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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 16:16:14 -2671.772224 0.724111 BFGS: 1 16:16:17 -2672.964360 0.705745 BFGS: 2 16:16:23 -2674.348864 0.662875 BFGS: 3 16:16:27 -2675.629388 0.903983 BFGS: 4 16:16:32 -2677.074156 0.920564 BFGS: 5 16:16:34 -2678.315451 0.699546 BFGS: 6 16:16:35 -2679.179500 0.425884 BFGS: 7 16:16:37 -2679.486476 0.407874 BFGS: 8 16:16:40 -2679.681467 0.398201 BFGS: 9 16:16:42 -2679.902511 0.385678 BFGS: 10 16:16:44 -2680.028967 0.377559 BFGS: 11 16:16:45 -2680.138434 0.370723 BFGS: 12 16:16:47 -2680.271760 0.362653 BFGS: 13 16:16:50 -2680.422242 0.354634 BFGS: 14 16:16:52 -2680.575913 0.349494 BFGS: 15 16:16:54 -2680.736183 0.346337 BFGS: 16 16:16:56 -2680.893869 0.342129 BFGS: 17 16:16:58 -2681.053364 0.336003 BFGS: 18 16:17:00 -2681.222799 0.366815 BFGS: 19 16:17:03 -2681.404023 0.437095 BFGS: 20 16:17:04 -2681.596577 0.495566 BFGS: 21 16:17:06 -2681.799398 0.545226 BFGS: 22 16:17:08 -2682.011295 0.587455 BFGS: 23 16:17:10 -2682.231013 0.622643 BFGS: 24 16:17:11 -2682.457223 0.650478 BFGS: 25 16:17:14 -2682.688505 0.670034 BFGS: 26 16:17:17 -2682.923341 0.679736 BFGS: 27 16:17:19 -2683.160137 0.677187 BFGS: 28 16:17:20 -2683.397253 0.658802 BFGS: 29 16:17:21 -2683.633072 0.619000 BFGS: 30 16:17:22 -2683.866038 0.548209 BFGS: 31 16:17:23 -2684.094238 0.426502 BFGS: 32 16:17:25 -2684.302727 0.197931 BFGS: 33 16:17:26 -2684.385861 0.100928 BFGS: 34 16:17:31 -2684.426186 0.108831 BFGS: 35 16:17:32 -2684.428780 0.114168 BFGS: 36 16:17:34 -2684.430331 0.114659 BFGS: 37 16:17:36 -2684.432454 0.116211 BFGS: 38 16:17:38 -2684.442800 0.117829 BFGS: 39 16:17:42 -2684.455433 0.117038 BFGS: 40 16:17:44 -2684.468584 0.115172 BFGS: 41 16:17:47 -2684.482306 0.113688 BFGS: 42 16:17:48 -2684.496424 0.119914 BFGS: 43 16:17:49 -2684.510774 0.123502 BFGS: 44 16:17:49 -2684.525216 0.125154 BFGS: 45 16:17:50 -2684.539629 0.125336 BFGS: 46 16:17:52 -2684.553913 0.124384 BFGS: 47 16:17:54 -2684.567982 0.122551 BFGS: 48 16:17:56 -2684.581764 0.120032 BFGS: 49 16:17:57 -2684.595201 0.116978 BFGS: 50 16:17:58 -2684.608246 0.113507 BFGS: 51 16:18:01 -2684.620862 0.109714 BFGS: 52 16:18:03 -2684.633020 0.105669 BFGS: 53 16:18:05 -2684.644697 0.101430 BFGS: 54 16:18:07 -2684.655876 0.097040 BFGS: 55 16:18:08 -2684.666545 0.092534 BFGS: 56 16:18:10 -2684.676693 0.087938 BFGS: 57 16:18:11 -2684.686312 0.083272 BFGS: 58 16:18:12 -2684.695399 0.078553 BFGS: 59 16:18:14 -2684.703947 0.073793 BFGS: 60 16:18:15 -2684.711954 0.069000 BFGS: 61 16:18:17 -2684.719419 0.064184 BFGS: 62 16:18:20 -2684.726339 0.059349 BFGS: 63 16:18:22 -2684.732713 0.054500 BFGS: 64 16:18:23 -2684.738541 0.049640 BFGS: 65 16:18:24 -2684.743821 0.044773 BFGS: 66 16:18:24 -2684.748555 0.039899 BFGS: 67 16:18:25 -2684.752741 0.035021 BFGS: 68 16:18:26 -2684.756380 0.030140 BFGS: 69 16:18:27 -2684.759471 0.025255 BFGS: 70 16:18:28 -2684.762016 0.020369 BFGS: 71 16:18:29 -2684.764013 0.015480 BFGS: 72 16:18:30 -2684.765463 0.010587 BFGS: 73 16:18:31 -2684.766366 0.005690 BFGS: 74 16:18:32 -2684.766722 0.000780 BFGS: 75 16:18:34 -2684.766729 0.000020 BFGS: 76 16:18:36 -2684.766729 0.000012 BFGS: 77 16:18:38 -2684.766729 0.000005 BFGS: 78 16:18:38 -2684.766729 0.000003 BFGS: 79 16:18:40 -2684.766729 0.000000 BFGS: 80 16:18:41 -2684.766729 0.000000 BFGS: 81 16:18:43 -2684.766729 0.000000 Minimization converged after 81 steps. Maximum force component: 5.439945889801697e-09 eV/Angstrom Maximum stress component: 1.0385834109439096e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.95365605 0.95365605 0.95365605] [0.04634395 0.54634395 0.45365605] [0.54634395 0.45365605 0.04634395] ... [0.30649547 0.30649547 0.49690278] [0.30649547 0.99690278 0.80649547] [0.99690278 0.30649547 0.80649547]] cellpar = Cell([[20.16948429251675, -5.6806545894675805e-33, -6.351334234493913e-34], [-1.9770392243484884e-31, 20.16948429251675, -1.918130431458863e-18], [-3.257502921416497e-33, -1.918130431458861e-18, 20.16948429251675]]) forces = [[-5.24750452e-09 -5.24750452e-09 -5.24750452e-09] [ 5.24750452e-09 5.24750452e-09 -5.24750452e-09] [ 5.24750452e-09 -5.24750452e-09 5.24750452e-09] ... [ 5.43994589e-09 5.43994589e-09 -3.44168315e-09] [ 5.43994589e-09 -3.44168315e-09 5.43994589e-09] [-3.44168315e-09 5.43994589e-09 5.43994589e-09]] stress = [-1.03858341e-10 -1.03858341e-10 -1.03858341e-10 -3.98596253e-29 -1.23259376e-59 -1.55201218e-58] energy per atom = -6.580310609276999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0