element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 17:43:14 -31.632281 0.901133 BFGS: 1 17:43:14 -31.666105 0.850509 BFGS: 2 17:43:14 -31.778911 0.652623 BFGS: 3 17:43:14 -31.861240 0.441697 BFGS: 4 17:43:14 -31.910074 0.203999 BFGS: 5 17:43:14 -31.921663 0.028900 BFGS: 6 17:43:14 -31.921880 0.001665 BFGS: 7 17:43:14 -31.921881 0.000012 BFGS: 8 17:43:14 -31.921881 0.000000 Minimization converged after 8 steps. Maximum force component: 1.9277193243981734e-32 eV/Angstrom Maximum stress component: 8.294882565281875e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.20967349e-35] [5.00000000e-01 7.50000000e-01 3.28386940e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.00932676e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.691855152598211, 3.1768914070732925e-33, 2.520293373966942e-33], [3.187142851096936e-33, 4.691855152598211, -6.5380203429069175e-18], [-1.92670343099084e-33, -6.538020342906905e-18, 4.691855152598211]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.92771932e-32 -1.92771932e-32 2.68624409e-50] [-1.92771932e-32 -2.68624409e-50 1.92771932e-32] [ 2.10110073e-65 1.92771932e-32 -1.92771932e-32] [ 1.92771932e-32 -1.92771932e-32 2.68624409e-50] [-1.92771932e-32 -1.30527366e-65 -1.03550048e-65] [ 1.30948562e-65 1.92771932e-32 -2.68624409e-50]] stress = [8.29488257e-11 8.29488257e-11 8.29488257e-11 2.87069829e-28 9.33211361e-35 1.23059565e-52] energy per atom = -3.9902350641216406 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 17:43:17 -20.992321 3.401324 BFGS: 1 17:43:17 -21.498433 3.544776 BFGS: 2 17:43:17 -22.041866 3.701730 BFGS: 3 17:43:17 -22.608784 3.855095 BFGS: 4 17:43:17 -23.197218 3.984750 BFGS: 5 17:43:17 -23.801798 4.066227 BFGS: 6 17:43:17 -24.413528 4.076864 BFGS: 7 17:43:17 -25.020638 4.003658 BFGS: 8 17:43:17 -25.610549 3.849547 BFGS: 9 17:43:17 -26.172473 3.635300 BFGS: 10 17:43:17 -26.699835 3.395115 BFGS: 11 17:43:17 -27.191648 3.167555 BFGS: 12 17:43:17 -27.652386 2.985236 BFGS: 13 17:43:17 -28.090451 2.866985 BFGS: 14 17:43:17 -28.515804 2.814589 BFGS: 15 17:43:17 -28.937416 2.813487 BFGS: 16 17:43:17 -29.361027 2.835613 BFGS: 17 17:43:17 -29.787382 2.843157 BFGS: 18 17:43:17 -30.211113 2.793536 BFGS: 19 17:43:17 -30.620607 2.647652 BFGS: 20 17:43:17 -30.999306 2.380556 BFGS: 21 17:43:17 -31.328630 1.991640 BFGS: 22 17:43:17 -31.592061 1.508777 BFGS: 23 17:43:17 -31.779043 0.981716 BFGS: 24 17:43:17 -31.887195 0.466591 BFGS: 25 17:43:17 -31.921480 0.047707 BFGS: 26 17:43:17 -31.921878 0.003838 BFGS: 27 17:43:17 -31.921881 0.000041 BFGS: 28 17:43:17 -31.921881 0.000000 Minimization converged after 28 steps. Maximum force component: 4.819298311451072e-32 eV/Angstrom Maximum stress component: 4.3390868215950405e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.23145102e-34 5.00000000e-01] [7.50000000e-01 4.10483675e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.23145102e-34] [5.00000000e-01 7.50000000e-01 3.28386940e-34] [4.00451742e-36 5.00000000e-01 2.50000000e-01] [1.80242467e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6918551530418, -2.9516207213552964e-33, -1.059776957995232e-32], [-3.226973592259794e-32, 4.6918551530418, -3.0528554985574553e-18], [1.4300060327181652e-32, -3.052855498557479e-18, 4.6918551530418]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.65061407e-32 6.27155821e-51 -9.63859662e-33] [-4.81929831e-32 3.03179452e-65 1.08856329e-64] [-1.92771932e-32 9.63859662e-33 -6.27155821e-51] [ 1.92771932e-32 -4.81929831e-33 -9.63859662e-33] [-9.63859662e-33 -1.92771932e-32 4.81929831e-33] [-2.93769754e-65 6.27155821e-51 -9.63859662e-33]] stress = [ 4.33908682e-10 4.33908682e-10 4.33908682e-10 -2.64203056e-26 -1.86642272e-34 5.14144122e-51] energy per atom = -3.990235064121613 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0