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: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== 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 15:15:12 -182.298542 0.7064 BFGS: 1 15:15:12 -182.375199 0.3177 BFGS: 2 15:15:12 -182.418530 0.2394 BFGS: 3 15:15:12 -182.424519 0.2370 BFGS: 4 15:15:12 -182.438507 0.2290 BFGS: 5 15:15:12 -182.444362 0.2180 BFGS: 6 15:15:12 -182.450965 0.1950 BFGS: 7 15:15:12 -182.455374 0.1745 BFGS: 8 15:15:12 -182.460667 0.1478 BFGS: 9 15:15:12 -182.465332 0.1249 BFGS: 10 15:15:12 -182.469910 0.1167 BFGS: 11 15:15:12 -182.474816 0.1273 BFGS: 12 15:15:12 -182.481197 0.1080 BFGS: 13 15:15:12 -182.487293 0.0806 BFGS: 14 15:15:12 -182.490479 0.0535 BFGS: 15 15:15:12 -182.491449 0.0300 BFGS: 16 15:15:12 -182.491842 0.0286 BFGS: 17 15:15:12 -182.492144 0.0285 BFGS: 18 15:15:12 -182.492313 0.0283 BFGS: 19 15:15:12 -182.492395 0.0281 BFGS: 20 15:15:12 -182.492488 0.0276 BFGS: 21 15:15:12 -182.492701 0.0275 BFGS: 22 15:15:12 -182.493156 0.0320 BFGS: 23 15:15:12 -182.493950 0.0399 BFGS: 24 15:15:12 -182.494794 0.0320 BFGS: 25 15:15:12 -182.495200 0.0128 BFGS: 26 15:15:12 -182.495268 0.0019 BFGS: 27 15:15:12 -182.495271 0.0001 BFGS: 28 15:15:12 -182.495271 0.0000 BFGS: 29 15:15:12 -182.495271 0.0000 BFGS: 30 15:15:12 -182.495271 0.0000 BFGS: 31 15:15:13 -182.495271 0.0000 BFGS: 32 15:15:13 -182.495271 0.0000 BFGS: 33 15:15:13 -182.495271 0.0000 Minimization converged after 33 steps. Maximum force component: 1.8015163723691182e-09 eV/Angstrom Maximum stress component: 4.296172515899236e-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 6.12994711e-01] [6.66666663e-01 3.33333337e-01 6.12994711e-01] [6.66666663e-01 3.33333337e-01 3.87005289e-01] [3.33333330e-01 6.66666670e-01 3.87005289e-01] [7.58967755e-01 3.33333361e-09 6.86093820e-36] [9.99999997e-01 7.58967761e-01 0.00000000e+00] [2.41032239e-01 2.41032245e-01 0.00000000e+00] [2.41032239e-01 3.33333361e-09 4.99988304e-36] [9.99999997e-01 2.41032245e-01 0.00000000e+00] [7.58967755e-01 7.58967761e-01 0.00000000e+00] [8.66849621e-01 7.33699253e-01 5.00000000e-01] [2.66300747e-01 1.33150379e-01 5.00000000e-01] [8.66849621e-01 1.33150379e-01 5.00000000e-01] [1.33150372e-01 2.66300754e-01 5.00000000e-01] [7.33699246e-01 8.66849628e-01 5.00000000e-01] [1.33150372e-01 8.66849628e-01 5.00000000e-01] [3.79553203e-01 3.33333361e-09 8.11141936e-01] [9.99999997e-01 3.79553210e-01 8.11141936e-01] [6.20446790e-01 6.20446797e-01 8.11141936e-01] [6.20446790e-01 3.33333361e-09 8.11141936e-01] [9.99999997e-01 6.20446797e-01 8.11141936e-01] [3.79553203e-01 3.79553210e-01 8.11141936e-01] [9.99999997e-01 3.79553210e-01 1.88858064e-01] [3.79553203e-01 3.33333361e-09 1.88858064e-01] [6.20446790e-01 6.20446797e-01 1.88858064e-01] [9.99999997e-01 6.20446797e-01 1.88858064e-01] [6.20446790e-01 3.33333361e-09 1.88858064e-01] [3.79553203e-01 3.79553210e-01 1.88858064e-01] [7.90791794e-01 5.81583597e-01 6.86532628e-01] [4.18416403e-01 2.09208206e-01 6.86532628e-01] [7.90791794e-01 2.09208206e-01 6.86532628e-01] [2.09208200e-01 4.18416409e-01 6.86532628e-01] [5.81583591e-01 7.90791800e-01 6.86532628e-01] [2.09208200e-01 7.90791800e-01 6.86532628e-01] [5.81583591e-01 7.90791800e-01 3.13467372e-01] [2.09208200e-01 4.18416409e-01 3.13467372e-01] [2.09208200e-01 7.90791800e-01 3.13467372e-01] [4.18416403e-01 2.09208206e-01 3.13467372e-01] [7.90791794e-01 5.81583597e-01 3.13467372e-01] [7.90791794e-01 2.09208206e-01 3.13467372e-01]] cellpar = Cell([[10.186962905978449, 2.0160390290658113e-18, -3.810278218554843e-37], [-5.0934814529892245, 8.822168663987087, -1.0112562723554387e-36], [3.6323418471671204e-37, -6.233453155409836e-37, 10.27702923213808]]) forces = [[ 3.34837366e-31 -5.79955330e-31 2.09325418e-10] [ 1.67418683e-31 4.34966497e-31 2.09325418e-10] [ 8.78948085e-31 -7.24944162e-31 -2.09325418e-10] [-7.39845590e-48 1.26964725e-47 -2.09325418e-10] [ 1.80151637e-09 3.56382011e-28 -6.73829743e-47] [-9.00758186e-10 1.56015894e-09 -1.78835905e-46] [-9.00758186e-10 -1.56015894e-09 2.46218879e-46] [-1.80151637e-09 -3.56273269e-28 6.73829743e-47] [ 9.00758186e-10 -1.56015894e-09 1.78835905e-46] [ 9.00758186e-10 1.56015894e-09 -2.46218879e-46] [-1.38099208e-27 2.34906860e-11 -3.19993951e-48] [-2.03435308e-11 -1.17453430e-11 2.36088852e-48] [ 2.03435308e-11 -1.17453430e-11 8.39050987e-49] [ 1.38099208e-27 -2.34906860e-11 3.19993951e-48] [ 2.03435308e-11 1.17453430e-11 -2.36088852e-48] [-2.03435308e-11 1.17453430e-11 -8.39050987e-49] [ 2.21547012e-10 4.48599251e-29 -2.43684054e-10] [-1.10773506e-10 1.91865340e-10 -2.43684054e-10] [-1.10773506e-10 -1.91865340e-10 -2.43684054e-10] [-2.21547012e-10 -4.43162170e-29 -2.43684054e-10] [ 1.10773506e-10 -1.91865340e-10 -2.43684054e-10] [ 1.10773506e-10 1.91865340e-10 -2.43684054e-10] [-1.10773506e-10 1.91865340e-10 2.43684054e-10] [ 2.21547012e-10 4.37000145e-29 2.43684054e-10] [-1.10773506e-10 -1.91865340e-10 2.43684054e-10] [ 1.10773506e-10 -1.91865340e-10 2.43684054e-10] [-2.21547012e-10 -4.16339236e-29 2.43684054e-10] [ 1.10773506e-10 1.91865340e-10 2.43684054e-10] [-5.55146655e-26 -7.38950639e-10 7.05496217e-11] [ 6.39950025e-10 3.69475319e-10 7.05496217e-11] [-6.39950025e-10 3.69475319e-10 7.05496217e-11] [ 3.81587726e-27 7.38950639e-10 7.05496217e-11] [-6.39950025e-10 -3.69475319e-10 7.05496217e-11] [ 6.39950025e-10 -3.69475319e-10 7.05496217e-11] [-6.39950025e-10 -3.69475319e-10 -7.05496217e-11] [ 2.10611030e-25 7.38950639e-10 -7.05496217e-11] [ 6.39950025e-10 -3.69475319e-10 -7.05496217e-11] [ 6.39950025e-10 3.69475319e-10 -7.05496217e-11] [-3.81587726e-27 -7.38950639e-10 -7.05496217e-11] [-6.39950025e-10 3.69475319e-10 -7.05496217e-11]] stress = [-1.32897111e-11 -1.32897111e-11 -4.29617252e-11 3.62531914e-34 3.32590706e-48 -1.59450233e-27] energy per atom = -4.562381784663289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0