element(s): ['Fe', 'W'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9329', '1.61848', '0.56253375', '0.16916731'] model name: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.83083269 0.66166538 0.25 ] [0.33333333 0.66666667 0.06253375]] spacegroup = 194 cell = [[4.9329, 0, 0], [-2.46645, 4.2720167143283, 0], [0, 0, 7.9838]] ========================================= Step Time Energy fmax BFGS: 0 20:49:23 -73.865981 1.6658 BFGS: 1 20:49:23 -73.982955 1.6259 BFGS: 2 20:49:23 -74.216186 1.5399 BFGS: 3 20:49:23 -74.434335 1.4497 BFGS: 4 20:49:23 -74.637711 1.3530 BFGS: 5 20:49:23 -74.825990 1.2494 BFGS: 6 20:49:23 -74.998544 1.1386 BFGS: 7 20:49:23 -75.154562 1.0202 BFGS: 8 20:49:23 -75.293128 0.8944 BFGS: 9 20:49:23 -75.413259 0.7611 BFGS: 10 20:49:23 -75.513821 0.6185 BFGS: 11 20:49:23 -75.593379 0.4639 BFGS: 12 20:49:23 -75.650446 0.2999 BFGS: 13 20:49:23 -75.681426 0.1123 BFGS: 14 20:49:23 -75.686202 0.0928 BFGS: 15 20:49:23 -75.687032 0.0736 BFGS: 16 20:49:23 -75.687870 0.0244 BFGS: 17 20:49:23 -75.687955 0.0194 BFGS: 18 20:49:23 -75.688027 0.0175 BFGS: 19 20:49:23 -75.688038 0.0172 BFGS: 20 20:49:23 -75.688062 0.0158 BFGS: 21 20:49:23 -75.688098 0.0157 BFGS: 22 20:49:23 -75.688148 0.0162 BFGS: 23 20:49:23 -75.688176 0.0085 BFGS: 24 20:49:23 -75.688183 0.0017 BFGS: 25 20:49:23 -75.688183 0.0001 BFGS: 26 20:49:23 -75.688183 0.0000 BFGS: 27 20:49:23 -75.688183 0.0000 BFGS: 28 20:49:23 -75.688183 0.0000 BFGS: 29 20:49:23 -75.688183 0.0000 Minimization converged after 29 steps. Maximum force component: 3.34000394485931e-09 eV/Angstrom Maximum stress component: 7.92929412419669e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.95276563e-54 0.00000000e+00 5.00000000e-01] [8.28784407e-01 6.57568814e-01 2.50000000e-01] [3.42431186e-01 1.71215593e-01 2.50000000e-01] [8.28784407e-01 1.71215593e-01 2.50000000e-01] [1.71215593e-01 3.42431186e-01 7.50000000e-01] [6.57568814e-01 8.28784407e-01 7.50000000e-01] [1.71215593e-01 8.28784407e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.36777955e-02] [6.66666667e-01 3.33333333e-01 5.63677795e-01] [6.66666667e-01 3.33333333e-01 9.36322205e-01] [3.33333333e-01 6.66666667e-01 4.36322205e-01]] cellpar = Cell([[4.664698072792516, 1.0289790202050981e-17, 2.813892984243855e-38], [-2.332349036396258, 4.039747032022629, 1.5887121237488937e-37], [6.337964839250527e-37, -2.2125663074486827e-37, 7.585795052319157]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.08037452e-26 -6.63112694e-10 -1.55836905e-32] [ 5.74272439e-10 3.31556347e-10 4.77250522e-32] [-5.74272439e-10 3.31556347e-10 3.70112649e-32] [ 4.08037452e-26 6.63112694e-10 2.83877078e-47] [-5.74272439e-10 -3.31556347e-10 -1.76580464e-47] [ 5.74272439e-10 -3.31556347e-10 -1.07296615e-47] [ 1.14993686e-31 6.63916354e-32 -3.34000394e-09] [-2.79058786e-46 9.74186640e-47 -3.34000394e-09] [ 7.66624572e-32 -9.72495554e-47 3.34000394e-09] [-1.14993686e-31 1.99174906e-31 3.34000394e-09]] stress = [-2.78653565e-11 -2.78653565e-11 -7.92929412e-11 8.04442820e-34 4.71452773e-47 -3.07951562e-27] energy per atom = -6.30734861363652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0