element(s): ['U'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.9646', '2.0039128', '1.7224921', '0.10635238'] Parameter values for parameter set 1: ['3.38', '1.7635799', '1.6884024', '0.14768057'] model name: MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.10635238 0.25 ]] spacegroup = 63 cell = [[2.9646, 0, 0], [0, 5.9408, 0], [0, 0, 5.1065]] ========================================= Step Time Energy fmax BFGS: 0 09:41:56 -20.425954 1.542334 BFGS: 1 09:41:56 -20.502304 1.432775 BFGS: 2 09:41:56 -20.650147 1.214154 BFGS: 3 09:41:56 -20.757973 0.963651 BFGS: 4 09:41:56 -20.825446 0.683004 BFGS: 5 09:41:56 -20.858792 0.543052 BFGS: 6 09:41:56 -20.875311 0.755187 BFGS: 7 09:41:56 -20.904596 0.874920 BFGS: 8 09:41:56 -20.939610 0.813441 BFGS: 9 09:41:56 -20.978875 0.580949 BFGS: 10 09:41:56 -21.004225 0.307060 BFGS: 11 09:41:56 -21.015903 0.171674 BFGS: 12 09:41:56 -21.018404 0.223007 BFGS: 13 09:41:56 -21.021673 0.260574 BFGS: 14 09:41:56 -21.028665 0.283208 BFGS: 15 09:41:56 -21.038212 0.249812 BFGS: 16 09:41:56 -21.046295 0.181496 BFGS: 17 09:41:56 -21.050267 0.118706 BFGS: 18 09:41:56 -21.051399 0.089862 BFGS: 19 09:41:56 -21.053968 0.117611 BFGS: 20 09:41:56 -21.054564 0.125218 BFGS: 21 09:41:56 -21.055128 0.089979 BFGS: 22 09:41:56 -21.055489 0.052533 BFGS: 23 09:41:56 -21.055853 0.059385 BFGS: 24 09:41:56 -21.056293 0.052108 BFGS: 25 09:41:56 -21.056602 0.026527 BFGS: 26 09:41:56 -21.056690 0.008820 BFGS: 27 09:41:56 -21.056696 0.001228 BFGS: 28 09:41:56 -21.056697 0.000090 BFGS: 29 09:41:56 -21.056697 0.000013 BFGS: 30 09:41:56 -21.056697 0.000003 BFGS: 31 09:41:56 -21.056697 0.000000 BFGS: 32 09:41:56 -21.056697 0.000000 BFGS: 33 09:41:56 -21.056697 0.000000 Minimization converged after 33 steps. Maximum force component: 2.4131048548259315e-10 eV/Angstrom Maximum stress component: 1.2365678851466647e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0.16666667 0.25 ] [0. 0.83333333 0.75 ] [0.5 0.66666667 0.25 ] [0.5 0.33333333 0.75 ]] cellpar = Cell([[3.02237874156819, 1.0948909003518781e-36, 0.0], [-5.7671869443162535e-36, 5.23491354462948, 0.0], [0.0, 0.0, 4.963023928125784]]) forces = [[ 4.65671178e-33 -2.41310485e-10 0.00000000e+00] [-2.32835589e-33 2.41310485e-10 0.00000000e+00] [ 2.32835589e-33 -2.41310485e-10 2.44695972e-31] [-4.65671178e-33 2.41310485e-10 -2.44695972e-31]] stress = [-1.17556356e-10 7.11232463e-11 1.23656789e-10 0.00000000e+00 0.00000000e+00 9.73805164e-35] energy per atom = -5.2641741317501936 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.14768057 0.25 ]] spacegroup = 63 cell = [[3.38, 0, 0], [0, 5.9609, 0], [0, 0, 5.7068]] ========================================= Step Time Energy fmax BFGS: 0 09:41:57 -18.170671 3.103374 BFGS: 1 09:41:57 -18.557546 3.024128 BFGS: 2 09:41:57 -18.980742 2.903235 BFGS: 3 09:41:57 -19.385421 2.742715 BFGS: 4 09:41:57 -19.765919 2.534898 BFGS: 5 09:41:57 -20.115435 2.270595 BFGS: 6 09:41:58 -20.425748 1.939882 BFGS: 7 09:41:58 -20.686828 1.579211 BFGS: 8 09:41:58 -20.885356 1.137268 BFGS: 9 09:41:58 -21.004601 0.605326 BFGS: 10 09:41:58 -21.034513 0.243225 BFGS: 11 09:41:58 -21.036247 0.127768 BFGS: 12 09:41:58 -21.037353 0.128990 BFGS: 13 09:41:58 -21.043901 0.164220 BFGS: 14 09:41:58 -21.048047 0.139093 BFGS: 15 09:41:58 -21.049509 0.107385 BFGS: 16 09:41:58 -21.049901 0.062988 BFGS: 17 09:41:58 -21.050132 0.048251 BFGS: 18 09:41:58 -21.050583 0.073323 BFGS: 19 09:41:58 -21.051616 0.107380 BFGS: 20 09:41:58 -21.053264 0.129136 BFGS: 21 09:41:58 -21.055221 0.113200 BFGS: 22 09:41:58 -21.056234 0.064653 BFGS: 23 09:41:58 -21.056371 0.037418 BFGS: 24 09:41:58 -21.056419 0.032576 BFGS: 25 09:41:58 -21.056534 0.032952 BFGS: 26 09:41:58 -21.056632 0.024995 BFGS: 27 09:41:58 -21.056686 0.011544 BFGS: 28 09:41:58 -21.056696 0.002539 BFGS: 29 09:41:58 -21.056697 0.000234 BFGS: 30 09:41:58 -21.056697 0.000023 BFGS: 31 09:41:58 -21.056697 0.000002 BFGS: 32 09:41:58 -21.056697 0.000000 BFGS: 33 09:41:58 -21.056697 0.000000 BFGS: 34 09:41:58 -21.056697 0.000000 Minimization converged after 34 steps. Maximum force component: 4.852214949280231e-10 eV/Angstrom Maximum stress component: 1.8010044160272926e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[7.52316385e-37 1.66666667e-01 2.50000000e-01] [0.00000000e+00 8.33333333e-01 7.50000000e-01] [5.00000000e-01 6.66666667e-01 2.50000000e-01] [5.00000000e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.0223787428816, 3.4074972006931786e-36, 0.0], [-9.969573677816703e-36, 5.234913543704551, 0.0], [0.0, 0.0, 4.963023927392609]]) forces = [[ 9.24074754e-46 -4.85221495e-10 -1.22347986e-31] [-9.24074754e-46 4.85221495e-10 1.22347986e-31] [ 4.65671178e-33 -4.85221495e-10 1.22347986e-31] [-9.24074754e-46 4.85221495e-10 -1.22347986e-31]] stress = [ 7.06386035e-11 1.80100442e-10 8.68244518e-11 0.00000000e+00 0.00000000e+00 -7.79044131e-34] energy per atom = -5.2641741317501936 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.