element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 15:38:05 -163.336451 1.080231 BFGS: 1 15:38:05 -163.546759 0.915069 BFGS: 2 15:38:05 -164.020436 0.373023 BFGS: 3 15:38:05 -164.162732 0.370418 BFGS: 4 15:38:05 -164.181897 0.366431 BFGS: 5 15:38:06 -164.301454 0.334602 BFGS: 6 15:38:06 -164.374339 0.303743 BFGS: 7 15:38:06 -164.414070 0.272859 BFGS: 8 15:38:06 -164.437568 0.245743 BFGS: 9 15:38:06 -164.466611 0.285193 BFGS: 10 15:38:06 -164.502177 0.298915 BFGS: 11 15:38:06 -164.542251 0.288435 BFGS: 12 15:38:06 -164.581970 0.255344 BFGS: 13 15:38:06 -164.615346 0.199613 BFGS: 14 15:38:06 -164.638171 0.235046 BFGS: 15 15:38:06 -164.652816 0.256856 BFGS: 16 15:38:06 -164.680653 0.211534 BFGS: 17 15:38:06 -164.695766 0.106875 BFGS: 18 15:38:06 -164.702206 0.069404 BFGS: 19 15:38:06 -164.704611 0.049190 BFGS: 20 15:38:06 -164.706915 0.052703 BFGS: 21 15:38:06 -164.709951 0.059136 BFGS: 22 15:38:06 -164.712999 0.048448 BFGS: 23 15:38:06 -164.715000 0.047729 BFGS: 24 15:38:06 -164.716238 0.044945 BFGS: 25 15:38:06 -164.717387 0.047374 BFGS: 26 15:38:07 -164.718592 0.044222 BFGS: 27 15:38:07 -164.719472 0.030615 BFGS: 28 15:38:07 -164.719966 0.022668 BFGS: 29 15:38:07 -164.720409 0.023469 BFGS: 30 15:38:07 -164.721135 0.020703 BFGS: 31 15:38:07 -164.722097 0.022343 BFGS: 32 15:38:07 -164.722855 0.027134 BFGS: 33 15:38:07 -164.723190 0.027093 BFGS: 34 15:38:07 -164.723373 0.024800 BFGS: 35 15:38:07 -164.723636 0.020338 BFGS: 36 15:38:07 -164.724085 0.017159 BFGS: 37 15:38:07 -164.724601 0.020501 BFGS: 38 15:38:07 -164.724945 0.018019 BFGS: 39 15:38:07 -164.725087 0.013035 BFGS: 40 15:38:07 -164.725161 0.010267 BFGS: 41 15:38:07 -164.725228 0.007469 BFGS: 42 15:38:07 -164.725264 0.005383 BFGS: 43 15:38:07 -164.725276 0.003828 BFGS: 44 15:38:07 -164.725282 0.003735 BFGS: 45 15:38:07 -164.725292 0.003302 BFGS: 46 15:38:07 -164.725309 0.002770 BFGS: 47 15:38:08 -164.725326 0.003124 BFGS: 48 15:38:08 -164.725335 0.002499 BFGS: 49 15:38:08 -164.725338 0.002595 BFGS: 50 15:38:08 -164.725340 0.002058 BFGS: 51 15:38:08 -164.725341 0.001023 BFGS: 52 15:38:08 -164.725342 0.000276 BFGS: 53 15:38:08 -164.725342 0.000074 BFGS: 54 15:38:08 -164.725342 0.000013 BFGS: 55 15:38:08 -164.725342 0.000001 BFGS: 56 15:38:08 -164.725342 0.000000 BFGS: 57 15:38:08 -164.725342 0.000000 BFGS: 58 15:38:08 -164.725342 0.000000 Minimization converged after 58 steps. Maximum force component: 2.593429572892256e-09 eV/Angstrom Maximum stress component: 9.829272584002472e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.11700935e-01 1.11700935e-01 1.11700935e-01] [8.88299065e-01 8.88299065e-01 1.11700935e-01] [8.88299065e-01 1.11700935e-01 8.88299065e-01] [1.11700935e-01 8.88299065e-01 8.88299065e-01] [8.21868514e-01 8.21868514e-01 5.24808587e-01] [1.78131486e-01 1.78131486e-01 5.24808587e-01] [1.78131486e-01 8.21868514e-01 4.75191413e-01] [8.21868514e-01 1.78131486e-01 4.75191413e-01] [5.24808587e-01 8.21868514e-01 8.21868514e-01] [5.24808587e-01 1.78131486e-01 1.78131486e-01] [4.75191413e-01 1.78131486e-01 8.21868514e-01] [4.75191413e-01 8.21868514e-01 1.78131486e-01] [8.21868514e-01 5.24808587e-01 8.21868514e-01] [1.78131486e-01 5.24808587e-01 1.78131486e-01] [8.21868514e-01 4.75191413e-01 1.78131486e-01] [1.78131486e-01 4.75191413e-01 8.21868514e-01] [8.21192169e-01 8.21192169e-01 8.21192169e-01] [1.78807831e-01 1.78807831e-01 8.21192169e-01] [1.78807831e-01 8.21192169e-01 1.78807831e-01] [8.21192169e-01 1.78807831e-01 1.78807831e-01] [3.21570367e-01 3.21570367e-01 3.21570367e-01] [6.78429633e-01 6.78429633e-01 3.21570367e-01] [6.78429633e-01 3.21570367e-01 6.78429633e-01] [3.21570367e-01 6.78429633e-01 6.78429633e-01] [6.00837147e-01 6.00837147e-01 6.00837147e-01] [3.99162853e-01 3.99162853e-01 6.00837147e-01] [3.99162853e-01 6.00837147e-01 3.99162853e-01] [6.00837147e-01 3.99162853e-01 3.99162853e-01] [3.50458079e-01 0.00000000e+00 0.00000000e+00] [6.49541921e-01 1.47144578e-36 1.80726245e-36] [0.00000000e+00 3.50458079e-01 0.00000000e+00] [1.18351241e-36 6.49541921e-01 4.08493021e-36] [0.00000000e+00 0.00000000e+00 3.50458079e-01] [2.66188051e-36 1.22547906e-35 6.49541921e-01] [8.57956555e-01 5.00000000e-01 5.00000000e-01] [1.42043445e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.57956555e-01 5.00000000e-01] [5.00000000e-01 1.42043445e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.57956555e-01] [5.00000000e-01 5.00000000e-01 1.42043445e-01] [3.14894914e-01 3.14894914e-01 2.68086821e-02] [6.85105086e-01 6.85105086e-01 2.68086821e-02] [6.85105086e-01 3.14894914e-01 9.73191318e-01] [3.14894914e-01 6.85105086e-01 9.73191318e-01] [2.68086821e-02 3.14894914e-01 3.14894914e-01] [2.68086821e-02 6.85105086e-01 6.85105086e-01] [9.73191318e-01 6.85105086e-01 3.14894914e-01] [9.73191318e-01 3.14894914e-01 6.85105086e-01] [3.14894914e-01 2.68086821e-02 3.14894914e-01] [6.85105086e-01 2.68086821e-02 6.85105086e-01] [3.14894914e-01 9.73191318e-01 6.85105086e-01] [6.85105086e-01 9.73191318e-01 3.14894914e-01]] cellpar = Cell([[8.840098753034122, 7.958205277294937e-33, 3.5311362179382748e-34], [-3.013836295882655e-33, 8.840098753034122, -9.050339334376496e-20], [-3.5230760043851345e-34, -9.050339334376347e-20, 8.840098753034122]]) forces = [[-6.51307317e-10 -6.51307317e-10 -6.51307317e-10] [ 6.51307317e-10 6.51307317e-10 -6.51307317e-10] [ 6.51307317e-10 -6.51307317e-10 6.51307317e-10] [-6.51307317e-10 6.51307317e-10 6.51307317e-10] [ 1.39522196e-09 1.39522196e-09 1.59605146e-09] [-1.39522196e-09 -1.39522196e-09 1.59605146e-09] [-1.39522196e-09 1.39522196e-09 -1.59605146e-09] [ 1.39522196e-09 -1.39522196e-09 -1.59605146e-09] [ 1.59605146e-09 1.39522196e-09 1.39522196e-09] [ 1.59605146e-09 -1.39522196e-09 -1.39522196e-09] [-1.59605146e-09 -1.39522196e-09 1.39522196e-09] [-1.59605146e-09 1.39522196e-09 -1.39522196e-09] [ 1.39522196e-09 1.59605146e-09 1.39522196e-09] [-1.39522196e-09 1.59605146e-09 -1.39522196e-09] [ 1.39522196e-09 -1.59605146e-09 -1.39522196e-09] [-1.39522196e-09 -1.59605146e-09 1.39522196e-09] [ 2.12416391e-10 2.12416391e-10 2.12416391e-10] [-2.12416391e-10 -2.12416391e-10 2.12416391e-10] [-2.12416391e-10 2.12416391e-10 -2.12416391e-10] [ 2.12416391e-10 -2.12416391e-10 -2.12416391e-10] [-1.18520530e-09 -1.18520530e-09 -1.18520530e-09] [ 1.18520530e-09 1.18520530e-09 -1.18520530e-09] [ 1.18520530e-09 -1.18520530e-09 1.18520530e-09] [-1.18520530e-09 1.18520530e-09 1.18520530e-09] [ 2.59342957e-09 2.59342957e-09 2.59342957e-09] [-2.59342957e-09 -2.59342957e-09 2.59342957e-09] [-2.59342957e-09 2.59342957e-09 -2.59342957e-09] [ 2.59342957e-09 -2.59342957e-09 -2.59342957e-09] [ 2.09661667e-09 7.26417532e-32 8.37483744e-44] [-2.09661667e-09 1.45283506e-31 -8.37483766e-44] [-7.14795117e-43 2.09661667e-09 -2.13921550e-29] [ 7.14795117e-43 -2.09661667e-09 2.16100803e-29] [ 7.26417532e-32 -2.14647968e-29 2.09661667e-09] [ 1.45283506e-31 2.14647968e-29 -2.09661667e-09] [-1.17019005e-09 -7.26417532e-32 7.26417532e-32] [ 1.17019005e-09 -3.63208766e-32 -2.72406574e-32] [ 7.26417532e-32 -1.17019005e-09 1.19075605e-29] [ 3.63208766e-32 1.17019005e-09 -1.20528440e-29] [-7.26417532e-32 1.20528440e-29 -1.17019005e-09] [-5.44813149e-32 -1.19438813e-29 1.17019005e-09] [ 6.73604304e-10 6.73604304e-10 8.04310287e-10] [-6.73604304e-10 -6.73604304e-10 8.04310287e-10] [-6.73604304e-10 6.73604304e-10 -8.04310287e-10] [ 6.73604304e-10 -6.73604304e-10 -8.04310287e-10] [ 8.04310287e-10 6.73604304e-10 6.73604304e-10] [ 8.04310287e-10 -6.73604304e-10 -6.73604304e-10] [-8.04310287e-10 -6.73604304e-10 6.73604304e-10] [-8.04310287e-10 6.73604304e-10 -6.73604304e-10] [ 6.73604304e-10 8.04310287e-10 6.73604304e-10] [-6.73604304e-10 8.04310287e-10 -6.73604304e-10] [ 6.73604304e-10 -8.04310287e-10 -6.73604304e-10] [-6.73604304e-10 -8.04310287e-10 6.73604304e-10]] stress = [ 9.82927258e-11 9.82927258e-11 9.82927258e-11 -4.47776351e-30 1.38623811e-60 4.21184117e-60] energy per atom = -3.167795041935406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0