element(s): ['Cr', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5911'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 16:52:04 -97.453348 0.017669 BFGS: 1 16:52:05 -97.453361 0.017317 BFGS: 2 16:52:05 -97.453686 0.000144 BFGS: 3 16:52:05 -97.453686 0.000001 BFGS: 4 16:52:06 -97.453686 0.000000 Minimization converged after 4 steps. Maximum force component: 2.165288912754581e-31 eV/Angstrom Maximum stress component: 8.133180773404469e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.13581409e-34 5.09205181e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.41976643e-34 5.00000000e-01 4.83210242e-34] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.587591495810101, -7.796155480416601e-35, -6.45974597937831e-34], [-6.236959702205384e-34, 6.587591495810101, -7.403411885236603e-22], [1.7114920967976018e-32, -7.403411885249075e-22, 6.587591495810101]]) forces = [[ 4.05991671e-32 -5.41322228e-32 2.70661114e-32] [ 6.76652785e-32 -4.05991671e-32 1.08264446e-31] [-4.05991671e-32 -6.76652785e-33 6.76652785e-33] [-1.35330557e-32 -1.35330557e-32 -1.08264446e-31] [ 5.41322228e-32 -1.21797501e-31 1.35330557e-32] [ 1.35330557e-32 1.35330557e-31 5.41322228e-32] [-4.05991671e-32 -8.79648621e-32 -1.35330557e-32] [-4.05991671e-32 -5.41322228e-32 6.76652785e-32] [-2.70661114e-32 4.05991671e-32 1.35330557e-31] [ 6.76652785e-32 9.47313899e-32 8.11983342e-32] [-1.35330557e-32 -3.38326393e-32 8.11983342e-32] [-1.35330557e-32 1.35330557e-32 2.70661114e-32] [-6.76652785e-32 -6.76652785e-32 6.76652785e-32] [-8.11983342e-32 1.21797501e-31 -4.05991671e-32] [-2.70661114e-32 -2.16528891e-31 -2.70661114e-32] [-6.76652785e-33 -4.73656950e-32 2.70661114e-32] [ 1.26872397e-32 -3.38326393e-33 1.06784268e-32] [ 3.38326393e-33 -1.35330557e-32 -2.96035594e-33] [-5.07489589e-33 2.02995836e-32 9.72688379e-33] [-5.07489589e-33 1.60705036e-32 -7.61234383e-33] [ 1.35330557e-32 8.45815982e-33 -6.76652785e-33] [ 1.35330557e-32 8.45815982e-33 1.69163196e-33] [ 6.76652785e-33 -7.60450807e-55 6.76652785e-33] [-1.69163196e-32 -1.35330557e-32 -1.69163196e-33]] stress = [8.13318077e-12 8.13318077e-12 8.13318077e-12 3.83505024e-27 3.37287897e-34 3.97204501e-50] energy per atom = -4.060570241618272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0