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 16:04:41 -524.578380 1.276551 BFGS: 1 16:04:42 -526.413291 0.836553 BFGS: 2 16:04:43 -528.057842 0.312015 BFGS: 3 16:04:44 -528.227203 0.201872 BFGS: 4 16:04:45 -528.274792 0.129456 BFGS: 5 16:04:46 -528.286487 0.113025 BFGS: 6 16:04:47 -528.329380 0.104890 BFGS: 7 16:04:48 -528.361300 0.088548 BFGS: 8 16:04:49 -528.374070 0.086477 BFGS: 9 16:04:50 -528.376142 0.091956 BFGS: 10 16:04:51 -528.376768 0.093295 BFGS: 11 16:04:52 -528.378408 0.094841 BFGS: 12 16:04:53 -528.381620 0.094798 BFGS: 13 16:04:54 -528.389632 0.089964 BFGS: 14 16:04:55 -528.397914 0.082345 BFGS: 15 16:04:55 -528.406751 0.077520 BFGS: 16 16:04:57 -528.415733 0.073577 BFGS: 17 16:04:58 -528.424047 0.063620 BFGS: 18 16:04:59 -528.430955 0.049400 BFGS: 19 16:05:00 -528.435967 0.031970 BFGS: 20 16:05:01 -528.438596 0.011423 BFGS: 21 16:05:02 -528.438862 0.001536 BFGS: 22 16:05:03 -528.438867 0.000655 BFGS: 23 16:05:04 -528.438869 0.000013 BFGS: 24 16:05:05 -528.438869 0.000001 BFGS: 25 16:05:06 -528.438869 0.000000 BFGS: 26 16:05:07 -528.438869 0.000000 Minimization converged after 26 steps. Maximum force component: 6.60099193549837e-09 eV/Angstrom Maximum stress component: 1.317406355562921e-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 = [[1.92592994e-34 0.00000000e+00 2.12917026e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.68555108e-34] [5.00000000e-01 2.05729488e-33 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([[14.791118834787012, 4.851716546649545e-33, 7.334917906745877e-32], [-9.970736091633003e-33, 14.791118834787012, -4.1729000431080134e-19], [-3.318048847979745e-32, -4.1729000431073177e-19, 14.791118834787012]]) forces = [[-2.01305721e-31 -1.31038630e-31 2.35489712e-31] [ 1.97507500e-31 2.12700385e-31 1.91335391e-31] [ 3.10267191e-31 -1.13946635e-31 1.04451082e-31] [ 5.08961635e-31 -7.82433558e-31 1.51928846e-32] [-3.19050577e-31 -7.59644231e-32 -3.03857693e-32] [ 2.73471923e-31 1.06350192e-31 -1.21543077e-31] [-7.59644231e-32 -3.64629231e-31 -1.21543077e-31] [ 4.55786539e-32 -3.03857693e-31 -3.95015000e-31] [ 4.04287321e-09 4.04287321e-09 4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 -4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 -4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [-4.04287321e-09 4.04287321e-09 4.04287321e-09] [-4.04287321e-09 4.04287321e-09 4.04287321e-09] [ 4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.04287321e-09 4.04287321e-09 4.04287321e-09] [-4.04287321e-09 -4.04287321e-09 -4.04287321e-09] [ 4.12343082e-09 4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 6.60099194e-09] [-6.60099194e-09 4.12343082e-09 4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 6.60099194e-09] [-4.12343082e-09 -4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 -6.60099194e-09] [ 4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 4.12343082e-09] [-4.12343082e-09 6.60099194e-09 -4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 4.12343082e-09] [-6.60099194e-09 4.12343082e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 -6.60099194e-09] [ 6.60099194e-09 4.12343082e-09 4.12343082e-09] [-6.60099194e-09 4.12343082e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 6.60099194e-09] [-4.12343082e-09 6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 6.60099194e-09] [-6.60099194e-09 4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 6.60099194e-09] [-4.12343082e-09 -4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [ 4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 6.60099194e-09 -4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 4.12343082e-09] [-6.60099194e-09 4.12343082e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-6.60099194e-09 4.12343082e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 -4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 4.12343082e-09 6.60099194e-09] [-4.12343082e-09 6.60099194e-09 4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 -4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 -6.60099194e-09] [ 4.12343082e-09 -4.12343082e-09 6.60099194e-09] [-6.60099194e-09 4.12343082e-09 4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 6.60099194e-09 -4.12343082e-09] [-4.12343082e-09 -4.12343082e-09 6.60099194e-09] [-4.12343082e-09 4.12343082e-09 -6.60099194e-09] [-4.12343082e-09 -6.60099194e-09 4.12343082e-09] [-4.12343082e-09 6.60099194e-09 -4.12343082e-09] [ 6.60099194e-09 4.12343082e-09 4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [-4.12343082e-09 4.12343082e-09 -6.60099194e-09] [ 6.60099194e-09 4.12343082e-09 4.12343082e-09] [-4.12343082e-09 -6.60099194e-09 4.12343082e-09] [ 4.12343082e-09 -4.12343082e-09 6.60099194e-09] [ 4.12343082e-09 6.60099194e-09 -4.12343082e-09] [-6.60099194e-09 -4.12343082e-09 -4.12343082e-09] [ 4.12343082e-09 4.12343082e-09 -6.60099194e-09] [-6.60099194e-09 4.12343082e-09 4.12343082e-09] [ 4.12343082e-09 -6.60099194e-09 4.12343082e-09] [-4.12343082e-09 -4.12343082e-09 6.60099194e-09] [-4.12343082e-09 6.60099194e-09 -4.12343082e-09] [ 6.60099194e-09 -4.12343082e-09 -4.12343082e-09]] stress = [-1.31740636e-10 -1.31740636e-10 -1.31740636e-10 -2.80176954e-27 -6.00962165e-34 -7.02374172e-51] energy per atom = -3.8855799206537647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0