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 16:02:43 -524.578380 1.276551 BFGS: 1 16:02:44 -526.413291 0.836553 BFGS: 2 16:02:46 -528.057842 0.312015 BFGS: 3 16:02:47 -528.227203 0.201872 BFGS: 4 16:02:50 -528.274792 0.129456 BFGS: 5 16:02:52 -528.286487 0.113025 BFGS: 6 16:02:54 -528.329380 0.104890 BFGS: 7 16:02:55 -528.361300 0.088548 BFGS: 8 16:02:57 -528.374070 0.086477 BFGS: 9 16:02:59 -528.376142 0.091956 BFGS: 10 16:03:00 -528.376768 0.093295 BFGS: 11 16:03:01 -528.378408 0.094841 BFGS: 12 16:03:02 -528.381620 0.094798 BFGS: 13 16:03:03 -528.389632 0.089964 BFGS: 14 16:03:04 -528.397914 0.082345 BFGS: 15 16:03:05 -528.406751 0.077520 BFGS: 16 16:03:06 -528.415733 0.073577 BFGS: 17 16:03:07 -528.424047 0.063620 BFGS: 18 16:03:09 -528.430955 0.049400 BFGS: 19 16:03:10 -528.435967 0.031970 BFGS: 20 16:03:11 -528.438596 0.011423 BFGS: 21 16:03:12 -528.438862 0.001536 BFGS: 22 16:03:13 -528.438867 0.000655 BFGS: 23 16:03:14 -528.438869 0.000013 BFGS: 24 16:03:14 -528.438869 0.000001 BFGS: 25 16:03:15 -528.438869 0.000000 BFGS: 26 16:03:16 -528.438869 0.000000 Minimization converged after 26 steps. Maximum force component: 6.601025294446423e-09 eV/Angstrom Maximum stress component: 1.3174101147742934e-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 = [[3.91603886e-33 1.38666596e-32 1.36098044e-32] [4.87903820e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.82845964e-33] [5.00000000e-01 3.52946516e-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([[14.791118834787062, 2.4152477970054237e-33, -1.569261955843864e-34], [-1.2955015701076893e-34, 14.791118834787062, -1.5623576548866896e-19], [1.5694746686769328e-35, -1.5623576548866959e-19, 14.791118834787062]]) forces = [[-1.51928846e-31 3.19050577e-31 -3.37007036e-51] [ 9.11573078e-32 1.97507500e-31 -3.03857693e-32] [-7.21662020e-32 4.10207885e-31 2.27893269e-31] [ 1.21543077e-31 2.73471923e-31 3.95015000e-31] [ 7.59644231e-32 -1.36735962e-31 1.21543077e-31] [ 3.79822116e-32 -3.19050577e-31 9.49555289e-33] [ 7.59644231e-32 -9.11573078e-32 -2.20296827e-31] [ 4.55842016e-67 -9.11573078e-32 -3.22848798e-31] [ 4.04288581e-09 4.04288581e-09 4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 -4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 -4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [-4.04288581e-09 4.04288581e-09 4.04288581e-09] [-4.04288581e-09 4.04288581e-09 4.04288581e-09] [ 4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.04288581e-09 4.04288581e-09 4.04288581e-09] [-4.04288581e-09 -4.04288581e-09 -4.04288581e-09] [ 4.12344934e-09 4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 6.60102529e-09] [-6.60102529e-09 4.12344934e-09 4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 6.60102529e-09] [-4.12344934e-09 -4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 -6.60102529e-09] [ 4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 4.12344934e-09] [-4.12344934e-09 6.60102529e-09 -4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 4.12344934e-09] [-6.60102529e-09 4.12344934e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 -6.60102529e-09] [ 6.60102529e-09 4.12344934e-09 4.12344934e-09] [-6.60102529e-09 4.12344934e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 6.60102529e-09] [-4.12344934e-09 6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 6.60102529e-09] [-6.60102529e-09 4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 6.60102529e-09] [-4.12344934e-09 -4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [ 4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 6.60102529e-09 -4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 4.12344934e-09] [-6.60102529e-09 4.12344934e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-6.60102529e-09 4.12344934e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 -4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 4.12344934e-09 6.60102529e-09] [-4.12344934e-09 6.60102529e-09 4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 -4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 -6.60102529e-09] [ 4.12344934e-09 -4.12344934e-09 6.60102529e-09] [-6.60102529e-09 4.12344934e-09 4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 6.60102529e-09 -4.12344934e-09] [-4.12344934e-09 -4.12344934e-09 6.60102529e-09] [-4.12344934e-09 4.12344934e-09 -6.60102529e-09] [-4.12344934e-09 -6.60102529e-09 4.12344934e-09] [-4.12344934e-09 6.60102529e-09 -4.12344934e-09] [ 6.60102529e-09 4.12344934e-09 4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [-4.12344934e-09 4.12344934e-09 -6.60102529e-09] [ 6.60102529e-09 4.12344934e-09 4.12344934e-09] [-4.12344934e-09 -6.60102529e-09 4.12344934e-09] [ 4.12344934e-09 -4.12344934e-09 6.60102529e-09] [ 4.12344934e-09 6.60102529e-09 -4.12344934e-09] [-6.60102529e-09 -4.12344934e-09 -4.12344934e-09] [ 4.12344934e-09 4.12344934e-09 -6.60102529e-09] [-6.60102529e-09 4.12344934e-09 4.12344934e-09] [ 4.12344934e-09 -6.60102529e-09 4.12344934e-09] [-4.12344934e-09 -4.12344934e-09 6.60102529e-09] [-4.12344934e-09 6.60102529e-09 -4.12344934e-09] [ 6.60102529e-09 -4.12344934e-09 -4.12344934e-09]] stress = [-1.31741011e-10 -1.31741011e-10 -1.31741011e-10 -2.79267614e-27 7.51202706e-35 1.44642411e-51] 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