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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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 15:23:19 -182.056349 0.619394 BFGS: 1 15:23:19 -182.110035 0.181476 BFGS: 2 15:23:20 -182.123693 0.168621 BFGS: 3 15:23:20 -182.127848 0.166686 BFGS: 4 15:23:20 -182.134189 0.161804 BFGS: 5 15:23:20 -182.137663 0.154437 BFGS: 6 15:23:20 -182.141605 0.139448 BFGS: 7 15:23:20 -182.144718 0.123235 BFGS: 8 15:23:20 -182.148082 0.103494 BFGS: 9 15:23:20 -182.151166 0.085164 BFGS: 10 15:23:21 -182.154129 0.079019 BFGS: 11 15:23:21 -182.157009 0.077103 BFGS: 12 15:23:21 -182.160139 0.065817 BFGS: 13 15:23:21 -182.163194 0.063743 BFGS: 14 15:23:21 -182.165139 0.041038 BFGS: 15 15:23:21 -182.165842 0.024290 BFGS: 16 15:23:22 -182.166071 0.018150 BFGS: 17 15:23:22 -182.166196 0.015045 BFGS: 18 15:23:22 -182.166262 0.015004 BFGS: 19 15:23:22 -182.166283 0.014684 BFGS: 20 15:23:22 -182.166295 0.014328 BFGS: 21 15:23:22 -182.166320 0.013574 BFGS: 22 15:23:22 -182.166377 0.013800 BFGS: 23 15:23:23 -182.166493 0.021405 BFGS: 24 15:23:23 -182.166662 0.023610 BFGS: 25 15:23:23 -182.166797 0.014990 BFGS: 26 15:23:23 -182.166840 0.004142 BFGS: 27 15:23:23 -182.166844 0.000308 BFGS: 28 15:23:24 -182.166845 0.000024 BFGS: 29 15:23:24 -182.166845 0.000003 BFGS: 30 15:23:24 -182.166845 0.000001 BFGS: 31 15:23:24 -182.166845 0.000000 BFGS: 32 15:23:24 -182.166845 0.000000 BFGS: 33 15:23:25 -182.166845 0.000000 Minimization converged after 33 steps. Maximum force component: 1.631070398965085e-09 eV/Angstrom Maximum stress component: 1.9123471002602085e-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 6.12426450e-01] [6.66666663e-01 3.33333337e-01 6.12426450e-01] [6.66666663e-01 3.33333337e-01 3.87573550e-01] [3.33333330e-01 6.66666670e-01 3.87573550e-01] [7.58909168e-01 3.33333361e-09 4.70888569e-36] [9.99999997e-01 7.58909174e-01 2.44029031e-36] [2.41090826e-01 2.41090832e-01 2.74368497e-36] [2.41090826e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41090832e-01 0.00000000e+00] [7.58909168e-01 7.58909174e-01 0.00000000e+00] [8.67078198e-01 7.34156405e-01 5.00000000e-01] [2.65843595e-01 1.32921802e-01 5.00000000e-01] [8.67078198e-01 1.32921802e-01 5.00000000e-01] [1.32921796e-01 2.65843601e-01 5.00000000e-01] [7.34156399e-01 8.67078204e-01 5.00000000e-01] [1.32921796e-01 8.67078204e-01 5.00000000e-01] [3.80651460e-01 3.33333361e-09 8.12020019e-01] [9.99999997e-01 3.80651467e-01 8.12020019e-01] [6.19348533e-01 6.19348540e-01 8.12020019e-01] [6.19348533e-01 3.33333361e-09 8.12020019e-01] [9.99999997e-01 6.19348540e-01 8.12020019e-01] [3.80651460e-01 3.80651467e-01 8.12020019e-01] [9.99999997e-01 3.80651467e-01 1.87979981e-01] [3.80651460e-01 3.33333361e-09 1.87979981e-01] [6.19348533e-01 6.19348540e-01 1.87979981e-01] [9.99999997e-01 6.19348540e-01 1.87979981e-01] [6.19348533e-01 3.33333361e-09 1.87979981e-01] [3.80651460e-01 3.80651467e-01 1.87979981e-01] [7.90806157e-01 5.81612323e-01 6.86549386e-01] [4.18387677e-01 2.09193843e-01 6.86549386e-01] [7.90806157e-01 2.09193843e-01 6.86549386e-01] [2.09193837e-01 4.18387684e-01 6.86549386e-01] [5.81612316e-01 7.90806163e-01 6.86549386e-01] [2.09193837e-01 7.90806163e-01 6.86549386e-01] [5.81612316e-01 7.90806163e-01 3.13450614e-01] [2.09193837e-01 4.18387684e-01 3.13450614e-01] [2.09193837e-01 7.90806163e-01 3.13450614e-01] [4.18387677e-01 2.09193843e-01 3.13450614e-01] [7.90806157e-01 5.81612323e-01 3.13450614e-01] [7.90806157e-01 2.09193843e-01 3.13450614e-01]] cellpar = Cell([[10.183787710955654, 4.418203844300153e-18, -3.334160079695728e-39], [-5.091893855477827, 8.819418864435386, 2.3567277740755404e-38], [8.675992483894128e-37, 2.2951072778512296e-36, 10.319438706523012]]) forces = [[-4.01679600e-30 2.31909825e-30 -1.04297343e-09] [ 1.33893200e-30 -2.31909825e-30 -1.04297343e-09] [ 2.67786400e-30 2.33125553e-46 1.04297343e-09] [-2.67786400e-30 2.31909825e-30 1.04297343e-09] [ 7.30805759e-10 3.16985278e-28 -2.39264943e-49] [-3.65402880e-10 6.32896353e-10 1.69122755e-48] [-3.65402880e-10 -6.32896353e-10 -1.45196260e-48] [-7.30805759e-10 -3.17347637e-28 2.39264943e-49] [ 3.65402880e-10 -6.32896353e-10 -1.69122755e-48] [ 3.65402880e-10 6.32896353e-10 1.45196260e-48] [-1.97803519e-26 7.68586562e-10 1.90853818e-48] [-6.65615488e-10 -3.84293281e-10 -7.36347367e-49] [ 6.65615488e-10 -3.84293281e-10 -1.17219082e-48] [ 1.97803519e-26 -7.68586562e-10 -1.90853818e-48] [ 6.65615488e-10 3.84293281e-10 7.36347367e-49] [-6.65615488e-10 3.84293281e-10 1.17219082e-48] [ 1.63107040e-09 7.05025709e-28 4.52734183e-10] [-8.15535199e-10 1.41254840e-09 4.52734183e-10] [-8.15535199e-10 -1.41254840e-09 4.52734183e-10] [-1.63107040e-09 -7.06475146e-28 4.52734183e-10] [ 8.15535199e-10 -1.41254840e-09 4.52734183e-10] [ 8.15535199e-10 1.41254840e-09 4.52734183e-10] [-8.15535199e-10 1.41254840e-09 -4.52734183e-10] [ 1.63107040e-09 7.08794244e-28 -4.52734183e-10] [-8.15535199e-10 -1.41254840e-09 -4.52734183e-10] [ 8.15535199e-10 -1.41254840e-09 -4.52734183e-10] [-1.63107040e-09 -7.06185258e-28 -4.52734183e-10] [ 8.15535199e-10 1.41254840e-09 -4.52734183e-10] [-2.96472743e-26 -3.67064428e-10 -6.25429819e-10] [ 3.17887119e-10 1.83532214e-10 -6.25429819e-10] [-3.17887119e-10 1.83532214e-10 -6.25429819e-10] [ 2.96472743e-26 3.67064428e-10 -6.25429819e-10] [-3.17887119e-10 -1.83532214e-10 -6.25429819e-10] [ 3.17887119e-10 -1.83532214e-10 -6.25429819e-10] [-3.17887119e-10 -1.83532214e-10 6.25429819e-10] [-2.91077126e-26 3.67064428e-10 6.25429819e-10] [ 3.17887119e-10 -1.83532214e-10 6.25429819e-10] [ 3.17887119e-10 1.83532214e-10 6.25429819e-10] [-3.79788016e-27 -3.67064428e-10 6.25429819e-10] [-3.17887119e-10 1.83532214e-10 6.25429819e-10]] stress = [-1.91234710e-11 -1.91234710e-11 -1.87296647e-11 -9.02886492e-34 3.12769055e-34 1.98882508e-27] energy per atom = -4.5541711131356815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0