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 15:16:30 -182.135650 0.2888 BFGS: 1 15:16:30 -182.140041 0.2844 BFGS: 2 15:16:30 -182.171381 0.2330 BFGS: 3 15:16:30 -182.183409 0.2186 BFGS: 4 15:16:30 -182.201557 0.2112 BFGS: 5 15:16:31 -182.218960 0.1568 BFGS: 6 15:16:31 -182.233083 0.1230 BFGS: 7 15:16:31 -182.238928 0.1202 BFGS: 8 15:16:31 -182.246120 0.1268 BFGS: 9 15:16:31 -182.253580 0.1073 BFGS: 10 15:16:31 -182.260527 0.0820 BFGS: 11 15:16:31 -182.264040 0.0550 BFGS: 12 15:16:31 -182.265271 0.0347 BFGS: 13 15:16:31 -182.265675 0.0196 BFGS: 14 15:16:31 -182.265849 0.0205 BFGS: 15 15:16:31 -182.265925 0.0204 BFGS: 16 15:16:31 -182.265974 0.0199 BFGS: 17 15:16:32 -182.266016 0.0195 BFGS: 18 15:16:32 -182.266049 0.0193 BFGS: 19 15:16:32 -182.266076 0.0192 BFGS: 20 15:16:32 -182.266111 0.0190 BFGS: 21 15:16:32 -182.266172 0.0182 BFGS: 22 15:16:32 -182.266280 0.0177 BFGS: 23 15:16:33 -182.266457 0.0234 BFGS: 24 15:16:33 -182.266685 0.0319 BFGS: 25 15:16:33 -182.266872 0.0262 BFGS: 26 15:16:33 -182.266955 0.0114 BFGS: 27 15:16:33 -182.266976 0.0034 BFGS: 28 15:16:33 -182.266980 0.0022 BFGS: 29 15:16:33 -182.266982 0.0014 BFGS: 30 15:16:33 -182.266983 0.0012 BFGS: 31 15:16:33 -182.266984 0.0007 BFGS: 32 15:16:33 -182.266984 0.0003 BFGS: 33 15:16:34 -182.266984 0.0002 BFGS: 34 15:16:34 -182.266984 0.0000 BFGS: 35 15:16:34 -182.266984 0.0000 BFGS: 36 15:16:34 -182.266984 0.0000 BFGS: 37 15:16:34 -182.266984 0.0000 BFGS: 38 15:16:34 -182.266984 0.0000 BFGS: 39 15:16:34 -182.266984 0.0000 Minimization converged after 39 steps. Maximum force component: 1.7499929144682018e-09 eV/Angstrom Maximum stress component: 2.0442781014567586e-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 6.29517343e-36] [2.42475695e-01 3.33333361e-09 5.02304095e-36] [9.99999997e-01 2.42475702e-01 8.54759224e-36] [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([[10.12008367215064, 3.279939587594746e-18, -8.812463328777587e-38], [-5.06004183607532, 8.76424954850657, -4.813788109269464e-37], [4.802777240747235e-37, 1.33703047681608e-36, 10.337585158472827]]) forces = [[-8.31597747e-31 2.88073910e-31 1.74999291e-09] [ 4.98958648e-31 2.88073910e-31 1.74999291e-09] [ 1.66319549e-31 -2.88073910e-31 -1.74999291e-09] [-2.49479324e-31 1.44036955e-31 -1.74999291e-09] [ 8.93478129e-10 2.90046189e-28 -7.78031437e-48] [-4.46739064e-10 7.73774757e-10 -4.24997908e-47] [-4.46739064e-10 -7.73774757e-10 5.02801052e-47] [-8.93478129e-10 -2.89578069e-28 7.78031437e-48] [ 4.46739064e-10 -7.73774757e-10 4.24997908e-47] [ 4.46739064e-10 7.73774757e-10 -5.02801052e-47] [-4.81961427e-26 1.53701375e-09 -9.21482477e-47] [-1.33109295e-09 -7.68506876e-10 5.76651425e-47] [ 1.33109295e-09 -7.68506876e-10 3.44831052e-47] [-2.77999946e-26 -1.53701375e-09 9.21482477e-47] [ 1.33109295e-09 7.68506876e-10 -5.76651425e-47] [-1.33109295e-09 7.68506876e-10 -3.44831052e-47] [-1.18117293e-09 -3.83108610e-28 -6.99510958e-10] [ 5.90586465e-10 -1.02292576e-09 -6.99510958e-10] [ 5.90586465e-10 1.02292576e-09 -6.99510958e-10] [ 1.18117293e-09 3.83108610e-28 -6.99510958e-10] [-5.90586465e-10 1.02292576e-09 -6.99510958e-10] [-5.90586465e-10 -1.02292576e-09 -6.99510958e-10] [ 5.90586465e-10 -1.02292576e-09 6.99510958e-10] [-1.18117293e-09 -3.82964573e-28 6.99510958e-10] [ 5.90586465e-10 1.02292576e-09 6.99510958e-10] [-5.90586465e-10 1.02292576e-09 6.99510958e-10] [ 1.18117293e-09 3.82820536e-28 6.99510958e-10] [-5.90586465e-10 -1.02292576e-09 6.99510958e-10] [-1.62380218e-25 -1.54824546e-09 7.78200062e-10] [ 1.34081990e-09 7.74122728e-10 7.78200062e-10] [-1.34081990e-09 7.74122728e-10 7.78200062e-10] [-3.82009104e-25 1.54824546e-09 7.78200062e-10] [-1.34081990e-09 -7.74122728e-10 7.78200062e-10] [ 1.34081990e-09 -7.74122728e-10 7.78200062e-10] [-1.34081990e-09 -7.74122728e-10 -7.78200062e-10] [ 1.62380218e-25 1.54824546e-09 -7.78200062e-10] [ 1.34081990e-09 -7.74122728e-10 -7.78200062e-10] [ 1.34081990e-09 7.74122728e-10 -7.78200062e-10] [ 3.06012967e-25 -1.54824546e-09 -7.78200062e-10] [-1.34081990e-09 7.74122728e-10 -7.78200062e-10]] stress = [ 9.36172931e-12 9.36172931e-12 -2.04427810e-11 -8.16277592e-34 -1.57092696e-34 4.21035718e-28] energy per atom = -4.556674592939132 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0