] [0.99568986 0.30749649 0.80749649]] cellpar = Cell([[19.93187633702273, -1.5358446823070623e-32, 7.686720161416286e-32], [-1.1408354250242395e-32, 19.93187633702273, -7.116461274885389e-18], [-7.604321473943139e-32, -7.116461274885406e-18, 19.93187633702273]]) forces = [[ 1.28652643e-09 1.28652643e-09 1.28652643e-09] [-1.28652643e-09 -1.28652643e-09 1.28652643e-09] [-1.28652643e-09 1.28652643e-09 -1.28652643e-09] ... [-8.09483206e-10 -8.09483206e-10 2.48791622e-09] [-8.09483206e-10 2.48791622e-09 -8.09483206e-10] [ 2.48791622e-09 -8.09483206e-10 -8.09483206e-10]] stress = [ 1.54207224e-11 1.54207224e-11 1.54207224e-11 1.24119099e-28 -9.92828121e-34 -9.50002771e-51] energy per atom = -8.890196231944497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0