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 09:22:51 -16.734552 1.932840 BFGS: 1 09:22:51 -16.888970 1.789427 BFGS: 2 09:22:51 -17.132693 1.441463 BFGS: 3 09:22:51 -17.314354 0.955893 BFGS: 4 09:22:51 -17.413547 0.354433 BFGS: 5 09:22:51 -17.428639 0.010167 BFGS: 6 09:22:51 -17.428652 0.000394 BFGS: 7 09:22:51 -17.428652 0.000001 BFGS: 8 09:22:51 -17.428652 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.456482518372049e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Cr'] basis = [[1.15763838e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.5463290353061754, -6.90197724307153e-33, 5.4643555372650354e-33], [-1.5012197944572423e-32, 3.5463290353061754, 2.482554532383425e-17], [-5.489774010131429e-33, 2.4825545323834254e-17, 3.5463290353061754]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.45648252e-12 -8.45648252e-12 -8.45648252e-12 8.04951271e-30 4.08367491e-35 2.53224292e-52] energy per atom = -4.357163022147095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0