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: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 ==== 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 20:15:20 -73.865981 1.6658 BFGS: 1 20:15:20 -73.982955 1.6258 BFGS: 2 20:15:20 -74.216186 1.5399 BFGS: 3 20:15:21 -74.434335 1.4497 BFGS: 4 20:15:21 -74.637711 1.3530 BFGS: 5 20:15:21 -74.825990 1.2494 BFGS: 6 20:15:21 -74.998544 1.1386 BFGS: 7 20:15:21 -75.154562 1.0202 BFGS: 8 20:15:22 -75.293128 0.8944 BFGS: 9 20:15:22 -75.413259 0.7611 BFGS: 10 20:15:22 -75.513821 0.6185 BFGS: 11 20:15:22 -75.593379 0.4639 BFGS: 12 20:15:22 -75.650446 0.2999 BFGS: 13 20:15:22 -75.681426 0.1123 BFGS: 14 20:15:23 -75.686202 0.0928 BFGS: 15 20:15:23 -75.687032 0.0736 BFGS: 16 20:15:23 -75.687870 0.0244 BFGS: 17 20:15:23 -75.687955 0.0194 BFGS: 18 20:15:23 -75.688027 0.0175 BFGS: 19 20:15:24 -75.688038 0.0172 BFGS: 20 20:15:24 -75.688062 0.0158 BFGS: 21 20:15:24 -75.688098 0.0157 BFGS: 22 20:15:24 -75.688148 0.0162 BFGS: 23 20:15:24 -75.688176 0.0085 BFGS: 24 20:15:25 -75.688183 0.0017 BFGS: 25 20:15:25 -75.688183 0.0001 BFGS: 26 20:15:25 -75.688183 0.0000 BFGS: 27 20:15:25 -75.688183 0.0000 BFGS: 28 20:15:25 -75.688183 0.0000 BFGS: 29 20:15:26 -75.688183 0.0000 Minimization converged after 29 steps. Maximum force component: 3.3399865139241437e-09 eV/Angstrom Maximum stress component: 7.929213855589024e-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] [4.16724430e-53 2.06755266e-53 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([[4.664698072792518, 8.72188639294337e-18, 7.614800451167512e-37], [-2.332349036396259, 4.039747032022632, -2.6110361164948777e-37], [3.329463512768534e-37, 2.569433745120047e-37, 7.585795052319156]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.27731792e-25 -6.63088356e-10 3.74008572e-31] [ 5.74251361e-10 3.31544178e-10 2.49339048e-31] [-5.74251361e-10 3.31544178e-10 3.74008572e-31] [ 1.76033003e-25 6.63088356e-10 -3.74008572e-31] [-5.74251361e-10 -3.31544178e-10 -2.49339048e-31] [ 5.74251361e-10 -3.31544178e-10 -3.74008572e-31] [ 9.58280715e-32 -3.31958177e-32 -3.33998651e-09] [-9.10366679e-32 1.57680134e-31 -3.33998651e-09] [-2.49152986e-31 3.31958177e-32 3.33998651e-09] [ 7.66624572e-32 -1.32783271e-31 3.33998651e-09]] stress = [-2.78636142e-11 -2.78636142e-11 -7.92921386e-11 -1.20666423e-33 -2.32222639e-34 7.75250119e-27] energy per atom = -6.307348613636489 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0