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 12:16:49 -174.889981 2.996985 BFGS: 1 12:16:49 -175.732367 1.318370 BFGS: 2 12:16:49 -175.929263 0.379719 BFGS: 3 12:16:49 -175.950882 0.256699 BFGS: 4 12:16:49 -175.972068 0.304246 BFGS: 5 12:16:49 -175.980177 0.316583 BFGS: 6 12:16:50 -175.989087 0.317245 BFGS: 7 12:16:50 -175.994323 0.307879 BFGS: 8 12:16:50 -176.001746 0.289153 BFGS: 9 12:16:50 -176.013479 0.264658 BFGS: 10 12:16:50 -176.025739 0.305449 BFGS: 11 12:16:50 -176.038759 0.314620 BFGS: 12 12:16:50 -176.052048 0.302180 BFGS: 13 12:16:50 -176.065023 0.273891 BFGS: 14 12:16:50 -176.077126 0.233697 BFGS: 15 12:16:51 -176.087807 0.183252 BFGS: 16 12:16:51 -176.096830 0.203829 BFGS: 17 12:16:51 -176.103951 0.230457 BFGS: 18 12:16:51 -176.109246 0.251786 BFGS: 19 12:16:51 -176.113871 0.261738 BFGS: 20 12:16:51 -176.120436 0.255011 BFGS: 21 12:16:51 -176.129879 0.228206 BFGS: 22 12:16:51 -176.141382 0.181275 BFGS: 23 12:16:51 -176.152953 0.197122 BFGS: 24 12:16:52 -176.160769 0.192725 BFGS: 25 12:16:52 -176.163985 0.150521 BFGS: 26 12:16:52 -176.167959 0.088615 BFGS: 27 12:16:52 -176.169940 0.068871 BFGS: 28 12:16:52 -176.171401 0.062323 BFGS: 29 12:16:52 -176.172138 0.059525 BFGS: 30 12:16:52 -176.172807 0.060387 BFGS: 31 12:16:52 -176.173609 0.068696 BFGS: 32 12:16:52 -176.174548 0.060661 BFGS: 33 12:16:52 -176.175220 0.035077 BFGS: 34 12:16:53 -176.175473 0.015080 BFGS: 35 12:16:53 -176.175524 0.007787 BFGS: 36 12:16:53 -176.175531 0.002314 BFGS: 37 12:16:53 -176.175532 0.000368 BFGS: 38 12:16:53 -176.175532 0.000045 BFGS: 39 12:16:53 -176.175532 0.000008 BFGS: 40 12:16:53 -176.175532 0.000002 BFGS: 41 12:16:53 -176.175532 0.000001 BFGS: 42 12:16:53 -176.175532 0.000000 BFGS: 43 12:16:53 -176.175532 0.000000 BFGS: 44 12:16:54 -176.175532 0.000000 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