element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 03:11:15 -29.185378 1.2050 BFGS: 1 03:11:15 -29.240780 1.1792 BFGS: 2 03:11:15 -29.400243 1.1675 BFGS: 3 03:11:15 -29.565289 1.2403 BFGS: 4 03:11:15 -29.744762 1.3877 BFGS: 5 03:11:15 -29.945693 1.5992 BFGS: 6 03:11:15 -30.172960 1.8575 BFGS: 7 03:11:15 -30.428543 2.1359 BFGS: 8 03:11:15 -30.710805 2.3954 BFGS: 9 03:11:15 -31.013026 2.5757 BFGS: 10 03:11:15 -31.321144 2.5902 BFGS: 11 03:11:15 -31.611157 2.3372 BFGS: 12 03:11:15 -31.853747 1.8516 BFGS: 13 03:11:15 -32.029107 1.2354 BFGS: 14 03:11:15 -32.127397 0.5579 BFGS: 15 03:11:15 -32.149612 0.1590 BFGS: 16 03:11:15 -32.149950 0.1642 BFGS: 17 03:11:15 -32.160331 0.3534 BFGS: 18 03:11:15 -32.171817 0.5543 BFGS: 19 03:11:15 -32.188375 0.7451 BFGS: 20 03:11:15 -32.213397 0.9115 BFGS: 21 03:11:15 -32.247404 1.0471 BFGS: 22 03:11:15 -32.289044 1.1474 BFGS: 23 03:11:15 -32.336193 1.2081 BFGS: 24 03:11:15 -32.386442 1.2267 BFGS: 25 03:11:15 -32.437319 1.2026 BFGS: 26 03:11:15 -32.486527 1.1372 BFGS: 27 03:11:15 -32.532193 1.0311 BFGS: 28 03:11:15 -32.572529 0.8877 BFGS: 29 03:11:15 -32.605957 0.7127 BFGS: 30 03:11:15 -32.631213 0.5131 BFGS: 31 03:11:15 -32.647391 0.2960 BFGS: 32 03:11:15 -32.653917 0.0881 BFGS: 33 03:11:15 -32.654138 0.0679 BFGS: 34 03:11:15 -32.654283 0.0462 BFGS: 35 03:11:15 -32.654449 0.0097 BFGS: 36 03:11:15 -32.654481 0.0057 BFGS: 37 03:11:15 -32.654484 0.0009 BFGS: 38 03:11:15 -32.654485 0.0001 BFGS: 39 03:11:15 -32.654485 0.0000 BFGS: 40 03:11:15 -32.654485 0.0000 BFGS: 41 03:11:15 -32.654485 0.0000 Minimization converged after 41 steps. Maximum force component: 4.029772921170784e-31 eV/Angstrom Maximum stress component: 3.859364323401498e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.19383760e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.29568838e-32 7.50000000e-01] [1.82051864e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.15887246e-34]] cellpar = Cell([[3.7584221963724427, -1.2721306891444801e-36, 4.3188363075755014e-32], [8.448772414590356e-37, 3.758422196372444, -6.573019283443542e-17], [-2.9893774168821586e-33, -1.1978999337381314e-16, 7.553710209098837]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.31630651e-32 4.34307471e-33 2.32766667e-31] [ 1.15815326e-32 -2.21478850e-48 1.39660000e-31] [ 2.31630651e-32 -4.34307471e-33 4.02977292e-31] [ 5.79076628e-33 1.15815326e-32 -4.65533334e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.66343970e-11 -2.66343970e-11 -3.85936432e-11 -2.89752201e-27 -5.42705957e-35 -6.14344802e-51] energy per atom = -4.081810569639194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0