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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 17:43:15 -29.557704 0.885702 BFGS: 1 17:43:15 -29.589396 0.783732 BFGS: 2 17:43:15 -29.675604 0.360435 BFGS: 3 17:43:15 -29.697290 0.024587 BFGS: 4 17:43:15 -29.697387 0.000666 BFGS: 5 17:43:15 -29.697387 0.000001 BFGS: 6 17:43:15 -29.697387 0.000000 Minimization converged after 6 steps. Maximum force component: 5.569248296498564e-32 eV/Angstrom Maximum stress component: 4.6948679086674595e-12 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 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.73542149e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5183110053609274, -4.087002221756498e-33, -9.454073339755647e-33], [1.827283176574107e-33, 4.5183110053609274, -1.0028918692208684e-18], [9.798647151965465e-33, -1.0028918692208913e-18, 4.5183110053609274]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.56924830e-32 5.03761918e-65 1.16530451e-64] [ 3.71283220e-32 -3.35841278e-65 -7.76869672e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.05184340e-65 8.24106446e-51 -3.71283220e-32] [-8.05184340e-65 8.24106446e-51 -3.71283220e-32]] stress = [-4.69486791e-12 -4.69486791e-12 -4.69486791e-12 -2.16454575e-29 -1.50941349e-34 -2.63118252e-52] energy per atom = -3.7121733987366956 =============================================== ==== 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 17:43:18 -17.806533 2.315254 BFGS: 1 17:43:18 -18.035714 2.304278 BFGS: 2 17:43:18 -18.380147 2.288558 BFGS: 3 17:43:18 -18.723181 2.288942 BFGS: 4 17:43:18 -19.067901 2.310562 BFGS: 5 17:43:18 -19.417125 2.348006 BFGS: 6 17:43:18 -19.772938 2.398242 BFGS: 7 17:43:18 -20.137244 2.461449 BFGS: 8 17:43:18 -20.512100 2.539192 BFGS: 9 17:43:18 -20.899799 2.632747 BFGS: 10 17:43:18 -21.302314 2.734620 BFGS: 11 17:43:18 -21.719912 2.831773 BFGS: 12 17:43:18 -22.151375 2.919543 BFGS: 13 17:43:18 -22.595793 3.007247 BFGS: 14 17:43:18 -23.053917 3.102318 BFGS: 15 17:43:18 -23.526865 3.204920 BFGS: 16 17:43:18 -24.015537 3.308148 BFGS: 17 17:43:18 -24.518125 3.388203 BFGS: 18 17:43:18 -25.030510 3.438743 BFGS: 19 17:43:18 -25.548331 3.460948 BFGS: 20 17:43:18 -26.067422 3.455132 BFGS: 21 17:43:18 -26.582894 3.410828 BFGS: 22 17:43:18 -27.088569 3.324575 BFGS: 23 17:43:18 -27.577875 3.190007 BFGS: 24 17:43:18 -28.042478 2.993722 BFGS: 25 17:43:18 -28.472622 2.729443 BFGS: 26 17:43:18 -28.857111 2.382693 BFGS: 27 17:43:18 -29.183174 1.950780 BFGS: 28 17:43:18 -29.438166 1.436336 BFGS: 29 17:43:18 -29.610870 0.856202 BFGS: 30 17:43:18 -29.692106 0.217593 BFGS: 31 17:43:18 -29.697370 0.012704 BFGS: 32 17:43:18 -29.697387 0.000166 BFGS: 33 17:43:18 -29.697387 0.000000 BFGS: 34 17:43:18 -29.697387 0.000000 Minimization converged after 34 steps. Maximum force component: 2.9702657581347518e-31 eV/Angstrom Maximum stress component: 8.436106570606874e-14 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 2.04599987e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.51831100536425, -9.422622789416726e-33, -2.3649017190141698e-32], [-8.258046409127167e-32, 4.51831100536425, 2.036597860725685e-17], [-1.1037988346170443e-32, 2.0365978607256853e-17, 4.51831100536425]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.48513288e-31 -4.18383446e-50 -9.28208049e-33] [-1.48513288e-31 -2.92868412e-49 -6.49745635e-32] [-9.28208049e-33 -2.97026576e-31 -3.71283220e-32] [-6.49745635e-32 2.97026576e-31 3.71283220e-32] [-1.85641610e-32 -1.33882703e-48 -2.97026576e-31] [-3.71283220e-32 -1.85641610e-32 2.97026576e-31]] stress = [-8.43610657e-14 -8.43610657e-14 -8.43610657e-14 1.62676196e-29 -4.02510263e-34 3.96736737e-50] energy per atom = -3.712173398736687 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0