element(s): ['W'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1104'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.1104, 0, 0], [0, 5.1104, 0], [0, 0, 5.1104]] ========================================= Step Time Energy fmax BFGS: 0 14:27:05 -67.901136 1.7572 BFGS: 1 14:27:05 -68.026805 1.5783 BFGS: 2 14:27:05 -68.235261 1.1972 BFGS: 3 14:27:05 -68.385240 0.8013 BFGS: 4 14:27:05 -68.476141 0.4179 BFGS: 5 14:27:05 -68.512494 0.0720 BFGS: 6 14:27:05 -68.513677 0.0040 BFGS: 7 14:27:05 -68.513681 0.0000 BFGS: 8 14:27:05 -68.513681 0.0000 BFGS: 9 14:27:05 -68.513681 0.0000 Minimization converged after 9 steps. Maximum force component: 4.0754188091041543e-32 eV/Angstrom Maximum stress component: 1.136026516068713e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.51845671e-49 5.00000000e-01 2.50000000e-01] [3.93398776e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.959558815560605, -2.3163437044196746e-33, -9.135801751994629e-33], [-2.4491752122806187e-32, 4.959558815560605, -1.7554073505458835e-17], [4.820782394530548e-33, -1.755407350545884e-17, 4.959558815560605]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.54713676e-32 -2.03770940e-32 7.21235537e-50] [ 4.07541881e-32 -1.01885470e-32 -2.03770940e-32] [ 1.30338416e-64 -2.03770940e-32 3.05656411e-32] [-2.03770940e-32 -2.03770940e-32 7.21235537e-50] [-2.03770940e-32 6.31081095e-50 -1.78299573e-32] [-2.03770940e-32 -2.03770940e-32 -1.01885470e-32]] stress = [1.13602652e-14 1.13602652e-14 1.13602652e-14 2.84938540e-31 1.67037167e-34 9.82749921e-51] energy per atom = -8.564210101295103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0