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: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== 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 17:28:53 -524.578380 1.276551 BFGS: 1 17:28:54 -526.413291 0.836553 BFGS: 2 17:28:54 -528.057842 0.312015 BFGS: 3 17:28:54 -528.227203 0.201872 BFGS: 4 17:28:54 -528.274792 0.129456 BFGS: 5 17:28:54 -528.286487 0.113025 BFGS: 6 17:28:54 -528.329380 0.104890 BFGS: 7 17:28:54 -528.361300 0.088548 BFGS: 8 17:28:54 -528.374070 0.086477 BFGS: 9 17:28:54 -528.376142 0.091956 BFGS: 10 17:28:55 -528.376768 0.093295 BFGS: 11 17:28:55 -528.378408 0.094841 BFGS: 12 17:28:55 -528.381620 0.094798 BFGS: 13 17:28:55 -528.389632 0.089964 BFGS: 14 17:28:55 -528.397914 0.082345 BFGS: 15 17:28:55 -528.406751 0.077520 BFGS: 16 17:28:55 -528.415733 0.073577 BFGS: 17 17:28:55 -528.424047 0.063620 BFGS: 18 17:28:55 -528.430955 0.049400 BFGS: 19 17:28:55 -528.435967 0.031970 BFGS: 20 17:28:56 -528.438596 0.011423 BFGS: 21 17:28:56 -528.438862 0.001536 BFGS: 22 17:28:56 -528.438867 0.000655 BFGS: 23 17:28:56 -528.438869 0.000013 BFGS: 24 17:28:56 -528.438869 0.000001 BFGS: 25 17:28:56 -528.438869 0.000000 BFGS: 26 17:28:56 -528.438869 0.000000 Minimization converged after 26 steps. Maximum force component: 6.601048250621836e-09 eV/Angstrom Maximum stress component: 1.3174096115766792e-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 = [[9.95066429e-33 0.00000000e+00 0.00000000e+00] [4.49367980e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.02083493e-32 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([[14.791118834787065, 4.8258925622740346e-33, -3.710341867597289e-33], [-3.3104626521681373e-32, 14.791118834787065, 1.0152965594572151e-18], [1.7095671418603965e-33, 1.0152965594572078e-18, 14.791118834787065]]) forces = [[ 1.97507500e-31 2.27893269e-32 1.56431204e-51] [-1.21543077e-31 -1.04287469e-51 -1.51928846e-32] [ 1.21543077e-31 -1.51928846e-31 -6.07715385e-32] [-6.07715385e-32 -9.11573078e-32 6.45697597e-32] [ 2.46884375e-32 3.03857693e-32 3.03857693e-32] [-6.07715385e-32 3.03857693e-32 -6.07715385e-32] [-1.05360210e-65 -6.25724815e-51 -9.11573078e-32] [-8.35608654e-32 -6.07715385e-32 -1.44332404e-31] [ 4.04289746e-09 4.04289746e-09 4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 -4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 -4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [-4.04289746e-09 4.04289746e-09 4.04289746e-09] [-4.04289746e-09 4.04289746e-09 4.04289746e-09] [ 4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.04289746e-09 4.04289746e-09 4.04289746e-09] [-4.04289746e-09 -4.04289746e-09 -4.04289746e-09] [ 4.12347015e-09 4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 6.60104825e-09] [-6.60104825e-09 4.12347015e-09 4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 6.60104825e-09] [-4.12347015e-09 -4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 -6.60104825e-09] [ 4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 4.12347015e-09] [-4.12347015e-09 6.60104825e-09 -4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 4.12347015e-09] [-6.60104825e-09 4.12347015e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 -6.60104825e-09] [ 6.60104825e-09 4.12347015e-09 4.12347015e-09] [-6.60104825e-09 4.12347015e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 6.60104825e-09] [-4.12347015e-09 6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 6.60104825e-09] [-6.60104825e-09 4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 6.60104825e-09] [-4.12347015e-09 -4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [ 4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 6.60104825e-09 -4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 4.12347015e-09] [-6.60104825e-09 4.12347015e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-6.60104825e-09 4.12347015e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 -4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 4.12347015e-09 6.60104825e-09] [-4.12347015e-09 6.60104825e-09 4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 -4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 -6.60104825e-09] [ 4.12347015e-09 -4.12347015e-09 6.60104825e-09] [-6.60104825e-09 4.12347015e-09 4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 6.60104825e-09 -4.12347015e-09] [-4.12347015e-09 -4.12347015e-09 6.60104825e-09] [-4.12347015e-09 4.12347015e-09 -6.60104825e-09] [-4.12347015e-09 -6.60104825e-09 4.12347015e-09] [-4.12347015e-09 6.60104825e-09 -4.12347015e-09] [ 6.60104825e-09 4.12347015e-09 4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [-4.12347015e-09 4.12347015e-09 -6.60104825e-09] [ 6.60104825e-09 4.12347015e-09 4.12347015e-09] [-4.12347015e-09 -6.60104825e-09 4.12347015e-09] [ 4.12347015e-09 -4.12347015e-09 6.60104825e-09] [ 4.12347015e-09 6.60104825e-09 -4.12347015e-09] [-6.60104825e-09 -4.12347015e-09 -4.12347015e-09] [ 4.12347015e-09 4.12347015e-09 -6.60104825e-09] [-6.60104825e-09 4.12347015e-09 4.12347015e-09] [ 4.12347015e-09 -6.60104825e-09 4.12347015e-09] [-4.12347015e-09 -4.12347015e-09 6.60104825e-09] [-4.12347015e-09 6.60104825e-09 -4.12347015e-09] [ 6.60104825e-09 -4.12347015e-09 -4.12347015e-09]] stress = [-1.31740961e-10 -1.31740961e-10 -1.31740961e-10 -1.08660786e-29 3.75601353e-35 1.49939779e-52] energy per atom = -3.885579920653756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0