element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_oP12_47_al_ejoz Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173'] 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'] representative atom coordinates = [[0. 0. 0. ] [0.68034657 0.5 0.5 ] [0. 0.5 0. ] [0.66369082 0. 0.5 ] [0.5 0.74517024 0. ] [0.16606445 0.75480173 0.5 ]] spacegroup = 47 cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]] ========================================= Step Time Energy fmax BFGS: 0 15:45:40 -37.383957 1.354150 BFGS: 1 15:45:40 -37.471441 1.252421 BFGS: 2 15:45:40 -37.661412 0.970511 BFGS: 3 15:45:40 -37.803121 0.663133 BFGS: 4 15:45:40 -37.902094 0.511427 BFGS: 5 15:45:40 -37.967601 0.764269 BFGS: 6 15:45:40 -38.016606 0.872239 BFGS: 7 15:45:40 -38.060913 0.730462 BFGS: 8 15:45:40 -38.120629 0.330966 BFGS: 9 15:45:40 -38.140531 0.313357 BFGS: 10 15:45:40 -38.148224 0.316029 BFGS: 11 15:45:40 -38.156514 0.311272 BFGS: 12 15:45:41 -38.170092 0.288130 BFGS: 13 15:45:41 -38.183724 0.247986 BFGS: 14 15:45:41 -38.195456 0.267408 BFGS: 15 15:45:41 -38.205955 0.287409 BFGS: 16 15:45:41 -38.216623 0.260652 BFGS: 17 15:45:41 -38.228193 0.236568 BFGS: 18 15:45:41 -38.239609 0.208209 BFGS: 19 15:45:41 -38.246362 0.098966 BFGS: 20 15:45:41 -38.247474 0.077517 BFGS: 21 15:45:41 -38.248008 0.049871 BFGS: 22 15:45:41 -38.248339 0.044923 BFGS: 23 15:45:41 -38.248735 0.038568 BFGS: 24 15:45:41 -38.248902 0.033124 BFGS: 25 15:45:42 -38.248980 0.029404 BFGS: 26 15:45:42 -38.249055 0.025501 BFGS: 27 15:45:42 -38.249176 0.022494 BFGS: 28 15:45:42 -38.249292 0.015460 BFGS: 29 15:45:42 -38.249354 0.012859 BFGS: 30 15:45:42 -38.249376 0.010620 BFGS: 31 15:45:42 -38.249392 0.010436 BFGS: 32 15:45:42 -38.249410 0.010709 BFGS: 33 15:45:42 -38.249424 0.011267 BFGS: 34 15:45:42 -38.249432 0.011707 BFGS: 35 15:45:42 -38.249438 0.011834 BFGS: 36 15:45:42 -38.249451 0.011496 BFGS: 37 15:45:42 -38.249475 0.009962 BFGS: 38 15:45:42 -38.249511 0.010858 BFGS: 39 15:45:42 -38.249541 0.006882 BFGS: 40 15:45:43 -38.249551 0.001897 BFGS: 41 15:45:43 -38.249552 0.000148 BFGS: 42 15:45:43 -38.249552 0.000019 BFGS: 43 15:45:43 -38.249552 0.000002 BFGS: 44 15:45:43 -38.249552 0.000000 BFGS: 45 15:45:43 -38.249552 0.000000 Minimization converged after 45 steps. Maximum force component: 9.39127209331758e-09 eV/Angstrom Maximum stress component: 1.738377936737336e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.55245867e-01 5.00000000e-01 5.00000000e-01] [3.44754133e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [6.64666688e-01 0.00000000e+00 5.00000000e-01] [3.35333312e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.76183940e-01 0.00000000e+00] [5.00000000e-01 2.23816060e-01 5.02800511e-33] [1.71168689e-01 7.45751736e-01 5.00000000e-01] [8.28831311e-01 2.54248264e-01 5.00000000e-01] [8.28831311e-01 7.45751736e-01 5.00000000e-01] [1.71168689e-01 2.54248264e-01 5.00000000e-01]] cellpar = Cell([[7.30613997720028, 3.037492478885661e-54, -1.0044427996337104e-36], [1.0925010771149717e-52, 8.636265284930756, -4.3851936364982225e-16], [-5.021788363532611e-37, -1.311544883411279e-16, 2.4514596496177896]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.39127209e-09 -3.23320776e-48 6.04331462e-32] [-9.39127209e-09 1.61660388e-48 -3.02165731e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.79736390e-09 -5.29728760e-44 9.90136667e-28] [ 3.79736390e-09 2.64864380e-44 -4.95068334e-28] [ 8.33112216e-63 6.58578582e-10 -3.34403184e-26] [-8.33112216e-63 -6.58578582e-10 3.34403184e-26] [ 6.21529275e-09 -4.65574925e-09 2.36897741e-25] [-6.21529275e-09 4.65574925e-09 -2.36849153e-25] [-6.21529275e-09 -4.65574925e-09 2.36402673e-25] [ 6.21529275e-09 4.65574925e-09 -2.36980323e-25]] stress = [ 4.91228260e-11 -1.73837794e-10 8.78036259e-11 3.71990532e-25 8.03778252e-48 -3.45238179e-63] energy per atom = -3.187462691885512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0