element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 15:42:29 -174.889981 2.9970 BFGS: 1 15:42:30 -175.732367 1.3184 BFGS: 2 15:42:30 -175.929263 0.3797 BFGS: 3 15:42:31 -175.950882 0.2567 BFGS: 4 15:42:32 -175.972068 0.3042 BFGS: 5 15:42:34 -175.980177 0.3166 BFGS: 6 15:42:34 -175.989087 0.3172 BFGS: 7 15:42:35 -175.994323 0.3079 BFGS: 8 15:42:36 -176.001746 0.2892 BFGS: 9 15:42:36 -176.013479 0.2647 BFGS: 10 15:42:37 -176.025739 0.3054 BFGS: 11 15:42:37 -176.038759 0.3146 BFGS: 12 15:42:37 -176.052048 0.3022 BFGS: 13 15:42:37 -176.065023 0.2739 BFGS: 14 15:42:38 -176.077126 0.2337 BFGS: 15 15:42:39 -176.087807 0.1833 BFGS: 16 15:42:39 -176.096830 0.2038 BFGS: 17 15:42:40 -176.103951 0.2305 BFGS: 18 15:42:40 -176.109246 0.2518 BFGS: 19 15:42:40 -176.113871 0.2617 BFGS: 20 15:42:40 -176.120436 0.2550 BFGS: 21 15:42:41 -176.129879 0.2282 BFGS: 22 15:42:41 -176.141382 0.1813 BFGS: 23 15:42:41 -176.152953 0.1971 BFGS: 24 15:42:42 -176.160769 0.1927 BFGS: 25 15:42:43 -176.163985 0.1505 BFGS: 26 15:42:44 -176.167959 0.0886 BFGS: 27 15:42:45 -176.169940 0.0689 BFGS: 28 15:42:46 -176.171401 0.0623 BFGS: 29 15:42:47 -176.172138 0.0595 BFGS: 30 15:42:48 -176.172807 0.0604 BFGS: 31 15:42:48 -176.173609 0.0687 BFGS: 32 15:42:49 -176.174548 0.0607 BFGS: 33 15:42:51 -176.175220 0.0351 BFGS: 34 15:42:51 -176.175473 0.0151 BFGS: 35 15:42:52 -176.175524 0.0078 BFGS: 36 15:42:52 -176.175531 0.0023 BFGS: 37 15:42:53 -176.175532 0.0004 BFGS: 38 15:42:54 -176.175532 0.0000 BFGS: 39 15:42:55 -176.175532 0.0000 BFGS: 40 15:42:55 -176.175532 0.0000 BFGS: 41 15:42:56 -176.175532 0.0000 BFGS: 42 15:42:56 -176.175532 0.0000 BFGS: 43 15:42:57 -176.175532 0.0000 BFGS: 44 15:42:57 -176.175532 0.0000 Minimization converged after 44 steps. Maximum force component: 3.0548751280348738e-09 eV/Angstrom Maximum stress component: 7.191108402265364e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34014857 0.34014857 0.25 ] [0.65985143 0.65985143 0.25 ] [0.34014857 0.65985143 0.75 ] [0.65985143 0.34014857 0.75 ] [1. 0.5 0.62653274] [0.5 1. 0.37346726] [1. 0.5 0.12653274] [0.5 1. 0.87346726] [0.30974869 0.32693088 0.94856089] [0.69025131 0.67306912 0.94856089] [0.32693088 0.69025131 0.05143911] [0.67306912 0.30974869 0.05143911] [0.30974869 0.67306912 0.44856089] [0.69025131 0.32693088 0.44856089] [0.32693088 0.30974869 0.55143911] [0.67306912 0.69025131 0.55143911] [0.53504493 0.23916591 0.90033177] [0.46495507 0.76083409 0.90033177] [0.23916591 0.46495507 0.09966823] [0.76083409 0.53504493 0.09966823] [0.53504493 0.76083409 0.40033177] [0.46495507 0.23916591 0.40033177] [0.23916591 0.53504493 0.59966823] [0.76083409 0.46495507 0.59966823]] cellpar = Cell([[6.5252011294992585, 4.913128105375701e-37, -1.0656237901140405e-38], [-4.3752640079693735e-36, 6.525201129499259, 2.832328991824324e-20], [-1.984179649451855e-37, -1.1773889236024882e-20, 8.41447250145989]]) forces = [[-1.55360056e-10 -1.55360056e-10 -6.74355902e-31] [ 1.55360056e-10 1.55360056e-10 6.74355902e-31] [-1.55360056e-10 1.55360056e-10 -1.55375147e-31] [ 1.55360056e-10 -1.55360056e-10 -1.50408695e-30] [-2.57373803e-30 6.97363121e-31 -2.68463696e-10] [-6.33052401e-48 -3.75645867e-31 2.68463696e-10] [ 5.14747607e-30 8.78329077e-31 -2.68463696e-10] [-6.33052401e-48 -3.75645867e-31 2.68463696e-10] [-2.69548677e-09 1.02666383e-09 3.34076686e-11] [ 2.69548677e-09 -1.02666383e-09 3.34076686e-11] [ 1.02666383e-09 2.69548677e-09 -3.34076686e-11] [-1.02666383e-09 -2.69548677e-09 -3.34076686e-11] [-2.69548677e-09 -1.02666383e-09 3.34076686e-11] [ 2.69548677e-09 1.02666383e-09 3.34076686e-11] [ 1.02666383e-09 -2.69548677e-09 -3.34076686e-11] [-1.02666383e-09 2.69548677e-09 -3.34076686e-11] [ 6.92579011e-10 -2.82026233e-09 -3.05487513e-09] [-6.92579011e-10 2.82026233e-09 -3.05487513e-09] [-2.82026233e-09 -6.92579011e-10 3.05487513e-09] [ 2.82026233e-09 6.92579011e-10 3.05487513e-09] [ 6.92579011e-10 2.82026233e-09 -3.05487513e-09] [-6.92579011e-10 -2.82026233e-09 -3.05487513e-09] [-2.82026233e-09 6.92579011e-10 3.05487513e-09] [ 2.82026233e-09 -6.92579011e-10 3.05487513e-09]] stress = [-7.19110840e-11 -7.19110840e-11 1.20845702e-11 2.24329170e-27 -3.14287926e-33 -3.78852045e-50] energy per atom = -7.34064717385828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0