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 17:29:52 -73.865981 1.665837 BFGS: 1 17:29:52 -73.982955 1.625850 BFGS: 2 17:29:53 -74.216186 1.539864 BFGS: 3 17:29:53 -74.434335 1.449667 BFGS: 4 17:29:54 -74.637711 1.353009 BFGS: 5 17:29:55 -74.825990 1.249450 BFGS: 6 17:29:55 -74.998544 1.138566 BFGS: 7 17:29:56 -75.154562 1.020224 BFGS: 8 17:29:57 -75.293128 0.894436 BFGS: 9 17:29:58 -75.413259 0.761092 BFGS: 10 17:29:58 -75.513821 0.618549 BFGS: 11 17:29:59 -75.593379 0.463933 BFGS: 12 17:30:00 -75.650446 0.299945 BFGS: 13 17:30:00 -75.681426 0.112271 BFGS: 14 17:30:01 -75.686202 0.092837 BFGS: 15 17:30:02 -75.687032 0.073577 BFGS: 16 17:30:02 -75.687870 0.024376 BFGS: 17 17:30:03 -75.687955 0.019421 BFGS: 18 17:30:03 -75.688027 0.017506 BFGS: 19 17:30:04 -75.688038 0.017173 BFGS: 20 17:30:05 -75.688062 0.015808 BFGS: 21 17:30:05 -75.688098 0.015725 BFGS: 22 17:30:06 -75.688148 0.016159 BFGS: 23 17:30:07 -75.688176 0.008507 BFGS: 24 17:30:07 -75.688183 0.001720 BFGS: 25 17:30:08 -75.688183 0.000124 BFGS: 26 17:30:08 -75.688183 0.000011 BFGS: 27 17:30:09 -75.688183 0.000001 BFGS: 28 17:30:10 -75.688183 0.000000 BFGS: 29 17:30:10 -75.688183 0.000000 Minimization converged after 29 steps. Maximum force component: 3.339999071587385e-09 eV/Angstrom Maximum stress component: 7.92925886899803e-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([[4.664698072792517, 1.0774717731302227e-17, -9.909252611979164e-38], [-2.3323490363962587, 4.03974703202263, 3.4510796552422616e-37], [-3.794192589433932e-37, 2.10488428469771e-36, 7.585795052319157]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.63905188e-26 -6.63109238e-10 -4.85153386e-47] [ 5.74269445e-10 3.31554619e-10 1.20584210e-47] [-5.74269445e-10 3.31554619e-10 1.24669524e-31] [-6.63905188e-26 6.63109238e-10 1.24669524e-31] [-5.74269445e-10 -3.31554619e-10 -1.24669524e-31] [ 5.74269445e-10 -3.31554619e-10 1.24669524e-31] [-9.58280715e-32 3.31958177e-32 -3.33999907e-09] [-1.24576493e-31 8.29895443e-32 -3.33999907e-09] [ 5.74968429e-32 -3.31958177e-32 3.33999907e-09] [-7.66624572e-32 9.26596122e-46 3.33999907e-09]] stress = [-2.78645326e-11 -2.78645326e-11 -7.92925887e-11 -8.04442820e-34 -4.64445279e-34 4.25850070e-27] energy per atom = -6.3073486136364885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0