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 14:25:55 -31.632281 0.9011 BFGS: 1 14:25:55 -31.666105 0.8505 BFGS: 2 14:25:55 -31.778911 0.6526 BFGS: 3 14:25:55 -31.861240 0.4417 BFGS: 4 14:25:55 -31.910074 0.2040 BFGS: 5 14:25:55 -31.921663 0.0289 BFGS: 6 14:25:55 -31.921880 0.0017 BFGS: 7 14:25:55 -31.921881 0.0000 BFGS: 8 14:25:55 -31.921881 0.0000 Minimization converged after 8 steps. Maximum force component: 2.1686842399479448e-32 eV/Angstrom Maximum stress component: 8.294830395795384e-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 2.05241837e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.69185515259821, 1.4427078173853481e-32, -9.179779575456288e-33], [1.0117174999435308e-32, 4.69185515259821, -2.6368154287253713e-18], [-1.440433723655034e-32, -2.6368154287253705e-18, 4.69185515259821]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.16868424e-32 -6.66853005e-65 4.24310697e-65] [ 1.16909822e-65 5.42171060e-33 -3.04699308e-51] [ 2.07839683e-65 9.63859662e-33 -5.41687658e-51] [-1.10966978e-65 -2.03132872e-51 3.61447373e-33] [-2.95911940e-65 -5.41687658e-51 9.63859662e-33]] stress = [ 8.29483040e-11 8.29483040e-11 8.29483040e-11 1.55645081e-26 2.33302840e-35 -1.74275765e-53] energy per atom = -3.990235064121638 =============================================== ==== 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 14:25:57 -20.992321 3.4013 BFGS: 1 14:25:57 -21.498433 3.5448 BFGS: 2 14:25:57 -22.041866 3.7017 BFGS: 3 14:25:57 -22.608784 3.8551 BFGS: 4 14:25:57 -23.197218 3.9848 BFGS: 5 14:25:57 -23.801798 4.0662 BFGS: 6 14:25:57 -24.413528 4.0769 BFGS: 7 14:25:57 -25.020638 4.0037 BFGS: 8 14:25:57 -25.610549 3.8495 BFGS: 9 14:25:57 -26.172473 3.6353 BFGS: 10 14:25:57 -26.699835 3.3951 BFGS: 11 14:25:57 -27.191648 3.1676 BFGS: 12 14:25:57 -27.652386 2.9852 BFGS: 13 14:25:57 -28.090451 2.8670 BFGS: 14 14:25:57 -28.515804 2.8146 BFGS: 15 14:25:57 -28.937416 2.8135 BFGS: 16 14:25:57 -29.361027 2.8356 BFGS: 17 14:25:57 -29.787382 2.8432 BFGS: 18 14:25:57 -30.211113 2.7935 BFGS: 19 14:25:57 -30.620607 2.6477 BFGS: 20 14:25:57 -30.999306 2.3806 BFGS: 21 14:25:57 -31.328630 1.9916 BFGS: 22 14:25:57 -31.592061 1.5088 BFGS: 23 14:25:57 -31.779043 0.9817 BFGS: 24 14:25:57 -31.887195 0.4666 BFGS: 25 14:25:57 -31.921480 0.0477 BFGS: 26 14:25:57 -31.921878 0.0038 BFGS: 27 14:25:57 -31.921881 0.0000 BFGS: 28 14:25:57 -31.921881 0.0000 Minimization converged after 28 steps. Maximum force component: 4.337368480305965e-32 eV/Angstrom Maximum stress component: 4.339086076316661e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 3.94064328e-33] [1.81810176e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6918551530418, -7.06699050374788e-33, -1.9651056409131124e-32], [-2.575029329086601e-32, 4.6918551530418, -5.899550095462485e-17], [2.2654687339690416e-32, -5.899550095462494e-17, 4.6918551530418]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.92771932e-32 -1.50603072e-33 -1.20482458e-33] [ 3.85543865e-32 1.80723687e-33 -2.27242404e-50] [ 2.40964916e-33 -2.40964916e-32 1.20482458e-33] [-1.80723687e-33 4.33736848e-32 -5.45381769e-49] [ 1.20482458e-33 2.42391897e-49 -1.92771932e-32] [-1.20482458e-33 -4.84783795e-49 3.85543865e-32]] stress = [ 4.33908608e-10 4.33908608e-10 4.33908608e-10 1.64210186e-26 -4.66605680e-35 -5.83065260e-52] energy per atom = -3.990235064121612 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0