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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 15:45:44 -39.629380 1.040400 BFGS: 1 15:45:44 -39.704798 0.996415 BFGS: 2 15:45:44 -39.896818 0.820676 BFGS: 3 15:45:44 -40.016585 0.609113 BFGS: 4 15:45:44 -40.082756 0.554113 BFGS: 5 15:45:44 -40.119777 0.564198 BFGS: 6 15:45:44 -40.156525 0.549535 BFGS: 7 15:45:44 -40.195066 0.276632 BFGS: 8 15:45:44 -40.206268 0.232309 BFGS: 9 15:45:44 -40.212260 0.225148 BFGS: 10 15:45:44 -40.222329 0.212158 BFGS: 11 15:45:44 -40.236006 0.273483 BFGS: 12 15:45:44 -40.248601 0.239805 BFGS: 13 15:45:44 -40.256469 0.173957 BFGS: 14 15:45:44 -40.260572 0.158950 BFGS: 15 15:45:44 -40.263436 0.114964 BFGS: 16 15:45:44 -40.266287 0.090067 BFGS: 17 15:45:44 -40.267672 0.057984 BFGS: 18 15:45:44 -40.268002 0.052626 BFGS: 19 15:45:44 -40.268155 0.048916 BFGS: 20 15:45:44 -40.268392 0.041372 BFGS: 21 15:45:44 -40.268716 0.047668 BFGS: 22 15:45:44 -40.269096 0.049542 BFGS: 23 15:45:44 -40.269286 0.032404 BFGS: 24 15:45:44 -40.269381 0.026153 BFGS: 25 15:45:44 -40.269450 0.015589 BFGS: 26 15:45:44 -40.269500 0.010715 BFGS: 27 15:45:44 -40.269529 0.009374 BFGS: 28 15:45:44 -40.269545 0.009609 BFGS: 29 15:45:44 -40.269562 0.008838 BFGS: 30 15:45:44 -40.269578 0.008613 BFGS: 31 15:45:44 -40.269588 0.008213 BFGS: 32 15:45:44 -40.269594 0.007802 BFGS: 33 15:45:44 -40.269601 0.007223 BFGS: 34 15:45:44 -40.269618 0.009066 BFGS: 35 15:45:44 -40.269648 0.013237 BFGS: 36 15:45:44 -40.269687 0.012799 BFGS: 37 15:45:44 -40.269710 0.006481 BFGS: 38 15:45:44 -40.269715 0.001291 BFGS: 39 15:45:44 -40.269715 0.000062 BFGS: 40 15:45:44 -40.269715 0.000009 BFGS: 41 15:45:44 -40.269715 0.000001 BFGS: 42 15:45:44 -40.269715 0.000000 BFGS: 43 15:45:44 -40.269715 0.000000 BFGS: 44 15:45:44 -40.269715 0.000000 Minimization converged after 44 steps. Maximum force component: 4.556792709685594e-09 eV/Angstrom Maximum stress component: 1.2926734793048132e-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] [6.64136941e-01 5.00000000e-01 5.00000000e-01] [3.35863059e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 4.59492322e-34] [6.63002810e-01 5.59580368e-35 5.00000000e-01] [3.36997190e-01 6.71496441e-35 5.00000000e-01] [5.00000000e-01 7.74849731e-01 4.59492322e-34] [5.00000000e-01 2.25150269e-01 1.91455134e-34] [1.67734196e-01 7.51140141e-01 5.00000000e-01] [8.32265804e-01 2.48859859e-01 5.00000000e-01] [8.32265804e-01 7.51140141e-01 5.00000000e-01] [1.67734196e-01 2.48859859e-01 5.00000000e-01]] cellpar = Cell([[7.363496338266698, 5.94605733776536e-54, -2.3690447348818087e-37], [-9.501230879582331e-55, 8.60434914911885, -3.623161028749481e-18], [1.0754820705577332e-36, -1.1381443782161286e-18, 2.5148580526852684]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.67618328e-10 -2.65141979e-32 -1.54990094e-32] [-1.67618328e-10 -1.35352575e-64 5.39275499e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.55679271e-09 -3.67963118e-63 1.46604891e-46] [ 4.55679271e-09 -8.32954809e-51 1.84050736e-32] [ 1.23492248e-64 -1.11871042e-09 4.70979012e-28] [-1.23505504e-64 1.11871042e-09 -4.71010010e-28] [-5.71307446e-10 -4.01339486e-10 1.68974727e-28] [ 5.71307446e-10 4.01339486e-10 -1.68974727e-28] [ 5.71307446e-10 -4.01339486e-10 1.68986351e-28] [-5.71307446e-10 4.01339486e-10 -1.68997975e-28]] stress = [ 1.29267348e-010 3.78717014e-011 -8.95260271e-012 -4.90805189e-102 -5.57279153e-047 8.56405295e-066] energy per atom = -3.3558095931737313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0