element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6806'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.6806, 0, 0], [0, 7.6806, 0], [0, 0, 7.6806]] ========================================= Step Time Energy fmax BFGS: 0 14:39:11 -102.508142 0.862129 BFGS: 1 14:39:11 -102.539733 0.847897 BFGS: 2 14:39:12 -102.662581 0.790050 BFGS: 3 14:39:12 -102.776745 0.732138 BFGS: 4 14:39:12 -102.882224 0.674152 BFGS: 5 14:39:12 -102.978940 0.615160 BFGS: 6 14:39:12 -103.066704 0.554806 BFGS: 7 14:39:12 -103.145313 0.493084 BFGS: 8 14:39:12 -103.214560 0.429982 BFGS: 9 14:39:12 -103.274238 0.365491 BFGS: 10 14:39:12 -103.324137 0.299600 BFGS: 11 14:39:12 -103.364048 0.232302 BFGS: 12 14:39:12 -103.393757 0.163592 BFGS: 13 14:39:12 -103.413054 0.093466 BFGS: 14 14:39:12 -103.421726 0.021921 BFGS: 15 14:39:12 -103.422224 0.000284 BFGS: 16 14:39:12 -103.422224 0.000001 BFGS: 17 14:39:12 -103.422224 0.000000 Minimization converged after 17 steps. Maximum force component: 2.146630810915935e-31 eV/Angstrom Maximum stress component: 1.7846609349382327e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.08362974e-33 0.00000000e+00 6.37164124e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[7.46380206425416, -5.27993513643873e-34, 7.756060294246047e-34], [-1.7175869313285624e-33, 7.46380206425416, -2.9352737810404022e-18], [3.4336862877786504e-34, -2.9352737810404053e-18, 7.46380206425416]]) forces = [[ 2.39579332e-33 -3.35411064e-33 -1.19789666e-33] [-9.88264743e-34 1.19789666e-34 4.79158663e-34] [-3.80332189e-33 -3.95305897e-33 6.94780062e-33] [-5.98948329e-34 -1.67705532e-33 2.15621398e-33] [ 1.43747599e-33 -1.91663465e-33 -4.55200730e-33] [ 9.70296293e-33 1.43747599e-33 2.87495198e-33] [-2.51558298e-33 -1.48239711e-33 -3.11453131e-33] [-2.14587158e-66 7.69648603e-33 -8.14569727e-33] [ 1.53330772e-32 -4.59992317e-32 1.53330772e-32] [ 4.59992317e-32 1.53330772e-32 7.66653861e-32] [-1.22664618e-31 -6.13323089e-32 2.41200285e-50] [ 3.06661544e-32 1.22664618e-31 8.43319247e-32] [ 9.19984633e-32 -3.06661544e-32 1.53330772e-31] [-7.66653861e-32 1.53330772e-32 -1.22664618e-31] [ 9.19984633e-32 -6.13323089e-32 -3.06661544e-32] [-1.53330772e-32 -3.06661544e-32 -1.53330772e-32] [-4.59992317e-32 -1.53330772e-32 7.66653861e-32] [-7.66653861e-32 3.06661544e-32 -9.19984633e-32] [ 3.06661544e-32 9.19984633e-32 -3.61800427e-50] [-7.66653861e-32 -6.13323089e-32 2.41200285e-50] [ 3.06661544e-32 -4.59992317e-32 1.53330772e-32] [-7.66653861e-32 2.14663081e-31 -3.06661544e-32] [-4.93773597e-66 4.22100498e-50 -1.07331541e-31] [ 1.69354924e-65 -6.13323089e-32 6.13323089e-32]] stress = [ 1.78466093e-12 1.78466093e-12 1.78466093e-12 -4.62808091e-28 -4.60955493e-35 6.56919575e-51] energy per atom = -4.309259330961934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "Cu2Mg Cubic Laves" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.