element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:31:14 -367.629654 0.305344 BFGS: 1 16:31:14 -367.699494 0.204755 BFGS: 2 16:31:14 -367.769546 0.204259 BFGS: 3 16:31:14 -367.791455 0.202811 BFGS: 4 16:31:14 -367.865551 0.195786 BFGS: 5 16:31:15 -367.908114 0.191182 BFGS: 6 16:31:15 -367.949303 0.186684 BFGS: 7 16:31:15 -367.977479 0.183689 BFGS: 8 16:31:15 -368.010061 0.186567 BFGS: 9 16:31:15 -368.042759 0.175907 BFGS: 10 16:31:15 -368.065649 0.172112 BFGS: 11 16:31:16 -368.076068 0.168995 BFGS: 12 16:31:16 -368.081647 0.165567 BFGS: 13 16:31:16 -368.086222 0.160781 BFGS: 14 16:31:16 -368.092512 0.152112 BFGS: 15 16:31:17 -368.103300 0.177379 BFGS: 16 16:31:17 -368.117022 0.222928 BFGS: 17 16:31:18 -368.131443 0.235566 BFGS: 18 16:31:18 -368.146068 0.223352 BFGS: 19 16:31:19 -368.159786 0.189832 BFGS: 20 16:31:20 -368.171136 0.135584 BFGS: 21 16:31:21 -368.178138 0.056199 BFGS: 22 16:31:21 -368.179146 0.013248 BFGS: 23 16:31:21 -368.179279 0.004480 BFGS: 24 16:31:22 -368.179312 0.000964 BFGS: 25 16:31:22 -368.179313 0.000557 BFGS: 26 16:31:23 -368.179314 0.000371 BFGS: 27 16:31:24 -368.179314 0.000180 BFGS: 28 16:31:25 -368.179314 0.000049 BFGS: 29 16:31:25 -368.179314 0.000011 BFGS: 30 16:31:26 -368.179314 0.000002 BFGS: 31 16:31:26 -368.179314 0.000000 BFGS: 32 16:31:27 -368.179314 0.000000 BFGS: 33 16:31:27 -368.179314 0.000000 Minimization converged after 33 steps. Maximum force component: 1.1370603949141986e-09 eV/Angstrom Maximum stress component: 2.2386960164063267e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.13962710e-34 5.13581319e-34 5.13581319e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08178809e-01 1.08178809e-01 1.08178809e-01] [8.91821191e-01 8.91821191e-01 1.08178809e-01] [8.91821191e-01 1.08178809e-01 8.91821191e-01] [1.08178809e-01 8.91821191e-01 8.91821191e-01] [6.08178809e-01 6.08178809e-01 6.08178809e-01] [3.91821191e-01 3.91821191e-01 6.08178809e-01] [3.91821191e-01 6.08178809e-01 3.91821191e-01] [6.08178809e-01 3.91821191e-01 3.91821191e-01] [6.77799651e-02 6.77799651e-02 2.89667541e-01] [9.32220035e-01 9.32220035e-01 2.89667541e-01] [9.32220035e-01 6.77799651e-02 7.10332459e-01] [6.77799651e-02 9.32220035e-01 7.10332459e-01] [2.89667541e-01 6.77799651e-02 6.77799651e-02] [2.89667541e-01 9.32220035e-01 9.32220035e-01] [7.10332459e-01 9.32220035e-01 6.77799651e-02] [7.10332459e-01 6.77799651e-02 9.32220035e-01] [6.77799651e-02 2.89667541e-01 6.77799651e-02] [9.32220035e-01 2.89667541e-01 9.32220035e-01] [6.77799651e-02 7.10332459e-01 9.32220035e-01] [9.32220035e-01 7.10332459e-01 6.77799651e-02] [5.67779965e-01 5.67779965e-01 7.89667541e-01] [4.32220035e-01 4.32220035e-01 7.89667541e-01] [4.32220035e-01 5.67779965e-01 2.10332459e-01] [5.67779965e-01 4.32220035e-01 2.10332459e-01] [7.89667541e-01 5.67779965e-01 5.67779965e-01] [7.89667541e-01 4.32220035e-01 4.32220035e-01] [2.10332459e-01 4.32220035e-01 5.67779965e-01] [2.10332459e-01 5.67779965e-01 4.32220035e-01] [5.67779965e-01 7.89667541e-01 5.67779965e-01] [4.32220035e-01 7.89667541e-01 4.32220035e-01] [5.67779965e-01 2.10332459e-01 4.32220035e-01] [4.32220035e-01 2.10332459e-01 5.67779965e-01] [5.16752610e-01 8.66982478e-01 7.34314664e-01] [4.83247390e-01 1.33017522e-01 7.34314664e-01] [4.83247390e-01 8.66982478e-01 2.65685336e-01] [5.16752610e-01 1.33017522e-01 2.65685336e-01] [7.34314664e-01 5.16752610e-01 8.66982478e-01] [7.34314664e-01 4.83247390e-01 1.33017522e-01] [2.65685336e-01 4.83247390e-01 8.66982478e-01] [2.65685336e-01 5.16752610e-01 1.33017522e-01] [8.66982478e-01 7.34314664e-01 5.16752610e-01] [1.33017522e-01 7.34314664e-01 4.83247390e-01] [8.66982478e-01 2.65685336e-01 4.83247390e-01] [1.33017522e-01 2.65685336e-01 5.16752610e-01] [8.66982478e-01 5.16752610e-01 7.34314664e-01] [1.33017522e-01 4.83247390e-01 7.34314664e-01] [8.66982478e-01 4.83247390e-01 2.65685336e-01] [1.33017522e-01 5.16752610e-01 2.65685336e-01] [5.16752610e-01 7.34314664e-01 8.66982478e-01] [4.83247390e-01 7.34314664e-01 1.33017522e-01] [4.83247390e-01 2.65685336e-01 8.66982478e-01] [5.16752610e-01 2.65685336e-01 1.33017522e-01] [7.34314664e-01 8.66982478e-01 5.16752610e-01] [7.34314664e-01 1.33017522e-01 4.83247390e-01] [2.65685336e-01 8.66982478e-01 4.83247390e-01] [2.65685336e-01 1.33017522e-01 5.16752610e-01] [1.67526101e-02 3.66982478e-01 2.34314664e-01] [9.83247390e-01 6.33017522e-01 2.34314664e-01] [9.83247390e-01 3.66982478e-01 7.65685336e-01] [1.67526101e-02 6.33017522e-01 7.65685336e-01] [2.34314664e-01 1.67526101e-02 3.66982478e-01] [2.34314664e-01 9.83247390e-01 6.33017522e-01] [7.65685336e-01 9.83247390e-01 3.66982478e-01] [7.65685336e-01 1.67526101e-02 6.33017522e-01] [3.66982478e-01 2.34314664e-01 1.67526101e-02] [6.33017522e-01 2.34314664e-01 9.83247390e-01] [3.66982478e-01 7.65685336e-01 9.83247390e-01] [6.33017522e-01 7.65685336e-01 1.67526101e-02] [3.66982478e-01 1.67526101e-02 2.34314664e-01] [6.33017522e-01 9.83247390e-01 2.34314664e-01] [3.66982478e-01 9.83247390e-01 7.65685336e-01] [6.33017522e-01 1.67526101e-02 7.65685336e-01] [1.67526101e-02 2.34314664e-01 3.66982478e-01] [9.83247390e-01 2.34314664e-01 6.33017522e-01] [9.83247390e-01 7.65685336e-01 3.66982478e-01] [1.67526101e-02 7.65685336e-01 6.33017522e-01] [2.34314664e-01 3.66982478e-01 1.67526101e-02] [2.34314664e-01 6.33017522e-01 9.83247390e-01] [7.65685336e-01 3.66982478e-01 9.83247390e-01] [7.65685336e-01 6.33017522e-01 1.67526101e-02]] cellpar = Cell([[12.393950661514117, 3.9900490208105363e-32, -1.019830448413415e-32], [-3.653830070508541e-33, 12.393950661514117, 1.1624629883326524e-17], [-2.187227789265069e-32, 1.1624629883326692e-17, 12.393950661514117]]) forces = [[ 5.09224122e-32 5.09224122e-32 5.09224122e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.94704484e-10 -6.94704484e-10 -6.94704484e-10] [ 6.94704484e-10 6.94704484e-10 -6.94704484e-10] [ 6.94704484e-10 -6.94704484e-10 6.94704484e-10] [-6.94704484e-10 6.94704484e-10 6.94704484e-10] [-6.94704484e-10 -6.94704484e-10 -6.94704484e-10] [ 6.94704484e-10 6.94704484e-10 -6.94704484e-10] [ 6.94704484e-10 -6.94704484e-10 6.94704484e-10] [-6.94704484e-10 6.94704484e-10 6.94704484e-10] [ 1.23650010e-10 1.23650010e-10 -5.07604756e-10] [-1.23650010e-10 -1.23650010e-10 -5.07604756e-10] [-1.23650010e-10 1.23650010e-10 5.07604756e-10] [ 1.23650010e-10 -1.23650010e-10 5.07604756e-10] [-5.07604756e-10 1.23650010e-10 1.23650010e-10] [-5.07604756e-10 -1.23650010e-10 -1.23650010e-10] [ 5.07604756e-10 -1.23650010e-10 1.23650010e-10] [ 5.07604756e-10 1.23650010e-10 -1.23650010e-10] [ 1.23650010e-10 -5.07604756e-10 1.23650010e-10] [-1.23650010e-10 -5.07604756e-10 -1.23650010e-10] [ 1.23650010e-10 5.07604756e-10 -1.23650010e-10] [-1.23650010e-10 5.07604756e-10 1.23650010e-10] [ 1.23650010e-10 1.23650010e-10 -5.07604756e-10] [-1.23650010e-10 -1.23650010e-10 -5.07604756e-10] [-1.23650010e-10 1.23650010e-10 5.07604756e-10] [ 1.23650010e-10 -1.23650010e-10 5.07604756e-10] [-5.07604756e-10 1.23650010e-10 1.23650010e-10] [-5.07604756e-10 -1.23650010e-10 -1.23650010e-10] [ 5.07604756e-10 -1.23650010e-10 1.23650010e-10] [ 5.07604756e-10 1.23650010e-10 -1.23650010e-10] [ 1.23650010e-10 -5.07604756e-10 1.23650010e-10] [-1.23650010e-10 -5.07604756e-10 -1.23650010e-10] [ 1.23650010e-10 5.07604756e-10 -1.23650010e-10] [-1.23650010e-10 5.07604756e-10 1.23650010e-10] [-3.30203480e-10 1.13706039e-09 7.86743178e-10] [ 3.30203480e-10 -1.13706039e-09 7.86743178e-10] [ 3.30203480e-10 1.13706039e-09 -7.86743178e-10] [-3.30203480e-10 -1.13706039e-09 -7.86743178e-10] [ 7.86743178e-10 -3.30203480e-10 1.13706039e-09] [ 7.86743178e-10 3.30203480e-10 -1.13706039e-09] [-7.86743178e-10 3.30203480e-10 1.13706039e-09] [-7.86743178e-10 -3.30203480e-10 -1.13706039e-09] [ 1.13706039e-09 7.86743178e-10 -3.30203480e-10] [-1.13706039e-09 7.86743178e-10 3.30203480e-10] [ 1.13706039e-09 -7.86743178e-10 3.30203480e-10] [-1.13706039e-09 -7.86743178e-10 -3.30203480e-10] [ 1.13706039e-09 -3.30203480e-10 7.86743178e-10] [-1.13706039e-09 3.30203480e-10 7.86743178e-10] [ 1.13706039e-09 3.30203480e-10 -7.86743178e-10] [-1.13706039e-09 -3.30203480e-10 -7.86743178e-10] [-3.30203480e-10 7.86743178e-10 1.13706039e-09] [ 3.30203480e-10 7.86743178e-10 -1.13706039e-09] [ 3.30203480e-10 -7.86743178e-10 1.13706039e-09] [-3.30203480e-10 -7.86743178e-10 -1.13706039e-09] [ 7.86743178e-10 1.13706039e-09 -3.30203480e-10] [ 7.86743178e-10 -1.13706039e-09 3.30203480e-10] [-7.86743178e-10 1.13706039e-09 3.30203480e-10] [-7.86743178e-10 -1.13706039e-09 -3.30203480e-10] [-3.30203480e-10 1.13706039e-09 7.86743178e-10] [ 3.30203480e-10 -1.13706039e-09 7.86743178e-10] [ 3.30203480e-10 1.13706039e-09 -7.86743178e-10] [-3.30203480e-10 -1.13706039e-09 -7.86743178e-10] [ 7.86743178e-10 -3.30203480e-10 1.13706039e-09] [ 7.86743178e-10 3.30203480e-10 -1.13706039e-09] [-7.86743178e-10 3.30203480e-10 1.13706039e-09] [-7.86743178e-10 -3.30203480e-10 -1.13706039e-09] [ 1.13706039e-09 7.86743178e-10 -3.30203480e-10] [-1.13706039e-09 7.86743178e-10 3.30203480e-10] [ 1.13706039e-09 -7.86743178e-10 3.30203480e-10] [-1.13706039e-09 -7.86743178e-10 -3.30203480e-10] [ 1.13706039e-09 -3.30203480e-10 7.86743178e-10] [-1.13706039e-09 3.30203480e-10 7.86743178e-10] [ 1.13706039e-09 3.30203480e-10 -7.86743178e-10] [-1.13706039e-09 -3.30203480e-10 -7.86743178e-10] [-3.30203480e-10 7.86743178e-10 1.13706039e-09] [ 3.30203480e-10 7.86743178e-10 -1.13706039e-09] [ 3.30203480e-10 -7.86743178e-10 1.13706039e-09] [-3.30203480e-10 -7.86743178e-10 -1.13706039e-09] [ 7.86743178e-10 1.13706039e-09 -3.30203480e-10] [ 7.86743178e-10 -1.13706039e-09 3.30203480e-10] [-7.86743178e-10 1.13706039e-09 3.30203480e-10] [-7.86743178e-10 -1.13706039e-09 -3.30203480e-10]] stress = [ 2.23869602e-11 2.23869602e-11 2.23869602e-11 8.68954674e-27 -9.25085565e-60 -2.05250197e-60] energy per atom = -4.4899916336726315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0