element(s): ['Pd', 'Ti'] AFLOW prototype label: A3B2_oC20_63_cg_g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4661', '0.32731697', '0.32657731', '0.26879299', '0.30539841', '0.7715998', '0.39420828', '0.26366438'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Ti'] representative atom coordinates = [[0. 0.26879299 0.25 ] [0.30539841 0.7715998 0.25 ] [0.39420828 0.26366438 0.25 ]] spacegroup = 63 cell = [[14.4661, 0, 0], [0, 4.735, 0], [0, 0, 4.7243]] ========================================= Step Time Energy fmax BFGS: 0 17:39:52 -184.297715 17.769812 BFGS: 1 17:39:52 -192.992659 11.451707 BFGS: 2 17:39:53 -197.051824 7.956844 BFGS: 3 17:39:54 -198.823959 7.505787 BFGS: 4 17:39:54 -199.915103 6.988027 BFGS: 5 17:39:55 -200.740766 6.464595 BFGS: 6 17:39:55 -201.433436 5.918148 BFGS: 7 17:39:56 -202.048408 5.384053 BFGS: 8 17:39:56 -202.611183 4.851280 BFGS: 9 17:39:56 -203.136155 4.325595 BFGS: 10 17:39:57 -203.631065 3.805122 BFGS: 11 17:39:57 -204.098057 3.290518 BFGS: 12 17:39:57 -204.535512 2.780534 BFGS: 13 17:39:58 -204.938503 2.280209 BFGS: 14 17:39:58 -205.299059 1.780229 BFGS: 15 17:39:58 -205.607870 1.288628 BFGS: 16 17:39:58 -205.855412 1.346527 BFGS: 17 17:39:59 -206.034726 1.476222 BFGS: 18 17:39:59 -206.146019 1.515139 BFGS: 19 17:39:59 -206.204944 1.419427 BFGS: 20 17:39:59 -206.253862 1.207650 BFGS: 21 17:40:00 -206.303466 0.899147 BFGS: 22 17:40:00 -206.340011 0.527535 BFGS: 23 17:40:00 -206.355300 0.269698 BFGS: 24 17:40:01 -206.357791 0.225141 BFGS: 25 17:40:01 -206.361370 0.125271 BFGS: 26 17:40:01 -206.362404 0.111859 BFGS: 27 17:40:02 -206.363419 0.057640 BFGS: 28 17:40:02 -206.363669 0.055372 BFGS: 29 17:40:02 -206.363843 0.050377 BFGS: 30 17:40:03 -206.363985 0.048818 BFGS: 31 17:40:03 -206.364221 0.060817 BFGS: 32 17:40:03 -206.364446 0.065958 BFGS: 33 17:40:04 -206.365066 0.054092 BFGS: 34 17:40:04 -206.365309 0.029196 BFGS: 35 17:40:04 -206.365398 0.006709 BFGS: 36 17:40:04 -206.365405 0.001345 BFGS: 37 17:40:05 -206.365405 0.000188 BFGS: 38 17:40:05 -206.365405 0.000022 BFGS: 39 17:40:06 -206.365405 0.000005 BFGS: 40 17:40:06 -206.365405 0.000001 BFGS: 41 17:40:06 -206.365405 0.000000 BFGS: 42 17:40:06 -206.365405 0.000000 Minimization converged after 42 steps. Maximum force component: 8.29453654740613e-09 eV/Angstrom Maximum stress component: 3.20011090264544e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.05614690e-35 3.14693835e-01 2.50000000e-01] [4.63524973e-35 6.85306165e-01 7.50000000e-01] [5.00000000e-01 8.14693835e-01 2.50000000e-01] [5.00000000e-01 1.85306165e-01 7.50000000e-01] [2.92925208e-01 8.19688075e-01 2.50000000e-01] [7.07074792e-01 1.80311925e-01 7.50000000e-01] [7.07074792e-01 8.19688075e-01 2.50000000e-01] [2.92925208e-01 1.80311925e-01 7.50000000e-01] [7.92925208e-01 3.19688075e-01 2.50000000e-01] [2.07074792e-01 6.80311925e-01 7.50000000e-01] [2.07074792e-01 3.19688075e-01 2.50000000e-01] [7.92925208e-01 6.80311925e-01 7.50000000e-01] [3.97256922e-01 3.05515134e-01 2.50000000e-01] [6.02743078e-01 6.94484866e-01 7.50000000e-01] [6.02743078e-01 3.05515134e-01 2.50000000e-01] [3.97256922e-01 6.94484866e-01 7.50000000e-01] [8.97256922e-01 8.05515134e-01 2.50000000e-01] [1.02743078e-01 1.94484866e-01 7.50000000e-01] [1.02743078e-01 8.05515134e-01 2.50000000e-01] [8.97256922e-01 1.94484866e-01 7.50000000e-01]] cellpar = Cell([[15.094807182075014, -4.40296157991345e-37, 0.0], [2.2803241986127343e-35, 4.8567542565443365, 0.0], [0.0, 0.0, 4.681067941442225]]) forces = [[-3.47233977e-44 -7.39557164e-09 3.69271149e-30] [ 3.47233977e-44 7.39557164e-09 -3.69271149e-30] [-3.47233977e-44 -7.39557164e-09 1.84635575e-30] [ 3.47233977e-44 7.39557164e-09 -1.84635575e-30] [-8.29453655e-09 -1.38276794e-09 0.00000000e+00] [ 8.29453655e-09 1.38276794e-09 0.00000000e+00] [ 8.29453655e-09 -1.38276794e-09 0.00000000e+00] [-8.29453655e-09 1.38276794e-09 0.00000000e+00] [-8.29453655e-09 -1.38276794e-09 0.00000000e+00] [ 8.29453655e-09 1.38276794e-09 0.00000000e+00] [ 8.29453655e-09 -1.38276794e-09 0.00000000e+00] [-8.29453655e-09 1.38276794e-09 0.00000000e+00] [ 1.77870914e-09 7.93147110e-10 3.69271149e-30] [-1.77870914e-09 -7.93147110e-10 -3.69271149e-30] [-1.77870914e-09 7.93147110e-10 3.69271149e-30] [ 1.77870914e-09 -7.93147110e-10 -3.69271149e-30] [ 1.77870914e-09 7.93147110e-10 1.84635575e-30] [-1.77870914e-09 -7.93147110e-10 -1.84635575e-30] [-1.77870914e-09 7.93147110e-10 3.69271149e-30] [ 1.77870914e-09 -7.93147110e-10 -3.69271149e-30]] stress = [2.10064583e-10 3.20011090e-10 5.67718964e-12 0.00000000e+00 0.00000000e+00 3.36261198e-34] energy per atom = -10.318270241341391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0