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_001 ==== 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 16:38:30 -20.425954 1.5423 BFGS: 1 16:38:30 -20.502304 1.4328 BFGS: 2 16:38:30 -20.650147 1.2142 BFGS: 3 16:38:30 -20.757973 0.9637 BFGS: 4 16:38:30 -20.825446 0.6830 BFGS: 5 16:38:30 -20.858792 0.5431 BFGS: 6 16:38:30 -20.875311 0.7552 BFGS: 7 16:38:30 -20.904596 0.8749 BFGS: 8 16:38:30 -20.939610 0.8134 BFGS: 9 16:38:30 -20.978875 0.5809 BFGS: 10 16:38:30 -21.004225 0.3071 BFGS: 11 16:38:30 -21.015903 0.1717 BFGS: 12 16:38:30 -21.018404 0.2230 BFGS: 13 16:38:31 -21.021673 0.2606 BFGS: 14 16:38:31 -21.028665 0.2832 BFGS: 15 16:38:31 -21.038212 0.2498 BFGS: 16 16:38:31 -21.046295 0.1815 BFGS: 17 16:38:31 -21.050267 0.1187 BFGS: 18 16:38:31 -21.051399 0.0899 BFGS: 19 16:38:31 -21.053968 0.1176 BFGS: 20 16:38:31 -21.054564 0.1252 BFGS: 21 16:38:31 -21.055128 0.0900 BFGS: 22 16:38:31 -21.055489 0.0525 BFGS: 23 16:38:31 -21.055853 0.0594 BFGS: 24 16:38:31 -21.056293 0.0521 BFGS: 25 16:38:31 -21.056602 0.0265 BFGS: 26 16:38:31 -21.056690 0.0088 BFGS: 27 16:38:31 -21.056696 0.0012 BFGS: 28 16:38:31 -21.056697 0.0001 BFGS: 29 16:38:31 -21.056697 0.0000 BFGS: 30 16:38:31 -21.056697 0.0000 BFGS: 31 16:38:31 -21.056697 0.0000 BFGS: 32 16:38:31 -21.056697 0.0000 BFGS: 33 16:38:31 -21.056697 0.0000 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 16:38:32 -18.170671 3.1034 BFGS: 1 16:38:32 -18.557546 3.0241 BFGS: 2 16:38:32 -18.980742 2.9032 BFGS: 3 16:38:32 -19.385421 2.7427 BFGS: 4 16:38:32 -19.765919 2.5349 BFGS: 5 16:38:32 -20.115435 2.2706 BFGS: 6 16:38:32 -20.425748 1.9399 BFGS: 7 16:38:32 -20.686828 1.5792 BFGS: 8 16:38:32 -20.885356 1.1373 BFGS: 9 16:38:32 -21.004601 0.6053 BFGS: 10 16:38:32 -21.034513 0.2432 BFGS: 11 16:38:32 -21.036247 0.1278 BFGS: 12 16:38:32 -21.037353 0.1290 BFGS: 13 16:38:32 -21.043901 0.1642 BFGS: 14 16:38:32 -21.048047 0.1391 BFGS: 15 16:38:32 -21.049509 0.1074 BFGS: 16 16:38:32 -21.049901 0.0630 BFGS: 17 16:38:32 -21.050132 0.0483 BFGS: 18 16:38:32 -21.050583 0.0733 BFGS: 19 16:38:32 -21.051616 0.1074 BFGS: 20 16:38:32 -21.053264 0.1291 BFGS: 21 16:38:32 -21.055221 0.1132 BFGS: 22 16:38:32 -21.056234 0.0647 BFGS: 23 16:38:32 -21.056371 0.0374 BFGS: 24 16:38:32 -21.056419 0.0326 BFGS: 25 16:38:32 -21.056534 0.0330 BFGS: 26 16:38:32 -21.056632 0.0250 BFGS: 27 16:38:32 -21.056686 0.0115 BFGS: 28 16:38:32 -21.056696 0.0025 BFGS: 29 16:38:32 -21.056697 0.0002 BFGS: 30 16:38:32 -21.056697 0.0000 BFGS: 31 16:38:32 -21.056697 0.0000 BFGS: 32 16:38:32 -21.056697 0.0000 BFGS: 33 16:38:32 -21.056697 0.0000 BFGS: 34 16:38:32 -21.056697 0.0000 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.