element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B3_tI14_139_2e_ae Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1601', '6.5168824', '0.86640082', '0.57227128', '0.70712012'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.86640082] [0. 0. 0.57227128] [0. 0. 0. ] [0. 0. 0.70712012]] spacegroup = 139 cell = [[3.1601, 0, 0], [0, 3.1601, 0], [0, 0, 20.594]] ========================================= Step Time Energy fmax BFGS: 0 14:54:44 -60.128161 0.210736 BFGS: 1 14:54:44 -60.131566 0.205343 BFGS: 2 14:54:44 -60.148946 0.140636 BFGS: 3 14:54:44 -60.150114 0.135048 BFGS: 4 14:54:44 -60.160578 0.072822 BFGS: 5 14:54:44 -60.161622 0.090898 BFGS: 6 14:54:44 -60.163274 0.091368 BFGS: 7 14:54:44 -60.164891 0.110499 BFGS: 8 14:54:44 -60.165703 0.113268 BFGS: 9 14:54:44 -60.166210 0.108852 BFGS: 10 14:54:44 -60.167005 0.101133 BFGS: 11 14:54:45 -60.168715 0.090536 BFGS: 12 14:54:45 -60.171770 0.119821 BFGS: 13 14:54:45 -60.175034 0.115553 BFGS: 14 14:54:45 -60.178064 0.073867 BFGS: 15 14:54:45 -60.179541 0.076234 BFGS: 16 14:54:45 -60.180403 0.080133 BFGS: 17 14:54:45 -60.182148 0.080474 BFGS: 18 14:54:45 -60.184828 0.076475 BFGS: 19 14:54:45 -60.187253 0.071567 BFGS: 20 14:54:45 -60.189001 0.042990 BFGS: 21 14:54:45 -60.189586 0.007125 BFGS: 22 14:54:45 -60.189605 0.001510 BFGS: 23 14:54:45 -60.189607 0.000097 BFGS: 24 14:54:45 -60.189607 0.000020 BFGS: 25 14:54:45 -60.189607 0.000005 BFGS: 26 14:54:45 -60.189607 0.000001 BFGS: 27 14:54:45 -60.189607 0.000000 BFGS: 28 14:54:45 -60.189607 0.000000 Minimization converged after 28 steps. Maximum force component: 1.053523718694438e-09 eV/Angstrom Maximum stress component: 6.703206060162224e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.67002482e-34 0.00000000e+00 8.65577603e-01] [0.00000000e+00 2.39499075e-32 1.34422397e-01] [5.00000000e-01 5.00000000e-01 3.65577603e-01] [5.00000000e-01 5.00000000e-01 6.34422397e-01] [0.00000000e+00 9.57996300e-32 5.72704388e-01] [1.92597696e-33 1.59666050e-32 4.27295612e-01] [5.00000000e-01 5.00000000e-01 7.27043878e-02] [5.00000000e-01 5.00000000e-01 9.27295612e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.92581239e-33 6.38664200e-32 7.06964686e-01] [0.00000000e+00 2.39499075e-32 2.93035314e-01] [5.00000000e-01 5.00000000e-01 2.06964686e-01] [5.00000000e-01 5.00000000e-01 7.93035314e-01]] cellpar = Cell([[3.0879330048265157, 3.312129626184805e-37, -2.045587071259885e-32], [7.373388178214195e-37, 3.0879330048265152, -9.116495357632414e-17], [-1.2314397154146523e-33, -5.808188888651148e-16, 21.19269603120721]]) forces = [[-7.13657117e-33 2.92266845e-28 -1.06634257e-11] [-6.19617529e-46 -2.92266845e-28 1.06634257e-11] [ 2.37885706e-33 2.92266845e-28 -1.06634257e-11] [-6.19617529e-46 -2.92266845e-28 1.06634257e-11] [-2.85462847e-32 2.88734607e-26 -1.05352372e-09] [ 9.51542822e-33 -2.88734987e-26 1.05352372e-09] [-1.90308564e-32 2.88734607e-26 -1.05352372e-09] [-8.32599970e-33 -2.88734797e-26 1.05352372e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.51542822e-33 -1.35282659e-26 4.93614681e-10] [-1.18942853e-32 1.35282517e-26 -4.93614681e-10] [ 1.42731423e-32 -1.35282517e-26 4.93614681e-10] [-4.75771411e-33 1.35282612e-26 -4.93614681e-10]] stress = [-3.64954937e-11 -3.64954937e-11 -6.70320606e-11 1.42393682e-25 1.81341398e-43 -3.74251812e-58] energy per atom = -4.299257638602931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0