element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:41 -182.135650 0.288772 BFGS: 1 14:23:41 -182.140041 0.284385 BFGS: 2 14:23:41 -182.171381 0.233039 BFGS: 3 14:23:41 -182.183409 0.218589 BFGS: 4 14:23:41 -182.201557 0.211201 BFGS: 5 14:23:41 -182.218960 0.156785 BFGS: 6 14:23:41 -182.233083 0.123002 BFGS: 7 14:23:41 -182.238928 0.120223 BFGS: 8 14:23:42 -182.246120 0.126767 BFGS: 9 14:23:42 -182.253580 0.107281 BFGS: 10 14:23:42 -182.260527 0.082036 BFGS: 11 14:23:42 -182.264040 0.054962 BFGS: 12 14:23:42 -182.265271 0.034731 BFGS: 13 14:23:42 -182.265675 0.019596 BFGS: 14 14:23:42 -182.265849 0.020536 BFGS: 15 14:23:42 -182.265925 0.020371 BFGS: 16 14:23:42 -182.265974 0.019922 BFGS: 17 14:23:42 -182.266016 0.019506 BFGS: 18 14:23:42 -182.266049 0.019306 BFGS: 19 14:23:42 -182.266076 0.019220 BFGS: 20 14:23:42 -182.266111 0.019000 BFGS: 21 14:23:42 -182.266172 0.018242 BFGS: 22 14:23:43 -182.266280 0.017660 BFGS: 23 14:23:43 -182.266457 0.023359 BFGS: 24 14:23:43 -182.266685 0.031923 BFGS: 25 14:23:43 -182.266872 0.026220 BFGS: 26 14:23:43 -182.266955 0.011390 BFGS: 27 14:23:43 -182.266976 0.003413 BFGS: 28 14:23:43 -182.266980 0.002167 BFGS: 29 14:23:43 -182.266982 0.001441 BFGS: 30 14:23:43 -182.266983 0.001202 BFGS: 31 14:23:43 -182.266984 0.000688 BFGS: 32 14:23:43 -182.266984 0.000275 BFGS: 33 14:23:43 -182.266984 0.000152 BFGS: 34 14:23:43 -182.266984 0.000042 BFGS: 35 14:23:43 -182.266984 0.000008 BFGS: 36 14:23:43 -182.266984 0.000002 BFGS: 37 14:23:43 -182.266984 0.000000 BFGS: 38 14:23:43 -182.266984 0.000000 BFGS: 39 14:23:43 -182.266984 0.000000 Minimization converged after 39 steps. Maximum force component: 1.7499990068170492e-09 eV/Angstrom Maximum stress component: 2.0443107559571854e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[3.33333330e-01 6.66666670e-01 6.12284407e-01] [6.66666663e-01 3.33333337e-01 6.12284407e-01] [6.66666663e-01 3.33333337e-01 3.87715593e-01] [3.33333330e-01 6.66666670e-01 3.87715593e-01] [7.57524298e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57524305e-01 0.00000000e+00] [2.42475695e-01 2.42475702e-01 5.39429430e-36] [2.42475695e-01 3.33333361e-09 1.28847449e-36] [9.99999997e-01 2.42475702e-01 0.00000000e+00] [7.57524298e-01 7.57524305e-01 0.00000000e+00] [8.67366250e-01 7.34732510e-01 5.00000000e-01] [2.65267490e-01 1.32633750e-01 5.00000000e-01] [8.67366250e-01 1.32633750e-01 5.00000000e-01] [1.32633743e-01 2.65267496e-01 5.00000000e-01] [7.34732504e-01 8.67366257e-01 5.00000000e-01] [1.32633743e-01 8.67366257e-01 5.00000000e-01] [3.80800856e-01 3.33333361e-09 8.13326318e-01] [9.99999997e-01 3.80800863e-01 8.13326318e-01] [6.19199137e-01 6.19199144e-01 8.13326318e-01] [6.19199137e-01 3.33333361e-09 8.13326318e-01] [9.99999997e-01 6.19199144e-01 8.13326318e-01] [3.80800856e-01 3.80800863e-01 8.13326318e-01] [9.99999997e-01 3.80800863e-01 1.86673682e-01] [3.80800856e-01 3.33333361e-09 1.86673682e-01] [6.19199137e-01 6.19199144e-01 1.86673682e-01] [9.99999997e-01 6.19199144e-01 1.86673682e-01] [6.19199137e-01 3.33333361e-09 1.86673682e-01] [3.80800856e-01 3.80800863e-01 1.86673682e-01] [7.90883300e-01 5.81766611e-01 6.87633655e-01] [4.18233389e-01 2.09116700e-01 6.87633655e-01] [7.90883300e-01 2.09116700e-01 6.87633655e-01] [2.09116693e-01 4.18233396e-01 6.87633655e-01] [5.81766604e-01 7.90883307e-01 6.87633655e-01] [2.09116693e-01 7.90883307e-01 6.87633655e-01] [5.81766604e-01 7.90883307e-01 3.12366345e-01] [2.09116693e-01 4.18233396e-01 3.12366345e-01] [2.09116693e-01 7.90883307e-01 3.12366345e-01] [4.18233389e-01 2.09116700e-01 3.12366345e-01] [7.90883300e-01 5.81766611e-01 3.12366345e-01] [7.90883300e-01 2.09116700e-01 3.12366345e-01]] cellpar = Cell([[10.120083672150646, 7.676990160467403e-18, 3.0816290581503843e-38], [-5.060041836075323, 8.764249548506566, -1.4196680138261017e-37], [-1.83186206856575e-37, -9.848213018707324e-38, 10.337585158472821]]) forces = [[-1.24739662e-31 1.44036955e-31 1.74999901e-09] [-2.07899437e-32 3.60092387e-32 1.74999901e-09] [-4.15798873e-32 -2.16055432e-31 -1.74999901e-09] [-4.15798873e-32 -7.20184774e-32 -1.74999901e-09] [ 8.93482828e-10 6.77786775e-28 2.72071134e-48] [-4.46741414e-10 7.73778827e-10 -1.69894100e-31] [-4.46741414e-10 -7.73778827e-10 9.81326597e-48] [-8.93482828e-10 -6.77786775e-28 -2.72071134e-48] [ 4.46741414e-10 -7.73778827e-10 1.25339773e-47] [ 4.46741414e-10 7.73778827e-10 -9.81326597e-48] [-1.39575129e-26 1.53701413e-09 3.39788199e-31] [-1.33109328e-09 -7.68507066e-10 -1.69894100e-31] [ 1.33109328e-09 -7.68507066e-10 1.51507584e-47] [ 1.39575129e-26 -1.53701413e-09 2.21949914e-47] [ 1.33109328e-09 7.68507066e-10 -7.04423300e-48] [-1.33109328e-09 7.68507066e-10 -1.51507584e-47] [-1.18116285e-09 -8.96161880e-28 -6.99514667e-10] [ 5.90581423e-10 -1.02291703e-09 -6.99514667e-10] [ 5.90581423e-10 1.02291703e-09 -6.99514667e-10] [ 1.18116285e-09 8.95729769e-28 -6.99514667e-10] [-5.90581423e-10 1.02291703e-09 -6.99514667e-10] [-5.90581423e-10 -1.02291703e-09 -6.99514667e-10] [ 5.90581423e-10 -1.02291703e-09 6.99514667e-10] [-1.18116285e-09 -8.96017843e-28 6.99514667e-10] [ 5.90581423e-10 1.02291703e-09 6.99514667e-10] [-5.90581423e-10 1.02291703e-09 6.99514667e-10] [ 1.18116285e-09 8.96017843e-28 6.99514667e-10] [-5.90581423e-10 -1.02291703e-09 6.99514667e-10] [ 1.08031061e-25 -1.54825645e-09 7.78188003e-10] [ 1.34082941e-09 7.74128224e-10 7.78188003e-10] [-1.34082941e-09 7.74128224e-10 7.78188003e-10] [ 1.26165532e-25 1.54825645e-09 7.78188003e-10] [-1.34082941e-09 -7.74128224e-10 7.78188003e-10] [ 1.34082941e-09 -7.74128224e-10 7.78188003e-10] [-1.34082941e-09 -7.74128224e-10 -7.78188003e-10] [-2.87424775e-25 1.54825645e-09 -7.78188003e-10] [ 1.34082941e-09 -7.74128224e-10 -7.78188003e-10] [ 1.34082941e-09 7.74128224e-10 -7.78188003e-10] [ 1.08031061e-25 -1.54825645e-09 -7.78188003e-10] [-1.34082941e-09 7.74128224e-10 -7.78188003e-10]] stress = [ 9.36175838e-12 9.36175838e-12 -2.04431076e-11 -3.62790041e-33 -6.28370784e-34 2.63756956e-28] energy per atom = -4.556674592939131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0