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 15:21:12 -524.578380 1.276551 BFGS: 1 15:21:12 -526.413291 0.836553 BFGS: 2 15:21:13 -528.057842 0.312015 BFGS: 3 15:21:18 -528.227203 0.201872 BFGS: 4 15:21:20 -528.274792 0.129456 BFGS: 5 15:21:23 -528.286487 0.113025 BFGS: 6 15:21:26 -528.329380 0.104890 BFGS: 7 15:21:30 -528.361300 0.088548 BFGS: 8 15:21:33 -528.374070 0.086477 BFGS: 9 15:21:36 -528.376142 0.091956 BFGS: 10 15:21:38 -528.376768 0.093295 BFGS: 11 15:21:40 -528.378408 0.094841 BFGS: 12 15:21:43 -528.381620 0.094798 BFGS: 13 15:21:45 -528.389632 0.089964 BFGS: 14 15:21:48 -528.397914 0.082345 BFGS: 15 15:21:52 -528.406751 0.077520 BFGS: 16 15:21:56 -528.415733 0.073577 BFGS: 17 15:21:58 -528.424047 0.063620 BFGS: 18 15:22:01 -528.430955 0.049400 BFGS: 19 15:22:04 -528.435967 0.031970 BFGS: 20 15:22:06 -528.438596 0.011423 BFGS: 21 15:22:09 -528.438862 0.001536 BFGS: 22 15:22:11 -528.438867 0.000655 BFGS: 23 15:22:14 -528.438869 0.000013 BFGS: 24 15:22:16 -528.438869 0.000001 BFGS: 25 15:22:19 -528.438869 0.000000 BFGS: 26 15:22:20 -528.438869 0.000000 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