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 17:29:59 -73.865981 1.665837 BFGS: 1 17:29:59 -73.982955 1.625850 BFGS: 2 17:29:59 -74.216186 1.539864 BFGS: 3 17:29:59 -74.434335 1.449667 BFGS: 4 17:29:59 -74.637711 1.353010 BFGS: 5 17:29:59 -74.825990 1.249450 BFGS: 6 17:30:00 -74.998544 1.138566 BFGS: 7 17:30:00 -75.154562 1.020224 BFGS: 8 17:30:00 -75.293128 0.894436 BFGS: 9 17:30:00 -75.413259 0.761092 BFGS: 10 17:30:00 -75.513821 0.618549 BFGS: 11 17:30:00 -75.593379 0.463933 BFGS: 12 17:30:00 -75.650446 0.299945 BFGS: 13 17:30:00 -75.681426 0.112271 BFGS: 14 17:30:00 -75.686202 0.092837 BFGS: 15 17:30:00 -75.687032 0.073577 BFGS: 16 17:30:00 -75.687870 0.024376 BFGS: 17 17:30:00 -75.687955 0.019421 BFGS: 18 17:30:00 -75.688027 0.017506 BFGS: 19 17:30:00 -75.688038 0.017173 BFGS: 20 17:30:00 -75.688062 0.015808 BFGS: 21 17:30:00 -75.688098 0.015725 BFGS: 22 17:30:00 -75.688148 0.016159 BFGS: 23 17:30:00 -75.688176 0.008507 BFGS: 24 17:30:01 -75.688183 0.001720 BFGS: 25 17:30:01 -75.688183 0.000124 BFGS: 26 17:30:01 -75.688183 0.000011 BFGS: 27 17:30:01 -75.688183 0.000001 BFGS: 28 17:30:01 -75.688183 0.000000 BFGS: 29 17:30:01 -75.688183 0.000000 Minimization converged after 29 steps. Maximum force component: 3.3399921882046324e-09 eV/Angstrom Maximum stress component: 7.92919502227186e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.82878441 0.65756881 0.25 ] [0.34243119 0.17121559 0.25 ] [0.82878441 0.17121559 0.25 ] [0.17121559 0.34243119 0.75 ] [0.65756881 0.82878441 0.75 ] [0.17121559 0.82878441 0.75 ] [0.33333333 0.66666667 0.0636778 ] [0.66666667 0.33333333 0.5636778 ] [0.66666667 0.33333333 0.9363222 ] [0.33333333 0.66666667 0.4363222 ]] cellpar = Cell([[4.664698072792518, 4.007031980490271e-18, 1.1299975551167444e-38], [-2.332349036396259, 4.039747032022632, -5.732919104754548e-38], [-4.05136136104062e-37, -1.1412806131202718e-36, 7.585795052319156]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.88061133e-27 -6.63073013e-10 9.35021430e-32] [ 5.74238074e-10 3.31536507e-10 -3.11673810e-32] [-5.74238074e-10 3.31536507e-10 3.42841191e-31] [ 1.88061133e-27 6.63073013e-10 -1.24669524e-31] [-5.74238074e-10 -3.31536507e-10 1.24669524e-31] [ 5.74238074e-10 -3.31536507e-10 1.24669524e-31] [ 1.91656143e-32 5.02517296e-46 -3.33999219e-09] [ 1.78379658e-46 5.02500833e-46 -3.33999219e-09] [-1.78379658e-46 -5.02500833e-46 3.33999219e-09] [-7.66624572e-32 -5.02566687e-46 3.33999219e-09]] stress = [-2.78636086e-11 -2.78636086e-11 -7.92919502e-11 -3.48591889e-33 -9.30761528e-48 -8.37703888e-29] 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