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 18:12:10 -184.297715 17.7698 BFGS: 1 18:12:10 -192.992659 11.4517 BFGS: 2 18:12:10 -197.051824 7.9568 BFGS: 3 18:12:10 -198.823959 7.5058 BFGS: 4 18:12:10 -199.915103 6.9880 BFGS: 5 18:12:10 -200.740766 6.4646 BFGS: 6 18:12:10 -201.433436 5.9181 BFGS: 7 18:12:10 -202.048408 5.3841 BFGS: 8 18:12:10 -202.611183 4.8513 BFGS: 9 18:12:10 -203.136155 4.3256 BFGS: 10 18:12:10 -203.631065 3.8051 BFGS: 11 18:12:10 -204.098057 3.2905 BFGS: 12 18:12:10 -204.535512 2.7805 BFGS: 13 18:12:10 -204.938503 2.2802 BFGS: 14 18:12:10 -205.299059 1.7802 BFGS: 15 18:12:10 -205.607870 1.2886 BFGS: 16 18:12:10 -205.855412 1.3465 BFGS: 17 18:12:10 -206.034726 1.4762 BFGS: 18 18:12:10 -206.146019 1.5151 BFGS: 19 18:12:10 -206.204944 1.4194 BFGS: 20 18:12:10 -206.253862 1.2077 BFGS: 21 18:12:10 -206.303466 0.8991 BFGS: 22 18:12:10 -206.340011 0.5275 BFGS: 23 18:12:10 -206.355300 0.2697 BFGS: 24 18:12:10 -206.357791 0.2251 BFGS: 25 18:12:10 -206.361370 0.1253 BFGS: 26 18:12:10 -206.362404 0.1119 BFGS: 27 18:12:10 -206.363419 0.0576 BFGS: 28 18:12:10 -206.363669 0.0554 BFGS: 29 18:12:10 -206.363843 0.0504 BFGS: 30 18:12:11 -206.363985 0.0488 BFGS: 31 18:12:11 -206.364221 0.0608 BFGS: 32 18:12:11 -206.364446 0.0660 BFGS: 33 18:12:11 -206.365066 0.0541 BFGS: 34 18:12:11 -206.365309 0.0292 BFGS: 35 18:12:11 -206.365398 0.0067 BFGS: 36 18:12:11 -206.365405 0.0013 BFGS: 37 18:12:11 -206.365405 0.0002 BFGS: 38 18:12:11 -206.365405 0.0000 BFGS: 39 18:12:11 -206.365405 0.0000 BFGS: 40 18:12:11 -206.365405 0.0000 BFGS: 41 18:12:11 -206.365405 0.0000 BFGS: 42 18:12:11 -206.365405 0.0000 Minimization converged after 42 steps. Maximum force component: 8.294492085140702e-09 eV/Angstrom Maximum stress component: 3.2001224336557283e-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 = [[6.36327981e-52 3.14693835e-01 2.50000000e-01] [1.93350454e-36 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([[15.094807182075016, 1.990668854855074e-37, 0.0], [1.9311025814958984e-36, 4.8567542565443365, 0.0], [0.0, 0.0, 4.681067941442225]]) forces = [[-2.94055653e-45 -7.39554727e-09 4.61588937e-31] [ 2.94055653e-45 7.39554727e-09 -4.61588937e-31] [-2.94055653e-45 -7.39554727e-09 4.61588937e-31] [ 2.94055653e-45 7.39554727e-09 -4.61588937e-31] [-8.29449209e-09 -1.38276013e-09 0.00000000e+00] [ 8.29449209e-09 1.38276013e-09 0.00000000e+00] [ 8.29449209e-09 -1.38276013e-09 -4.61588937e-31] [-8.29449209e-09 1.38276013e-09 4.61588937e-31] [-8.29449209e-09 -1.38276013e-09 0.00000000e+00] [ 8.29449209e-09 1.38276013e-09 0.00000000e+00] [ 8.29449209e-09 -1.38276013e-09 -4.61588937e-31] [-8.29449209e-09 1.38276013e-09 4.61588937e-31] [ 1.77887365e-09 7.93114484e-10 -9.23177873e-31] [-1.77887365e-09 -7.93114484e-10 9.23177873e-31] [-1.77887365e-09 7.93114484e-10 -1.84635575e-30] [ 1.77887365e-09 -7.93114484e-10 1.84635575e-30] [ 1.77887365e-09 7.93114484e-10 -9.23177873e-31] [-1.77887365e-09 -7.93114484e-10 9.23177873e-31] [-1.77887365e-09 7.93114484e-10 -9.23177873e-31] [ 1.77887365e-09 -7.93114484e-10 9.23177873e-31]] stress = [ 2.10064432e-10 3.20012243e-10 5.67830983e-12 0.00000000e+00 0.00000000e+00 -1.34504479e-33] energy per atom = -10.31827024134139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0