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 16:09:31 -73.865981 1.665837 BFGS: 1 16:09:31 -73.982955 1.625850 BFGS: 2 16:09:31 -74.216186 1.539864 BFGS: 3 16:09:31 -74.434335 1.449667 BFGS: 4 16:09:31 -74.637711 1.353009 BFGS: 5 16:09:32 -74.825990 1.249450 BFGS: 6 16:09:32 -74.998544 1.138566 BFGS: 7 16:09:32 -75.154562 1.020224 BFGS: 8 16:09:32 -75.293128 0.894436 BFGS: 9 16:09:32 -75.413259 0.761092 BFGS: 10 16:09:33 -75.513821 0.618549 BFGS: 11 16:09:33 -75.593379 0.463933 BFGS: 12 16:09:33 -75.650446 0.299945 BFGS: 13 16:09:33 -75.681426 0.112271 BFGS: 14 16:09:33 -75.686202 0.092837 BFGS: 15 16:09:34 -75.687032 0.073577 BFGS: 16 16:09:34 -75.687870 0.024376 BFGS: 17 16:09:34 -75.687955 0.019421 BFGS: 18 16:09:34 -75.688027 0.017506 BFGS: 19 16:09:34 -75.688038 0.017173 BFGS: 20 16:09:35 -75.688062 0.015808 BFGS: 21 16:09:35 -75.688098 0.015725 BFGS: 22 16:09:35 -75.688148 0.016159 BFGS: 23 16:09:35 -75.688176 0.008507 BFGS: 24 16:09:35 -75.688183 0.001720 BFGS: 25 16:09:36 -75.688183 0.000124 BFGS: 26 16:09:36 -75.688183 0.000011 BFGS: 27 16:09:36 -75.688183 0.000001 BFGS: 28 16:09:36 -75.688183 0.000000 BFGS: 29 16:09:36 -75.688183 0.000000 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