element(s): ['Cr'] AFLOW prototype label: A_hP2_194_c 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: ['3.0849', '1.6535058'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0849, 0, 0], [-1.54245, 2.6716017681346, 0], [0, 0, 5.1009]] ========================================= Step Time Energy fmax BFGS: 0 14:51:28 -6.592121 2.4417 BFGS: 1 14:51:28 -6.828196 2.2665 BFGS: 2 14:51:28 -7.126367 1.9693 BFGS: 3 14:51:28 -7.374137 1.7526 BFGS: 4 14:51:28 -7.590227 1.6241 BFGS: 5 14:51:28 -7.795164 1.4519 BFGS: 6 14:51:28 -8.007641 1.6099 BFGS: 7 14:51:28 -8.200318 1.3562 BFGS: 8 14:51:28 -8.315007 0.4950 BFGS: 9 14:51:28 -8.324882 0.2850 BFGS: 10 14:51:28 -8.327508 0.0570 BFGS: 11 14:51:28 -8.327605 0.0356 BFGS: 12 14:51:28 -8.327671 0.0143 BFGS: 13 14:51:28 -8.327690 0.0071 BFGS: 14 14:51:28 -8.327692 0.0011 BFGS: 15 14:51:28 -8.327692 0.0001 BFGS: 16 14:51:28 -8.327692 0.0000 BFGS: 17 14:51:28 -8.327692 0.0000 BFGS: 18 14:51:28 -8.327692 0.0000 Minimization converged after 18 steps. Maximum force component: 7.162022387575398e-32 eV/Angstrom Maximum stress component: 2.3632062423255755e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.4902240855199005, 3.484306422161315e-17, 4.329840879512965e-36], [-1.2451120427599502, 2.156597319176105, 6.437303800641593e-36], [1.3123812042138697e-35, -1.6866283340442575e-35, 4.141267100163523]]) forces = [[ 7.16202239e-32 -5.31642285e-32 6.80600774e-32] [-7.16202239e-32 5.31642285e-32 -6.80600774e-32]] stress = [ 2.36320624e-10 2.36320624e-10 1.06850094e-10 -8.70594663e-45 -4.13628902e-45 5.96653902e-26] energy per atom = -4.163846005737418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0