element(s): ['Co', 'Cr'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7391'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Cr'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7391, 0, 0], [0, 3.7391, 0], [0, 0, 3.7391]] ========================================= Step Time Energy fmax BFGS: 0 11:35:39 -16.734552 1.932840 BFGS: 1 11:35:39 -16.888970 1.789427 BFGS: 2 11:35:39 -17.132693 1.441463 BFGS: 3 11:35:39 -17.314354 0.955893 BFGS: 4 11:35:39 -17.413547 0.354433 BFGS: 5 11:35:39 -17.428639 0.010167 BFGS: 6 11:35:39 -17.428652 0.000394 BFGS: 7 11:35:39 -17.428652 0.000001 BFGS: 8 11:35:39 -17.428652 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.457663472651096e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Cr'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.34461648e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.5463290353061745, -6.0347032965071096e-33, 7.282513670004459e-33], [-7.315015559683097e-32, 3.5463290353061745, 8.937408436638813e-18], [5.704733121982129e-33, 8.937408436638829e-18, 3.5463290353061745]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.45766347e-12 -8.45766347e-12 -8.45766347e-12 4.39374822e-28 -3.26693993e-34 -4.54303961e-52] energy per atom = -4.357163022147093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0