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 16:55:39 -29.185378 1.205036 BFGS: 1 16:55:39 -29.240780 1.179231 BFGS: 2 16:55:39 -29.400243 1.167521 BFGS: 3 16:55:39 -29.565289 1.240257 BFGS: 4 16:55:39 -29.744762 1.387697 BFGS: 5 16:55:39 -29.945693 1.599208 BFGS: 6 16:55:39 -30.172960 1.857455 BFGS: 7 16:55:39 -30.428543 2.135912 BFGS: 8 16:55:39 -30.710805 2.395410 BFGS: 9 16:55:40 -31.013026 2.575716 BFGS: 10 16:55:40 -31.321144 2.590160 BFGS: 11 16:55:40 -31.611157 2.337155 BFGS: 12 16:55:40 -31.853747 1.851615 BFGS: 13 16:55:40 -32.029107 1.235354 BFGS: 14 16:55:40 -32.127397 0.557899 BFGS: 15 16:55:40 -32.149612 0.159007 BFGS: 16 16:55:40 -32.149950 0.164188 BFGS: 17 16:55:40 -32.160331 0.353412 BFGS: 18 16:55:40 -32.171817 0.554317 BFGS: 19 16:55:40 -32.188375 0.745099 BFGS: 20 16:55:40 -32.213397 0.911453 BFGS: 21 16:55:40 -32.247404 1.047116 BFGS: 22 16:55:40 -32.289044 1.147384 BFGS: 23 16:55:41 -32.336193 1.208122 BFGS: 24 16:55:41 -32.386442 1.226662 BFGS: 25 16:55:41 -32.437319 1.202590 BFGS: 26 16:55:41 -32.486527 1.137207 BFGS: 27 16:55:41 -32.532193 1.031116 BFGS: 28 16:55:41 -32.572529 0.887710 BFGS: 29 16:55:41 -32.605957 0.712662 BFGS: 30 16:55:41 -32.631213 0.513067 BFGS: 31 16:55:41 -32.647391 0.296021 BFGS: 32 16:55:41 -32.653917 0.088051 BFGS: 33 16:55:41 -32.654138 0.067879 BFGS: 34 16:55:41 -32.654283 0.046188 BFGS: 35 16:55:41 -32.654449 0.009744 BFGS: 36 16:55:41 -32.654481 0.005686 BFGS: 37 16:55:41 -32.654484 0.000861 BFGS: 38 16:55:41 -32.654485 0.000077 BFGS: 39 16:55:41 -32.654485 0.000002 BFGS: 40 16:55:41 -32.654485 0.000000 BFGS: 41 16:55:41 -32.654485 0.000000 Minimization converged after 41 steps. Maximum force component: 1.65264333518051e-30 eV/Angstrom Maximum stress component: 3.859150190129994e-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] [3.50617863e-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 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.05957717e-34]] cellpar = Cell([[3.758422196372443, 2.0680796725673873e-36, -5.10090578201728e-32], [5.945857482609688e-36, 3.758422196372444, -9.095625313003627e-18], [2.974790911190314e-32, -7.983387201588488e-18, 7.55371020909884]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.31630651e-32 4.63261303e-32 9.31066668e-31] [ 2.31630651e-32 -1.27923698e-48 1.21038667e-30] [ 6.50841538e-63 -1.74665049e-48 1.65264334e-30] [ 4.63261303e-32 2.31630651e-32 -6.28470001e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.66328894e-11 -2.66328894e-11 -3.85915019e-11 -1.41474975e-27 -2.17082383e-34 2.36403065e-52] 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