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 09:10:12 -37.383957 1.3542 BFGS: 1 09:10:12 -37.471441 1.2524 BFGS: 2 09:10:12 -37.661412 0.9705 BFGS: 3 09:10:12 -37.803121 0.6631 BFGS: 4 09:10:12 -37.902094 0.5114 BFGS: 5 09:10:12 -37.967601 0.7643 BFGS: 6 09:10:12 -38.016606 0.8722 BFGS: 7 09:10:12 -38.060913 0.7305 BFGS: 8 09:10:12 -38.120629 0.3310 BFGS: 9 09:10:12 -38.140531 0.3134 BFGS: 10 09:10:12 -38.148224 0.3160 BFGS: 11 09:10:12 -38.156514 0.3113 BFGS: 12 09:10:12 -38.170092 0.2881 BFGS: 13 09:10:12 -38.183724 0.2480 BFGS: 14 09:10:12 -38.195456 0.2674 BFGS: 15 09:10:12 -38.205955 0.2874 BFGS: 16 09:10:12 -38.216623 0.2607 BFGS: 17 09:10:12 -38.228193 0.2366 BFGS: 18 09:10:12 -38.239609 0.2082 BFGS: 19 09:10:12 -38.246362 0.0990 BFGS: 20 09:10:12 -38.247474 0.0775 BFGS: 21 09:10:12 -38.248008 0.0499 BFGS: 22 09:10:13 -38.248339 0.0449 BFGS: 23 09:10:13 -38.248735 0.0386 BFGS: 24 09:10:13 -38.248902 0.0331 BFGS: 25 09:10:13 -38.248980 0.0294 BFGS: 26 09:10:13 -38.249055 0.0255 BFGS: 27 09:10:13 -38.249176 0.0225 BFGS: 28 09:10:13 -38.249292 0.0155 BFGS: 29 09:10:13 -38.249354 0.0129 BFGS: 30 09:10:13 -38.249376 0.0106 BFGS: 31 09:10:13 -38.249392 0.0104 BFGS: 32 09:10:13 -38.249410 0.0107 BFGS: 33 09:10:13 -38.249424 0.0113 BFGS: 34 09:10:13 -38.249432 0.0117 BFGS: 35 09:10:13 -38.249438 0.0118 BFGS: 36 09:10:13 -38.249451 0.0115 BFGS: 37 09:10:13 -38.249475 0.0100 BFGS: 38 09:10:13 -38.249511 0.0109 BFGS: 39 09:10:13 -38.249541 0.0069 BFGS: 40 09:10:13 -38.249551 0.0019 BFGS: 41 09:10:13 -38.249552 0.0001 BFGS: 42 09:10:13 -38.249552 0.0000 BFGS: 43 09:10:13 -38.249552 0.0000 BFGS: 44 09:10:13 -38.249552 0.0000 BFGS: 45 09:10:13 -38.249552 0.0000 Minimization converged after 45 steps. Maximum force component: 9.391286220905572e-09 eV/Angstrom Maximum stress component: 1.738374979619021e-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 5.02800511e-33] [6.64666688e-01 0.00000000e+00 5.00000000e-01] [3.35333312e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.76183940e-01 2.51400255e-32] [5.00000000e-01 2.23816060e-01 0.00000000e+00] [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([[7.306139977200266, 6.891868321430692e-53, -5.6968081579064246e-37], [4.063168063584613e-52, 8.636265284930765, 1.3414359702827815e-16], [-7.933777958066544e-37, 4.1002120472529606e-17, 2.4514596496177914]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.39128622e-09 8.85878291e-62 -7.32265685e-46] [-9.39128622e-09 1.57934423e-49 9.44267909e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.79734784e-09 -6.31737693e-50 -3.77707164e-33] [ 3.79734784e-09 1.26347539e-49 7.55414327e-33] [ 3.09843734e-62 6.58573080e-10 1.02293630e-26] [-3.09843803e-62 -6.58573080e-10 -1.02293415e-26] [ 6.21530530e-09 -4.65573862e-09 -7.23156949e-26] [-6.21530530e-09 4.65573862e-09 7.23156949e-26] [-6.21530530e-09 -4.65573862e-09 -7.23157053e-26] [ 6.21530530e-09 4.65573862e-09 7.23156949e-26]] stress = [ 4.91219971e-11 -1.73837498e-10 8.78034983e-11 1.29510961e-85 -2.75275597e-33 -1.37387638e-62] energy per atom = -3.1874626918855093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0