element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 16:30:29 -311.157349 0.783707 BFGS: 1 16:30:29 -311.396595 0.413256 BFGS: 2 16:30:29 -311.545469 0.275221 BFGS: 3 16:30:29 -311.579613 0.211920 BFGS: 4 16:30:29 -311.610655 0.182915 BFGS: 5 16:30:29 -311.616267 0.179957 BFGS: 6 16:30:30 -311.622520 0.174792 BFGS: 7 16:30:30 -311.628255 0.167865 BFGS: 8 16:30:30 -311.636663 0.154861 BFGS: 9 16:30:30 -311.644051 0.141312 BFGS: 10 16:30:30 -311.650306 0.129298 BFGS: 11 16:30:30 -311.656464 0.118180 BFGS: 12 16:30:30 -311.665711 0.101171 BFGS: 13 16:30:30 -311.677756 0.130087 BFGS: 14 16:30:30 -311.689218 0.120207 BFGS: 15 16:30:30 -311.698912 0.076261 BFGS: 16 16:30:30 -311.703449 0.070737 BFGS: 17 16:30:30 -311.705190 0.051257 BFGS: 18 16:30:30 -311.706827 0.033410 BFGS: 19 16:30:31 -311.707659 0.024607 BFGS: 20 16:30:31 -311.708002 0.012042 BFGS: 21 16:30:31 -311.708060 0.009319 BFGS: 22 16:30:31 -311.708069 0.009419 BFGS: 23 16:30:31 -311.708072 0.009280 BFGS: 24 16:30:31 -311.708077 0.008969 BFGS: 25 16:30:31 -311.708087 0.008419 BFGS: 26 16:30:31 -311.708107 0.007437 BFGS: 27 16:30:31 -311.708141 0.006673 BFGS: 28 16:30:31 -311.708185 0.006626 BFGS: 29 16:30:31 -311.708228 0.007170 BFGS: 30 16:30:31 -311.708265 0.007332 BFGS: 31 16:30:31 -311.708301 0.008464 BFGS: 32 16:30:31 -311.708330 0.006360 BFGS: 33 16:30:31 -311.708342 0.002296 BFGS: 34 16:30:31 -311.708344 0.000392 BFGS: 35 16:30:31 -311.708344 0.000074 BFGS: 36 16:30:31 -311.708344 0.000022 BFGS: 37 16:30:31 -311.708344 0.000011 BFGS: 38 16:30:31 -311.708344 0.000002 BFGS: 39 16:30:31 -311.708344 0.000000 BFGS: 40 16:30:31 -311.708344 0.000000 BFGS: 41 16:30:31 -311.708344 0.000000 Minimization converged after 41 steps. Maximum force component: 2.8850883925917604e-09 eV/Angstrom Maximum stress component: 5.0663451158965927e-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', '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 = [[5.60463825e-35 0.00000000e+00 3.17535385e-01] [2.16218965e-35 5.39275712e-35 8.17535385e-01] [0.00000000e+00 0.00000000e+00 6.82464615e-01] [1.52474527e-35 0.00000000e+00 1.82464615e-01] [3.33333333e-01 6.66666667e-01 3.19088015e-01] [6.66666667e-01 3.33333333e-01 8.19088015e-01] [6.66666667e-01 3.33333333e-01 6.80911985e-01] [3.33333333e-01 6.66666667e-01 1.80911985e-01] [5.32902131e-01 6.58042611e-02 2.50000000e-01] [9.34195739e-01 4.67097869e-01 2.50000000e-01] [5.32902131e-01 4.67097869e-01 2.50000000e-01] [4.67097869e-01 9.34195739e-01 7.50000000e-01] [6.58042611e-02 5.32902131e-01 7.50000000e-01] [4.67097869e-01 5.32902131e-01 7.50000000e-01] [7.98766239e-01 5.97532478e-01 2.50000000e-01] [4.02467522e-01 2.01233761e-01 2.50000000e-01] [7.98766239e-01 2.01233761e-01 2.50000000e-01] [2.01233761e-01 4.02467522e-01 7.50000000e-01] [5.97532478e-01 7.98766239e-01 7.50000000e-01] [2.01233761e-01 7.98766239e-01 7.50000000e-01] [5.42912368e-01 8.58247361e-02 6.35940953e-01] [9.14175264e-01 4.57087632e-01 6.35940953e-01] [5.42912368e-01 4.57087632e-01 6.35940953e-01] [4.57087632e-01 9.14175264e-01 1.35940953e-01] [8.58247361e-02 5.42912368e-01 1.35940953e-01] [4.57087632e-01 5.42912368e-01 1.35940953e-01] [8.58247361e-02 5.42912368e-01 3.64059047e-01] [4.57087632e-01 9.14175264e-01 3.64059047e-01] [4.57087632e-01 5.42912368e-01 3.64059047e-01] [9.14175264e-01 4.57087632e-01 8.64059047e-01] [5.42912368e-01 8.58247361e-02 8.64059047e-01] [5.42912368e-01 4.57087632e-01 8.64059047e-01] [8.77468429e-01 7.54936859e-01 1.39779213e-01] [2.45063141e-01 1.22531571e-01 1.39779213e-01] [8.77468429e-01 1.22531571e-01 1.39779213e-01] [1.22531571e-01 2.45063141e-01 6.39779213e-01] [7.54936859e-01 8.77468429e-01 6.39779213e-01] [1.22531571e-01 8.77468429e-01 6.39779213e-01] [7.54936859e-01 8.77468429e-01 8.60220787e-01] [1.22531571e-01 2.45063141e-01 8.60220787e-01] [1.22531571e-01 8.77468429e-01 8.60220787e-01] [2.45063141e-01 1.22531571e-01 3.60220787e-01] [8.77468429e-01 7.54936859e-01 3.60220787e-01] [8.77468429e-01 1.22531571e-01 3.60220787e-01] [2.78077835e-01 9.50490732e-01 6.54740837e-02] [4.95092682e-02 3.27587103e-01 6.54740837e-02] [6.72412897e-01 7.21922165e-01 6.54740837e-02] [7.21922165e-01 4.95092682e-02 5.65474084e-01] [9.50490732e-01 6.72412897e-01 5.65474084e-01] [3.27587103e-01 2.78077835e-01 5.65474084e-01] [9.50490732e-01 2.78077835e-01 9.34525916e-01] [3.27587103e-01 4.95092682e-02 9.34525916e-01] [7.21922165e-01 6.72412897e-01 9.34525916e-01] [4.95092682e-02 7.21922165e-01 4.34525916e-01] [6.72412897e-01 9.50490732e-01 4.34525916e-01] [2.78077835e-01 3.27587103e-01 4.34525916e-01] [7.21922165e-01 4.95092682e-02 9.34525916e-01] [9.50490732e-01 6.72412897e-01 9.34525916e-01] [3.27587103e-01 2.78077835e-01 9.34525916e-01] [2.78077835e-01 9.50490732e-01 4.34525916e-01] [4.95092682e-02 3.27587103e-01 4.34525916e-01] [6.72412897e-01 7.21922165e-01 4.34525916e-01] [4.95092682e-02 7.21922165e-01 6.54740837e-02] [6.72412897e-01 9.50490732e-01 6.54740837e-02] [2.78077835e-01 3.27587103e-01 6.54740837e-02] [9.50490732e-01 2.78077835e-01 5.65474084e-01] [3.27587103e-01 4.95092682e-02 5.65474084e-01] [7.21922165e-01 6.72412897e-01 5.65474084e-01]] cellpar = Cell([[10.35464064771283, 3.611384269727124e-18, 6.69309204558868e-38], [-5.177320323856415, 8.967381847978256, 1.7617385334829685e-38], [-3.3660300230233346e-37, 3.974813636779655e-36, 16.96635141900039]]) forces = [[ 3.40348800e-31 -1.44085400e-46 -6.15530113e-10] [ 3.40348800e-31 5.89501414e-31 -6.15530113e-10] [ 3.72256500e-31 -6.44767171e-31 6.15530113e-10] [ 8.50871999e-31 -2.94750707e-31 6.15530113e-10] [-1.19122080e-30 1.47375353e-30 -8.98367103e-10] [ 1.19122080e-30 -8.84252120e-31 -8.98367103e-10] [ 1.53156960e-30 -1.47375353e-30 8.98367103e-10] [-1.19122080e-30 8.84252120e-31 8.98367103e-10] [-2.95277423e-26 -2.58115547e-10 -2.78835236e-31] [ 2.23534621e-10 1.29057774e-10 -2.78835236e-31] [-2.23534621e-10 1.29057774e-10 -2.78835236e-31] [ 2.19194880e-26 2.58115547e-10 2.78835236e-31] [-2.23534621e-10 -1.29057774e-10 2.78835236e-31] [ 2.23534621e-10 -1.29057774e-10 2.78835236e-31] [ 6.18364888e-27 2.88508839e-09 2.78835236e-31] [-2.49855984e-09 -1.44254420e-09 -2.43678124e-47] [ 2.49855984e-09 -1.44254420e-09 7.93285656e-48] [-6.18364888e-27 -2.88508839e-09 2.78835236e-31] [ 2.49855984e-09 1.44254420e-09 1.39417618e-31] [-2.49855984e-09 1.44254420e-09 -1.39417618e-31] [ 2.02277088e-26 1.38142405e-09 -1.85761358e-09] [-1.19634832e-09 -6.90712023e-10 -1.85761358e-09] [ 1.19634832e-09 -6.90712023e-10 -1.85761358e-09] [-2.02277088e-26 -1.38142405e-09 -1.85761358e-09] [ 1.19634832e-09 6.90712023e-10 -1.85761358e-09] [-1.19634832e-09 6.90712023e-10 -1.85761358e-09] [ 1.19634832e-09 6.90712023e-10 1.85761358e-09] [-2.02277088e-26 -1.38142405e-09 1.85761358e-09] [-1.19634832e-09 6.90712023e-10 1.85761358e-09] [-1.19634832e-09 -6.90712023e-10 1.85761358e-09] [ 2.02277088e-26 1.38142405e-09 1.85761358e-09] [ 1.19634832e-09 -6.90712023e-10 1.85761358e-09] [-6.39106524e-27 7.69184353e-10 -5.30759284e-10] [-6.66133190e-10 -3.84592177e-10 -5.30759284e-10] [ 6.66133190e-10 -3.84592177e-10 -5.30759284e-10] [-4.53077230e-26 -7.69184353e-10 -5.30759284e-10] [ 6.66133190e-10 3.84592177e-10 -5.30759284e-10] [-6.66133190e-10 3.84592177e-10 -5.30759284e-10] [ 6.66133190e-10 3.84592177e-10 5.30759284e-10] [ 6.39106524e-27 -7.69184353e-10 5.30759284e-10] [-6.66133190e-10 3.84592177e-10 5.30759284e-10] [-6.66133190e-10 -3.84592177e-10 5.30759284e-10] [-2.16075738e-26 7.69184353e-10 5.30759284e-10] [ 6.66133190e-10 -3.84592177e-10 5.30759284e-10] [ 1.17479231e-09 1.48487828e-09 -1.60302341e-09] [-1.87333847e-09 2.74960849e-10 -1.60302341e-09] [ 6.98546153e-10 -1.75983913e-09 -1.60302341e-09] [-1.17479231e-09 -1.48487828e-09 -1.60302341e-09] [ 1.87333847e-09 -2.74960849e-10 -1.60302341e-09] [-6.98546153e-10 1.75983913e-09 -1.60302341e-09] [ 6.98546153e-10 1.75983913e-09 1.60302341e-09] [ 1.17479231e-09 -1.48487828e-09 1.60302341e-09] [-1.87333847e-09 -2.74960849e-10 1.60302341e-09] [-6.98546153e-10 -1.75983913e-09 1.60302341e-09] [-1.17479231e-09 1.48487828e-09 1.60302341e-09] [ 1.87333847e-09 2.74960849e-10 1.60302341e-09] [-1.17479231e-09 -1.48487828e-09 1.60302341e-09] [ 1.87333847e-09 -2.74960849e-10 1.60302341e-09] [-6.98546153e-10 1.75983913e-09 1.60302341e-09] [ 1.17479231e-09 1.48487828e-09 1.60302341e-09] [-1.87333847e-09 2.74960849e-10 1.60302341e-09] [ 6.98546153e-10 -1.75983913e-09 1.60302341e-09] [-6.98546153e-10 -1.75983913e-09 -1.60302341e-09] [-1.17479231e-09 1.48487828e-09 -1.60302341e-09] [ 1.87333847e-09 2.74960849e-10 -1.60302341e-09] [ 6.98546153e-10 1.75983913e-09 -1.60302341e-09] [ 1.17479231e-09 -1.48487828e-09 -1.60302341e-09] [-1.87333847e-09 -2.74960849e-10 -1.60302341e-09]] stress = [-1.44961496e-11 -1.44961496e-11 5.06634512e-11 7.43203741e-47 2.40537868e-47 -3.05804320e-28] energy per atom = -4.583946240476937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0