element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:14:54 -524.578380 1.2766 BFGS: 1 18:14:54 -526.413291 0.8366 BFGS: 2 18:14:54 -528.057842 0.3120 BFGS: 3 18:14:54 -528.227203 0.2019 BFGS: 4 18:14:55 -528.274792 0.1295 BFGS: 5 18:14:55 -528.286487 0.1130 BFGS: 6 18:14:56 -528.329380 0.1049 BFGS: 7 18:14:57 -528.361300 0.0885 BFGS: 8 18:14:59 -528.374070 0.0865 BFGS: 9 18:15:01 -528.376142 0.0920 BFGS: 10 18:15:02 -528.376768 0.0933 BFGS: 11 18:15:03 -528.378408 0.0948 BFGS: 12 18:15:04 -528.381620 0.0948 BFGS: 13 18:15:06 -528.389632 0.0900 BFGS: 14 18:15:08 -528.397914 0.0823 BFGS: 15 18:15:09 -528.406751 0.0775 BFGS: 16 18:15:10 -528.415733 0.0736 BFGS: 17 18:15:11 -528.424047 0.0636 BFGS: 18 18:15:13 -528.430955 0.0494 BFGS: 19 18:15:14 -528.435967 0.0320 BFGS: 20 18:15:15 -528.438596 0.0114 BFGS: 21 18:15:16 -528.438862 0.0015 BFGS: 22 18:15:17 -528.438867 0.0007 BFGS: 23 18:15:18 -528.438869 0.0000 BFGS: 24 18:15:19 -528.438869 0.0000 BFGS: 25 18:15:21 -528.438869 0.0000 BFGS: 26 18:15:21 -528.438869 0.0000 Minimization converged after 26 steps. Maximum force component: 6.601034390296843e-09 eV/Angstrom Maximum stress component: 1.3174069303520523e-10 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', '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 = [[0.00000000e+00 3.33825459e-33 0.00000000e+00] [5.26402044e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.57552330e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [8.91232868e-01 8.91232868e-01 8.91232868e-01] [1.08767132e-01 6.08767132e-01 3.91232868e-01] [6.08767132e-01 3.91232868e-01 1.08767132e-01] [3.91232868e-01 1.08767132e-01 6.08767132e-01] [6.41232868e-01 1.41232868e-01 8.58767132e-01] [3.58767132e-01 3.58767132e-01 3.58767132e-01] [1.41232868e-01 8.58767132e-01 6.41232868e-01] [8.58767132e-01 6.41232868e-01 1.41232868e-01] [1.41232868e-01 6.41232868e-01 8.58767132e-01] [6.41232868e-01 8.58767132e-01 1.41232868e-01] [8.58767132e-01 1.41232868e-01 6.41232868e-01] [6.08767132e-01 1.08767132e-01 3.91232868e-01] [1.08767132e-01 3.91232868e-01 6.08767132e-01] [3.91232868e-01 6.08767132e-01 1.08767132e-01] [8.91232868e-01 3.91232868e-01 3.91232868e-01] [1.08767132e-01 1.08767132e-01 8.91232868e-01] [6.08767132e-01 8.91232868e-01 6.08767132e-01] [6.41232868e-01 6.41232868e-01 3.58767132e-01] [3.58767132e-01 8.58767132e-01 8.58767132e-01] [1.41232868e-01 3.58767132e-01 1.41232868e-01] [1.41232868e-01 1.41232868e-01 3.58767132e-01] [6.41232868e-01 3.58767132e-01 6.41232868e-01] [6.08767132e-01 6.08767132e-01 8.91232868e-01] [1.08767132e-01 8.91232868e-01 1.08767132e-01] [3.91232868e-01 8.91232868e-01 3.91232868e-01] [8.91232868e-01 1.08767132e-01 1.08767132e-01] [8.58767132e-01 3.58767132e-01 8.58767132e-01] [3.58767132e-01 6.41232868e-01 6.41232868e-01] [3.58767132e-01 1.41232868e-01 1.41232868e-01] [8.91232868e-01 6.08767132e-01 6.08767132e-01] [3.91232868e-01 3.91232868e-01 8.91232868e-01] [8.58767132e-01 8.58767132e-01 3.58767132e-01] [4.41777663e-01 4.41777663e-01 2.57393801e-01] [5.58222337e-01 5.82223366e-02 7.57393801e-01] [5.82223366e-02 9.41777663e-01 7.42606199e-01] [9.41777663e-01 5.58222337e-01 2.42606199e-01] [2.57393801e-01 4.41777663e-01 4.41777663e-01] [7.57393801e-01 5.58222337e-01 5.82223366e-02] [7.42606199e-01 5.82223366e-02 9.41777663e-01] [2.42606199e-01 9.41777663e-01 5.58222337e-01] [4.41777663e-01 2.57393801e-01 4.41777663e-01] [5.82223366e-02 7.57393801e-01 5.58222337e-01] [9.41777663e-01 7.42606199e-01 5.82223366e-02] [5.58222337e-01 2.42606199e-01 9.41777663e-01] [1.91777663e-01 6.91777663e-01 4.92606199e-01] [8.08222337e-01 8.08222337e-01 9.92606199e-01] [6.91777663e-01 3.08222337e-01 7.39380091e-03] [3.08222337e-01 1.91777663e-01 5.07393801e-01] [1.91777663e-01 5.07393801e-01 3.08222337e-01] [3.08222337e-01 7.39380091e-03 6.91777663e-01] [8.08222337e-01 9.92606199e-01 8.08222337e-01] [6.91777663e-01 4.92606199e-01 1.91777663e-01] [7.39380091e-03 6.91777663e-01 3.08222337e-01] [5.07393801e-01 3.08222337e-01 1.91777663e-01] [4.92606199e-01 1.91777663e-01 6.91777663e-01] [9.92606199e-01 8.08222337e-01 8.08222337e-01] [6.91777663e-01 1.91777663e-01 4.92606199e-01] [1.91777663e-01 3.08222337e-01 5.07393801e-01] [3.08222337e-01 6.91777663e-01 7.39380091e-03] [4.92606199e-01 6.91777663e-01 1.91777663e-01] [5.07393801e-01 1.91777663e-01 3.08222337e-01] [7.39380091e-03 3.08222337e-01 6.91777663e-01] [1.91777663e-01 4.92606199e-01 6.91777663e-01] [3.08222337e-01 5.07393801e-01 1.91777663e-01] [6.91777663e-01 7.39380091e-03 3.08222337e-01] [5.82223366e-02 5.58222337e-01 7.57393801e-01] [5.58222337e-01 9.41777663e-01 2.42606199e-01] [9.41777663e-01 5.82223366e-02 7.42606199e-01] [5.82223366e-02 7.42606199e-01 9.41777663e-01] [9.41777663e-01 2.42606199e-01 5.58222337e-01] [5.58222337e-01 7.57393801e-01 5.82223366e-02] [2.42606199e-01 5.58222337e-01 9.41777663e-01] [7.42606199e-01 9.41777663e-01 5.82223366e-02] [7.57393801e-01 5.82223366e-02 5.58222337e-01] [4.41777663e-01 9.41777663e-01 7.57393801e-01] [5.58222337e-01 5.58222337e-01 2.57393801e-01] [5.82223366e-02 4.41777663e-01 2.42606199e-01] [2.57393801e-01 9.41777663e-01 9.41777663e-01] [7.42606199e-01 5.58222337e-01 4.41777663e-01] [2.42606199e-01 4.41777663e-01 5.82223366e-02] [4.41777663e-01 7.57393801e-01 9.41777663e-01] [5.82223366e-02 2.57393801e-01 5.82223366e-02] [5.58222337e-01 7.42606199e-01 4.41777663e-01] [1.91777663e-01 1.91777663e-01 9.92606199e-01] [8.08222337e-01 3.08222337e-01 4.92606199e-01] [6.91777663e-01 8.08222337e-01 5.07393801e-01] [1.91777663e-01 7.39380091e-03 8.08222337e-01] [8.08222337e-01 4.92606199e-01 3.08222337e-01] [6.91777663e-01 9.92606199e-01 6.91777663e-01] [7.39380091e-03 1.91777663e-01 8.08222337e-01] [5.07393801e-01 8.08222337e-01 6.91777663e-01] [9.92606199e-01 3.08222337e-01 3.08222337e-01] [6.91777663e-01 6.91777663e-01 9.92606199e-01] [1.91777663e-01 8.08222337e-01 7.39380091e-03] [5.07393801e-01 6.91777663e-01 8.08222337e-01] [7.39380091e-03 8.08222337e-01 1.91777663e-01] [1.91777663e-01 9.92606199e-01 1.91777663e-01] [6.91777663e-01 5.07393801e-01 8.08222337e-01] [5.82223366e-02 5.82223366e-02 2.57393801e-01] [5.58222337e-01 4.41777663e-01 7.42606199e-01] [5.82223366e-02 2.42606199e-01 4.41777663e-01] [5.58222337e-01 2.57393801e-01 5.58222337e-01] [2.42606199e-01 5.82223366e-02 4.41777663e-01] [7.42606199e-01 4.41777663e-01 5.58222337e-01] [9.41777663e-01 4.41777663e-01 7.57393801e-01] [4.41777663e-01 5.58222337e-01 7.42606199e-01] [7.57393801e-01 4.41777663e-01 9.41777663e-01] [2.57393801e-01 5.58222337e-01 5.58222337e-01] [9.41777663e-01 2.57393801e-01 9.41777663e-01] [4.41777663e-01 7.42606199e-01 5.58222337e-01] [3.08222337e-01 8.08222337e-01 4.92606199e-01] [8.08222337e-01 1.91777663e-01 7.39380091e-03] [8.08222337e-01 7.39380091e-03 1.91777663e-01] [3.08222337e-01 9.92606199e-01 3.08222337e-01] [9.92606199e-01 1.91777663e-01 1.91777663e-01] [4.92606199e-01 8.08222337e-01 3.08222337e-01] [8.08222337e-01 6.91777663e-01 5.07393801e-01] [9.92606199e-01 6.91777663e-01 6.91777663e-01] [8.08222337e-01 5.07393801e-01 6.91777663e-01] [4.41777663e-01 5.82223366e-02 2.42606199e-01] [4.41777663e-01 2.42606199e-01 5.82223366e-02] [2.57393801e-01 5.82223366e-02 5.82223366e-02] [9.41777663e-01 9.41777663e-01 2.57393801e-01] [7.57393801e-01 9.41777663e-01 4.41777663e-01] [9.41777663e-01 7.57393801e-01 4.41777663e-01] [3.08222337e-01 3.08222337e-01 9.92606199e-01] [3.08222337e-01 4.92606199e-01 8.08222337e-01] [4.92606199e-01 3.08222337e-01 8.08222337e-01]] cellpar = Cell([[14.791118834787014, 4.391476442694407e-33, -2.495873591888144e-32], [9.190987600074563e-33, 14.791118834787014, 8.1176966541399445e-19], [-2.198631037795654e-34, 8.117696654140047e-19, 14.791118834787014]]) forces = [[-4.55786539e-32 5.16558077e-31 3.03857693e-32] [-1.29458925e-64 -2.12700385e-31 -1.82314616e-31] [ 3.03857693e-32 5.46943847e-31 3.03857693e-32] [ 9.11573078e-32 1.82314616e-31 -3.49436346e-31] [ 8.35608654e-32 3.79822116e-32 9.11573078e-32] [ 6.07715385e-32 -1.08396531e-50 -1.97507500e-31] [ 1.51928846e-31 1.06350192e-31 -2.12700385e-31] [-3.79822116e-32 4.25400770e-31 -3.03857693e-31] [ 4.04288857e-09 4.04288857e-09 4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 -4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 -4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [-4.04288857e-09 4.04288857e-09 4.04288857e-09] [-4.04288857e-09 4.04288857e-09 4.04288857e-09] [ 4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.04288857e-09 4.04288857e-09 4.04288857e-09] [-4.04288857e-09 -4.04288857e-09 -4.04288857e-09] [ 4.12346656e-09 4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 6.60103439e-09] [-6.60103439e-09 4.12346656e-09 4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 6.60103439e-09] [-4.12346656e-09 -4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 -6.60103439e-09] [ 4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 4.12346656e-09] [-4.12346656e-09 6.60103439e-09 -4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 4.12346656e-09] [-6.60103439e-09 4.12346656e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 -6.60103439e-09] [ 6.60103439e-09 4.12346656e-09 4.12346656e-09] [-6.60103439e-09 4.12346656e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 6.60103439e-09] [-4.12346656e-09 6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 6.60103439e-09] [-6.60103439e-09 4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 6.60103439e-09] [-4.12346656e-09 -4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [ 4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 6.60103439e-09 -4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 4.12346656e-09] [-6.60103439e-09 4.12346656e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-6.60103439e-09 4.12346656e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 -4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 4.12346656e-09 6.60103439e-09] [-4.12346656e-09 6.60103439e-09 4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 -4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 -6.60103439e-09] [ 4.12346656e-09 -4.12346656e-09 6.60103439e-09] [-6.60103439e-09 4.12346656e-09 4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 6.60103439e-09 -4.12346656e-09] [-4.12346656e-09 -4.12346656e-09 6.60103439e-09] [-4.12346656e-09 4.12346656e-09 -6.60103439e-09] [-4.12346656e-09 -6.60103439e-09 4.12346656e-09] [-4.12346656e-09 6.60103439e-09 -4.12346656e-09] [ 6.60103439e-09 4.12346656e-09 4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [-4.12346656e-09 4.12346656e-09 -6.60103439e-09] [ 6.60103439e-09 4.12346656e-09 4.12346656e-09] [-4.12346656e-09 -6.60103439e-09 4.12346656e-09] [ 4.12346656e-09 -4.12346656e-09 6.60103439e-09] [ 4.12346656e-09 6.60103439e-09 -4.12346656e-09] [-6.60103439e-09 -4.12346656e-09 -4.12346656e-09] [ 4.12346656e-09 4.12346656e-09 -6.60103439e-09] [-6.60103439e-09 4.12346656e-09 4.12346656e-09] [ 4.12346656e-09 -6.60103439e-09 4.12346656e-09] [-4.12346656e-09 -4.12346656e-09 6.60103439e-09] [-4.12346656e-09 6.60103439e-09 -4.12346656e-09] [ 6.60103439e-09 -4.12346656e-09 -4.12346656e-09]] stress = [-1.31740693e-10 -1.31740693e-10 -1.31740693e-10 6.45979841e-28 6.00962165e-34 -2.83870928e-50] energy per atom = -3.885579920653759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0