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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 14:56:49 -3102.920903 0.314417 BFGS: 1 14:56:51 -3103.070252 0.292267 BFGS: 2 14:56:53 -3103.190691 0.280209 BFGS: 3 14:56:56 -3103.253719 0.271181 BFGS: 4 14:56:58 -3103.295719 0.262633 BFGS: 5 14:57:01 -3103.306934 0.260133 BFGS: 6 14:57:03 -3103.318931 0.257253 BFGS: 7 14:57:06 -3103.332789 0.253031 BFGS: 8 14:57:08 -3103.348530 0.247140 BFGS: 9 14:57:11 -3103.366411 0.239995 BFGS: 10 14:57:13 -3103.389602 0.231576 BFGS: 11 14:57:16 -3103.414951 0.223448 BFGS: 12 14:57:18 -3103.442089 0.215499 BFGS: 13 14:57:20 -3103.470391 0.207663 BFGS: 14 14:57:23 -3103.499343 0.199906 BFGS: 15 14:57:26 -3103.528542 0.192206 BFGS: 16 14:57:28 -3103.557655 0.184548 BFGS: 17 14:57:30 -3103.586411 0.176921 BFGS: 18 14:57:33 -3103.614596 0.169316 BFGS: 19 14:57:35 -3103.642040 0.161726 BFGS: 20 14:57:38 -3103.668620 0.154146 BFGS: 21 14:57:40 -3103.694243 0.146571 BFGS: 22 14:57:43 -3103.718845 0.138998 BFGS: 23 14:57:45 -3103.742383 0.131424 BFGS: 24 14:57:47 -3103.764829 0.123848 BFGS: 25 14:57:50 -3103.786163 0.116268 BFGS: 26 14:57:52 -3103.806375 0.108682 BFGS: 27 14:57:55 -3103.825458 0.101092 BFGS: 28 14:57:57 -3103.843409 0.093754 BFGS: 29 14:58:00 -3103.860224 0.088849 BFGS: 30 14:58:02 -3103.875901 0.083729 BFGS: 31 14:58:04 -3103.890437 0.078395 BFGS: 32 14:58:07 -3103.903829 0.072842 BFGS: 33 14:58:09 -3103.916070 0.067064 BFGS: 34 14:58:12 -3103.927154 0.061050 BFGS: 35 14:58:14 -3103.937072 0.054785 BFGS: 36 14:58:17 -3103.945810 0.048245 BFGS: 37 14:58:19 -3103.953356 0.041396 BFGS: 38 14:58:22 -3103.959693 0.034184 BFGS: 39 14:58:24 -3103.964799 0.026518 BFGS: 40 14:58:26 -3103.968657 0.022107 BFGS: 41 14:58:29 -3103.971259 0.019732 BFGS: 42 14:58:31 -3103.972488 0.016248 BFGS: 43 14:58:34 -3103.973633 0.011252 BFGS: 44 14:58:36 -3103.974914 0.005918 BFGS: 45 14:58:39 -3103.975304 0.002060 BFGS: 46 14:58:41 -3103.975354 0.000373 BFGS: 47 14:58:43 -3103.975356 0.000070 BFGS: 48 14:58:46 -3103.975356 0.000055 BFGS: 49 14:58:48 -3103.975356 0.000036 BFGS: 50 14:58:51 -3103.975356 0.000005 BFGS: 51 14:58:53 -3103.975356 0.000001 BFGS: 52 14:58:55 -3103.975356 0.000000 BFGS: 53 14:58:58 -3103.975356 0.000000 BFGS: 54 14:59:00 -3103.975356 0.000000 BFGS: 55 14:59:03 -3103.975356 0.000000 BFGS: 56 14:59:05 -3103.975356 0.000000 Minimization converged after 56 steps. Maximum force component: 2.5384576024125513e-09 eV/Angstrom Maximum stress component: 2.2931166875408987e-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 = [[0.95393955 0.95393955 0.95393955] [0.04606045 0.54606045 0.45393955] [0.54606045 0.45393955 0.04606045] ... [0.30751032 0.30751032 0.49555258] [0.30751032 0.99555258 0.80751032] [0.99555258 0.30751032 0.80751032]] cellpar = Cell([[19.926320277304296, -4.525148117308222e-33, 1.9071742924147165e-35], [-2.3278777447894912e-32, 19.926320277304296, 2.5420831352629494e-19], [-8.200016751360505e-35, 2.5420831352628416e-19, 19.926320277304296]]) forces = [[ 2.53845760e-09 2.53845760e-09 2.53845760e-09] [-2.53845760e-09 -2.53845760e-09 2.53845760e-09] [-2.53845760e-09 2.53845760e-09 -2.53845760e-09] ... [-3.60922436e-10 -3.60922436e-10 6.89751764e-10] [-3.60922436e-10 6.89751764e-10 -3.60922436e-10] [ 6.89751764e-10 -3.60922436e-10 -3.60922436e-10]] stress = [ 2.29311669e-11 2.29311669e-11 2.29311669e-11 -1.47305564e-29 6.68146075e-62 -1.54671855e-60] energy per atom = -7.607782734456659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0