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: Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_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 16:44:24 -31.176160 0.799709 BFGS: 1 16:44:24 -31.203039 0.769397 BFGS: 2 16:44:24 -31.310539 0.672407 BFGS: 3 16:44:24 -31.406673 0.612141 BFGS: 4 16:44:24 -31.493067 0.534157 BFGS: 5 16:44:24 -31.562925 0.375104 BFGS: 6 16:44:25 -31.599295 0.090907 BFGS: 7 16:44:25 -31.600972 0.022725 BFGS: 8 16:44:25 -31.601077 0.000812 BFGS: 9 16:44:25 -31.601077 0.000006 BFGS: 10 16:44:25 -31.601077 0.000000 Minimization converged after 10 steps. Maximum force component: 4.37628427921955e-32 eV/Angstrom Maximum stress component: 1.5121162462390668e-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 3.25466782e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.78145144e-49 5.00000000e-01 2.50000000e-01] [1.12847458e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.733951482301463, -3.8085870950872566e-32, -6.494637604460388e-33], [-4.222388538702294e-32, 4.733951482301463, 2.697704599354712e-17], [8.763483201630748e-33, 2.6977045993547102e-17, 4.733951482301463]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.86253809e-33 9.72507618e-33 5.54196274e-50] [ 4.37628428e-32 -4.86253809e-33 -9.72507618e-33] [ 3.64969425e-64 -3.89003047e-32 9.72507618e-33] [-9.72507618e-33 -2.77098137e-50 -4.86253809e-33] [ 9.72507618e-33 -1.10839255e-49 -1.94501524e-32] [-4.86253809e-33 -4.86253809e-33 1.94501524e-32]] stress = [1.51211625e-10 1.51211625e-10 1.51211625e-10 3.87496186e-27 4.58344061e-35 8.65250287e-52] energy per atom = -3.950134581790037 =============================================== ==== 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 16:44:27 -20.902124 3.076831 BFGS: 1 16:44:27 -21.312404 3.149750 BFGS: 2 16:44:27 -21.792068 3.247157 BFGS: 3 16:44:27 -22.286417 3.341830 BFGS: 4 16:44:27 -22.795890 3.468256 BFGS: 5 16:44:27 -23.332367 3.697685 BFGS: 6 16:44:28 -23.905909 3.942296 BFGS: 7 16:44:28 -24.510892 4.104922 BFGS: 8 16:44:28 -25.131003 4.141798 BFGS: 9 16:44:28 -25.747492 4.060525 BFGS: 10 16:44:28 -26.344878 3.893820 BFGS: 11 16:44:28 -26.913297 3.680319 BFGS: 12 16:44:28 -27.448284 3.452446 BFGS: 13 16:44:28 -27.949412 3.231687 BFGS: 14 16:44:28 -28.419410 3.049016 BFGS: 15 16:44:28 -28.869187 2.961194 BFGS: 16 16:44:28 -29.309696 2.912067 BFGS: 17 16:44:28 -29.741222 2.832320 BFGS: 18 16:44:28 -30.155996 2.686118 BFGS: 19 16:44:28 -30.544361 2.486609 BFGS: 20 16:44:28 -30.900253 2.240210 BFGS: 21 16:44:28 -31.205762 1.794937 BFGS: 22 16:44:29 -31.431888 1.215261 BFGS: 23 16:44:29 -31.565382 0.550317 BFGS: 24 16:44:29 -31.600867 0.039141 BFGS: 25 16:44:29 -31.601074 0.004560 BFGS: 26 16:44:29 -31.601077 0.000051 BFGS: 27 16:44:29 -31.601077 0.000000 BFGS: 28 16:44:29 -31.601077 0.000000 Minimization converged after 28 steps. Maximum force component: 3.8900304702926096e-32 eV/Angstrom Maximum stress component: 6.868625971948373e-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 8.13666955e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.13666955e-35] [5.00000000e-01 7.50000000e-01 3.25466782e-34] [3.38934175e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.733951482149627, -2.944047022416392e-32, -2.152213368338965e-33], [-3.6810329406366317e-32, 4.733951482149627, -6.513550075307576e-18], [9.084547227397568e-34, -6.513550075307573e-18, 4.733951482149627]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.89003047e-32 -9.72507618e-33 -9.72507618e-33] [-3.89003047e-32 -9.72507618e-33 9.72507618e-33] [-9.72507618e-33 -3.89003047e-32 -9.72507618e-33] [ 4.86253809e-33 3.89003047e-32 -9.72507618e-33] [-9.72507618e-33 -9.72507618e-33 1.33809505e-50] [-9.72507618e-33 9.72507618e-33 -1.33809505e-50]] stress = [6.86862597e-14 6.86862597e-14 6.86862597e-14 4.20164941e-31 2.75006437e-34 2.98625982e-54] energy per atom = -3.950134581790031 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0