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: EAM_Dynamo_SmirnovaStarikovStegailov_2012_U__MO_649864794085_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 16:38:16 -16.613758 2.7026 BFGS: 1 16:38:16 -16.797799 2.2659 BFGS: 2 16:38:16 -16.988948 1.4918 BFGS: 3 16:38:16 -17.099621 0.6411 BFGS: 4 16:38:16 -17.125112 0.2270 BFGS: 5 16:38:16 -17.126520 0.1988 BFGS: 6 16:38:16 -17.133377 0.1409 BFGS: 7 16:38:16 -17.134042 0.0579 BFGS: 8 16:38:16 -17.134293 0.0413 BFGS: 9 16:38:16 -17.134501 0.0371 BFGS: 10 16:38:16 -17.134886 0.0581 BFGS: 11 16:38:16 -17.135125 0.0513 BFGS: 12 16:38:16 -17.135263 0.0577 BFGS: 13 16:38:16 -17.135393 0.0690 BFGS: 14 16:38:16 -17.135596 0.0680 BFGS: 15 16:38:16 -17.135804 0.0439 BFGS: 16 16:38:16 -17.135910 0.0229 BFGS: 17 16:38:16 -17.135931 0.0049 BFGS: 18 16:38:16 -17.135932 0.0004 BFGS: 19 16:38:16 -17.135932 0.0000 BFGS: 20 16:38:16 -17.135932 0.0000 BFGS: 21 16:38:16 -17.135932 0.0000 BFGS: 22 16:38:16 -17.135932 0.0000 BFGS: 23 16:38:16 -17.135932 0.0000 Minimization converged after 23 steps. Maximum force component: 2.0582075897699197e-10 eV/Angstrom Maximum stress component: 3.628922682223363e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[5.99502119e-36 1.04674652e-01 2.50000000e-01] [1.75925730e-35 8.95325348e-01 7.50000000e-01] [5.00000000e-01 6.04674652e-01 2.50000000e-01] [5.00000000e-01 3.95325348e-01 7.50000000e-01]] cellpar = Cell([[2.82431874976199, -3.2784978203784896e-36, 0.0], [-1.1978288451984834e-36, 5.7622083015806425, 0.0], [0.0, 0.0, 4.941450369184261]]) forces = [[ 4.35155204e-33 -2.05820759e-10 3.04540392e-32] [-1.30546561e-32 2.05820759e-10 -6.09080783e-32] [ 4.35155204e-33 -2.05820759e-10 1.21816157e-31] [-1.25107121e-32 2.05820759e-10 -1.21816157e-31]] stress = [-1.31943670e-11 -3.62892268e-11 -2.02830716e-11 0.00000000e+00 0.00000000e+00 2.86575145e-47] energy per atom = -4.283983094518565 =============================================== ==== 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 16:38:17 -14.540301 2.4543 BFGS: 1 16:38:17 -14.682262 2.3534 BFGS: 2 16:38:17 -14.837451 2.1949 BFGS: 3 16:38:17 -14.955053 1.8101 BFGS: 4 16:38:17 -15.041988 1.6690 BFGS: 5 16:38:17 -15.126508 1.7639 BFGS: 6 16:38:17 -15.220527 2.0416 BFGS: 7 16:38:17 -15.328310 2.2421 BFGS: 8 16:38:17 -15.440198 2.2369 BFGS: 9 16:38:17 -15.546760 2.0749 BFGS: 10 16:38:17 -15.644826 1.9680 BFGS: 11 16:38:17 -15.738020 1.5538 BFGS: 12 16:38:17 -15.749779 0.7738 BFGS: 13 16:38:17 -15.763573 0.6072 BFGS: 14 16:38:17 -15.772962 0.4993 BFGS: 15 16:38:17 -15.791145 1.1181 BFGS: 16 16:38:17 -15.812838 1.8057 BFGS: 17 16:38:17 -15.835142 1.0749 BFGS: 18 16:38:17 -15.860639 0.6822 BFGS: 19 16:38:17 -15.872134 0.4444 BFGS: 20 16:38:17 -15.899383 0.6062 BFGS: 21 16:38:17 -15.955767 1.0410 BFGS: 22 16:38:17 -16.147482 1.3813 BFGS: 23 16:38:17 -16.410691 1.5946 BFGS: 24 16:38:17 -16.563374 1.4123 BFGS: 25 16:38:17 -16.629754 1.4852 BFGS: 26 16:38:17 -16.672943 1.9388 BFGS: 27 16:38:17 -16.705341 2.2249 BFGS: 28 16:38:17 -16.736226 2.3228 BFGS: 29 16:38:17 -16.767631 2.3274 BFGS: 30 16:38:17 -16.799237 2.3183 BFGS: 31 16:38:17 -16.831063 2.3330 BFGS: 32 16:38:17 -16.862241 2.3514 BFGS: 33 16:38:17 -16.890591 2.3114 BFGS: 34 16:38:17 -16.915126 2.2000 BFGS: 35 16:38:17 -16.937515 1.8911 BFGS: 36 16:38:17 -16.947312 1.6298 BFGS: 37 16:38:17 -16.953856 1.3857 BFGS: 38 16:38:17 -16.957202 1.2522 BFGS: 39 16:38:17 -16.960175 1.1416 BFGS: 40 16:38:17 -16.962301 1.0891 BFGS: 41 16:38:17 -16.963975 1.1073 BFGS: 42 16:38:17 -16.964678 1.1662 BFGS: 43 16:38:17 -16.965006 1.2136 BFGS: 44 16:38:17 -16.965172 1.2576 BFGS: 45 16:38:17 -16.965217 1.2631 BFGS: 46 16:38:17 -16.965460 1.2887 BFGS: 47 16:38:17 -16.965743 1.3034 BFGS: 48 16:38:17 -16.966888 1.3279 BFGS: 49 16:38:17 -16.969804 1.3592 BFGS: 50 16:38:17 -16.977130 1.3860 BFGS: 51 16:38:17 -16.994791 1.3756 BFGS: 52 16:38:17 -17.032235 1.2275 BFGS: 53 16:38:17 -17.080230 0.9007 BFGS: 54 16:38:17 -17.118481 0.3577 BFGS: 55 16:38:17 -17.132530 0.0964 BFGS: 56 16:38:17 -17.135236 0.0614 BFGS: 57 16:38:17 -17.135823 0.0377 BFGS: 58 16:38:17 -17.135913 0.0186 BFGS: 59 16:38:17 -17.135932 0.0016 BFGS: 60 16:38:17 -17.135932 0.0001 BFGS: 61 16:38:17 -17.135932 0.0000 BFGS: 62 16:38:17 -17.135932 0.0000 BFGS: 63 16:38:17 -17.135932 0.0000 BFGS: 64 16:38:17 -17.135932 0.0000 BFGS: 65 16:38:17 -17.135932 0.0000 Minimization converged after 65 steps. Maximum force component: 5.889396393203458e-10 eV/Angstrom Maximum stress component: 7.99397673266745e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[1.88079096e-35 1.04674652e-01 2.50000000e-01] [0.00000000e+00 8.95325348e-01 7.50000000e-01] [5.00000000e-01 6.04674652e-01 2.50000000e-01] [5.00000000e-01 3.95325348e-01 7.50000000e-01]] cellpar = Cell([[2.824318749655485, -2.975555781654429e-35, 0.0], [2.152941064860414e-36, 5.762208301815503, 0.0], [0.0, 0.0, 4.941450369086072]]) forces = [[ 4.35155204e-33 -5.88939639e-10 0.00000000e+00] [-1.30546561e-32 5.88939639e-10 0.00000000e+00] [ 5.43944005e-33 -5.88939639e-10 2.43632313e-31] [-1.41425441e-32 5.88939639e-10 -2.43632313e-31]] stress = [-2.59965616e-11 -2.78507504e-11 -7.99397673e-11 0.00000000e+00 0.00000000e+00 4.73366821e-35] energy per atom = -4.283983094518573 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0