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 18:58:27 -2671.772224 0.7241 BFGS: 1 18:58:28 -2672.964360 0.7057 BFGS: 2 18:58:28 -2674.348864 0.6629 BFGS: 3 18:58:28 -2675.629388 0.9040 BFGS: 4 18:58:29 -2677.074156 0.9206 BFGS: 5 18:58:29 -2678.315451 0.6995 BFGS: 6 18:58:30 -2679.179500 0.4259 BFGS: 7 18:58:30 -2679.486476 0.4079 BFGS: 8 18:58:30 -2679.681467 0.3982 BFGS: 9 18:58:31 -2679.902511 0.3857 BFGS: 10 18:58:31 -2680.028967 0.3776 BFGS: 11 18:58:32 -2680.138434 0.3707 BFGS: 12 18:58:32 -2680.271760 0.3627 BFGS: 13 18:58:33 -2680.422242 0.3546 BFGS: 14 18:58:33 -2680.575913 0.3495 BFGS: 15 18:58:34 -2680.736183 0.3463 BFGS: 16 18:58:34 -2680.893869 0.3421 BFGS: 17 18:58:34 -2681.053364 0.3360 BFGS: 18 18:58:35 -2681.222799 0.3668 BFGS: 19 18:58:35 -2681.404023 0.4371 BFGS: 20 18:58:36 -2681.596577 0.4956 BFGS: 21 18:58:36 -2681.799398 0.5452 BFGS: 22 18:58:37 -2682.011295 0.5875 BFGS: 23 18:58:37 -2682.231013 0.6226 BFGS: 24 18:58:37 -2682.457223 0.6505 BFGS: 25 18:58:38 -2682.688505 0.6700 BFGS: 26 18:58:38 -2682.923341 0.6797 BFGS: 27 18:58:39 -2683.160137 0.6772 BFGS: 28 18:58:39 -2683.397253 0.6588 BFGS: 29 18:58:40 -2683.633072 0.6190 BFGS: 30 18:58:40 -2683.866038 0.5482 BFGS: 31 18:58:41 -2684.094238 0.4265 BFGS: 32 18:58:41 -2684.302727 0.1979 BFGS: 33 18:58:41 -2684.385861 0.1009 BFGS: 34 18:58:42 -2684.426186 0.1088 BFGS: 35 18:58:42 -2684.428780 0.1142 BFGS: 36 18:58:43 -2684.430331 0.1147 BFGS: 37 18:58:43 -2684.432454 0.1162 BFGS: 38 18:58:44 -2684.442800 0.1178 BFGS: 39 18:58:44 -2684.455433 0.1170 BFGS: 40 18:58:45 -2684.468584 0.1152 BFGS: 41 18:58:45 -2684.482306 0.1137 BFGS: 42 18:58:45 -2684.496424 0.1199 BFGS: 43 18:58:46 -2684.510774 0.1235 BFGS: 44 18:58:46 -2684.525216 0.1252 BFGS: 45 18:58:47 -2684.539629 0.1253 BFGS: 46 18:58:47 -2684.553913 0.1244 BFGS: 47 18:58:48 -2684.567982 0.1226 BFGS: 48 18:58:48 -2684.581764 0.1200 BFGS: 49 18:58:48 -2684.595201 0.1170 BFGS: 50 18:58:49 -2684.608246 0.1135 BFGS: 51 18:58:49 -2684.620862 0.1097 BFGS: 52 18:58:50 -2684.633020 0.1057 BFGS: 53 18:58:50 -2684.644697 0.1014 BFGS: 54 18:58:51 -2684.655876 0.0970 BFGS: 55 18:58:51 -2684.666545 0.0925 BFGS: 56 18:58:51 -2684.676693 0.0879 BFGS: 57 18:58:52 -2684.686312 0.0833 BFGS: 58 18:58:52 -2684.695399 0.0786 BFGS: 59 18:58:52 -2684.703947 0.0738 BFGS: 60 18:58:53 -2684.711954 0.0690 BFGS: 61 18:58:53 -2684.719419 0.0642 BFGS: 62 18:58:54 -2684.726339 0.0593 BFGS: 63 18:58:54 -2684.732713 0.0545 BFGS: 64 18:58:54 -2684.738541 0.0496 BFGS: 65 18:58:55 -2684.743821 0.0448 BFGS: 66 18:58:55 -2684.748555 0.0399 BFGS: 67 18:58:56 -2684.752741 0.0350 BFGS: 68 18:58:56 -2684.756380 0.0301 BFGS: 69 18:58:56 -2684.759471 0.0253 BFGS: 70 18:58:57 -2684.762016 0.0204 BFGS: 71 18:58:57 -2684.764013 0.0155 BFGS: 72 18:58:58 -2684.765463 0.0106 BFGS: 73 18:58:58 -2684.766366 0.0057 BFGS: 74 18:58:58 -2684.766722 0.0008 BFGS: 75 18:58:59 -2684.766729 0.0000 BFGS: 76 18:58:59 -2684.766729 0.0000 BFGS: 77 18:59:00 -2684.766729 0.0000 BFGS: 78 18:59:00 -2684.766729 0.0000 BFGS: 79 18:59:00 -2684.766729 0.0000 BFGS: 80 18:59:01 -2684.766729 0.0000 BFGS: 81 18:59:01 -2684.766729 0.0000 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