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 14:22:45 -182.298542 0.706448 BFGS: 1 14:22:45 -182.375199 0.317686 BFGS: 2 14:22:45 -182.418530 0.239446 BFGS: 3 14:22:45 -182.424519 0.236972 BFGS: 4 14:22:45 -182.438507 0.228962 BFGS: 5 14:22:45 -182.444362 0.218023 BFGS: 6 14:22:45 -182.450965 0.194983 BFGS: 7 14:22:45 -182.455374 0.174521 BFGS: 8 14:22:45 -182.460667 0.147790 BFGS: 9 14:22:45 -182.465332 0.124875 BFGS: 10 14:22:45 -182.469910 0.116669 BFGS: 11 14:22:45 -182.474816 0.127268 BFGS: 12 14:22:45 -182.481197 0.108045 BFGS: 13 14:22:45 -182.487293 0.080583 BFGS: 14 14:22:45 -182.490479 0.053462 BFGS: 15 14:22:45 -182.491449 0.030025 BFGS: 16 14:22:45 -182.491842 0.028648 BFGS: 17 14:22:45 -182.492144 0.028522 BFGS: 18 14:22:45 -182.492313 0.028339 BFGS: 19 14:22:45 -182.492395 0.028091 BFGS: 20 14:22:45 -182.492488 0.027622 BFGS: 21 14:22:45 -182.492701 0.027486 BFGS: 22 14:22:45 -182.493156 0.032045 BFGS: 23 14:22:45 -182.493950 0.039924 BFGS: 24 14:22:45 -182.494794 0.032026 BFGS: 25 14:22:46 -182.495200 0.012835 BFGS: 26 14:22:46 -182.495268 0.001883 BFGS: 27 14:22:46 -182.495271 0.000112 BFGS: 28 14:22:46 -182.495271 0.000037 BFGS: 29 14:22:46 -182.495271 0.000012 BFGS: 30 14:22:46 -182.495271 0.000003 BFGS: 31 14:22:46 -182.495271 0.000000 BFGS: 32 14:22:46 -182.495271 0.000000 BFGS: 33 14:22:46 -182.495271 0.000000 Minimization converged after 33 steps. Maximum force component: 1.8015476520461077e-09 eV/Angstrom Maximum stress component: 4.2961765998643254e-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 3.69149229e-36] [9.99999997e-01 7.58967761e-01 3.24162555e-36] [2.41032239e-01 2.41032245e-01 0.00000000e+00] [2.41032239e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41032245e-01 0.00000000e+00] [7.58967755e-01 7.58967761e-01 5.43456638e-36] [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([[10.186962905978456, 3.498987234042439e-18, -9.24397440394402e-38], [-5.093481452989228, 8.82216866398709, -5.6708232864119235e-37], [2.2989150548601662e-36, 3.450812687464015e-36, 10.27702923213808]]) forces = [[ 4.68248482e-47 7.02869730e-47 2.09324974e-10] [ 1.00451210e-30 -5.79955330e-31 2.09324974e-10] [ 8.78948085e-31 -2.17483249e-31 -2.09324974e-10] [ 1.25564012e-31 -7.24944162e-32 -2.09324974e-10] [ 1.80154765e-09 6.18645154e-28 -1.63478168e-47] [-9.00773826e-10 1.56018603e-09 -1.00287578e-46] [-9.00773826e-10 -1.56018603e-09 1.16635395e-46] [-1.80154765e-09 -6.18645154e-28 1.63478168e-47] [ 9.00773826e-10 -1.56018603e-09 1.00287578e-46] [ 9.00773826e-10 1.56018603e-09 -1.16635395e-46] [ 1.81081976e-28 2.35484910e-11 -1.63705115e-48] [-2.03935914e-11 -1.17742455e-11 1.00358351e-48] [ 2.03935914e-11 -1.17742455e-11 6.33467634e-49] [-1.81081976e-28 -2.35484910e-11 1.63705115e-48] [ 2.03935914e-11 1.17742455e-11 -1.00358351e-48] [-2.03935914e-11 1.17742455e-11 -6.33467634e-49] [ 2.21549212e-10 7.62420427e-29 -2.43689402e-10] [-1.10774606e-10 1.91867246e-10 -2.43689402e-10] [-1.10774606e-10 -1.91867246e-10 -2.43689402e-10] [-2.21549212e-10 -7.60970538e-29 -2.43689402e-10] [ 1.10774606e-10 -1.91867246e-10 -2.43689402e-10] [ 1.10774606e-10 1.91867246e-10 -2.43689402e-10] [-1.10774606e-10 1.91867246e-10 2.43689402e-10] [ 2.21549212e-10 7.55170985e-29 2.43689402e-10] [-1.10774606e-10 -1.91867246e-10 2.43689402e-10] [ 1.10774606e-10 -1.91867246e-10 2.43689402e-10] [-2.21549212e-10 -7.75469422e-29 2.43689402e-10] [ 1.10774606e-10 1.91867246e-10 2.43689402e-10] [-6.43724118e-26 -7.38948068e-10 7.05600393e-11] [ 6.39947799e-10 3.69474034e-10 7.05600393e-11] [-6.39947799e-10 3.69474034e-10 7.05600393e-11] [-1.45929299e-27 7.38948068e-10 7.05600393e-11] [-6.39947799e-10 -3.69474034e-10 7.05600393e-11] [ 6.39947799e-10 -3.69474034e-10 7.05600393e-11] [-6.39947799e-10 -3.69474034e-10 -7.05600393e-11] [-5.31580813e-26 7.38948068e-10 -7.05600393e-11] [ 6.39947799e-10 -3.69474034e-10 -7.05600393e-11] [ 6.39947799e-10 3.69474034e-10 -7.05600393e-11] [ 5.31580813e-26 -7.38948068e-10 -7.05600393e-11] [-6.39947799e-10 3.69474034e-10 -7.05600393e-11]] stress = [-1.32888612e-11 -1.32888612e-11 -4.29617660e-11 -3.62531914e-34 -6.27923694e-34 1.53820783e-27] energy per atom = -4.562381784663292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0