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 15:17:09 -29.557704 0.885702 BFGS: 1 15:17:09 -29.589396 0.783732 BFGS: 2 15:17:09 -29.675604 0.360435 BFGS: 3 15:17:09 -29.697290 0.024587 BFGS: 4 15:17:09 -29.697387 0.000666 BFGS: 5 15:17:09 -29.697387 0.000001 BFGS: 6 15:17:09 -29.697387 0.000000 Minimization converged after 6 steps. Maximum force component: 1.8564160988328539e-32 eV/Angstrom Maximum stress component: 4.697239801361004e-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 2.13124987e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.66406233e-36] [5.00000000e-01 7.50000000e-01 2.13124987e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.73542149e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.518311005360926, -1.6487710078807043e-32, 3.974931132778437e-33], [-2.683917528903547e-32, 4.518311005360926, -4.328673367132689e-19], [-5.51557105856243e-33, -4.3286733671325844e-19, 4.518311005360926]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.85641610e-32 -6.77422391e-65 1.63316030e-65] [ 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] [-2.26615541e-65 -1.77850062e-51 1.85641610e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.69723980e-12 -4.69723980e-12 -4.69723980e-12 -1.09408767e-28 1.00627566e-34 6.45083608e-52] energy per atom = -3.712173398736693 =============================================== ==== 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 15:17:11 -17.806533 2.315254 BFGS: 1 15:17:11 -18.035714 2.304278 BFGS: 2 15:17:11 -18.380147 2.288558 BFGS: 3 15:17:11 -18.723181 2.288942 BFGS: 4 15:17:11 -19.067901 2.310562 BFGS: 5 15:17:11 -19.417125 2.348006 BFGS: 6 15:17:11 -19.772938 2.398242 BFGS: 7 15:17:11 -20.137244 2.461449 BFGS: 8 15:17:11 -20.512100 2.539192 BFGS: 9 15:17:11 -20.899799 2.632747 BFGS: 10 15:17:11 -21.302314 2.734620 BFGS: 11 15:17:11 -21.719912 2.831773 BFGS: 12 15:17:11 -22.151375 2.919543 BFGS: 13 15:17:11 -22.595793 3.007247 BFGS: 14 15:17:11 -23.053917 3.102318 BFGS: 15 15:17:11 -23.526865 3.204920 BFGS: 16 15:17:11 -24.015537 3.308148 BFGS: 17 15:17:11 -24.518125 3.388203 BFGS: 18 15:17:11 -25.030510 3.438743 BFGS: 19 15:17:11 -25.548331 3.460948 BFGS: 20 15:17:11 -26.067422 3.455132 BFGS: 21 15:17:11 -26.582894 3.410828 BFGS: 22 15:17:11 -27.088569 3.324575 BFGS: 23 15:17:11 -27.577875 3.190007 BFGS: 24 15:17:11 -28.042478 2.993722 BFGS: 25 15:17:11 -28.472622 2.729443 BFGS: 26 15:17:11 -28.857111 2.382693 BFGS: 27 15:17:11 -29.183174 1.950780 BFGS: 28 15:17:11 -29.438166 1.436336 BFGS: 29 15:17:11 -29.610870 0.856202 BFGS: 30 15:17:11 -29.692106 0.217593 BFGS: 31 15:17:11 -29.697370 0.012704 BFGS: 32 15:17:11 -29.697387 0.000166 BFGS: 33 15:17:11 -29.697387 0.000000 BFGS: 34 15:17:11 -29.697387 0.000000 Minimization converged after 34 steps. Maximum force component: 1.113849659300532e-31 eV/Angstrom Maximum stress component: 8.45857375444276e-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 2.04599987e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.44551852e-36 5.00000000e-01 2.50000000e-01] [7.40071173e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.51831100536425, 3.2318501613341403e-32, 3.0937217577239955e-32], [5.895543467003915e-32, 4.51831100536425, 4.5541326669211025e-17], [-5.898044439999345e-32, 4.5541326669211086e-17, 4.51831100536425]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.71283220e-32 2.32052012e-33 2.33891746e-50] [-9.08609187e-65 -2.32052012e-33 4.64104025e-33] [ 9.08326607e-64 7.42566440e-32 4.64104025e-33] [ 2.32052012e-33 -1.11384966e-31 -1.12268038e-48] [ 4.64104025e-33 2.32052012e-33 -1.11384966e-31] [-9.08763321e-64 4.64104025e-33 7.42566440e-32]] stress = [-8.45857375e-14 -8.45857375e-14 -8.45857375e-14 -8.72274293e-30 3.01882697e-34 1.44086148e-50] energy per atom = -3.7121733987366885 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0