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 17:44:52 -16.613758 2.702603 BFGS: 1 17:44:52 -16.797799 2.265868 BFGS: 2 17:44:53 -16.988948 1.491828 BFGS: 3 17:44:53 -17.099621 0.641070 BFGS: 4 17:44:53 -17.125112 0.227019 BFGS: 5 17:44:53 -17.126520 0.198790 BFGS: 6 17:44:53 -17.133377 0.140940 BFGS: 7 17:44:53 -17.134042 0.057855 BFGS: 8 17:44:53 -17.134293 0.041255 BFGS: 9 17:44:53 -17.134501 0.037057 BFGS: 10 17:44:53 -17.134886 0.058059 BFGS: 11 17:44:53 -17.135125 0.051344 BFGS: 12 17:44:53 -17.135263 0.057699 BFGS: 13 17:44:53 -17.135393 0.069049 BFGS: 14 17:44:53 -17.135596 0.068028 BFGS: 15 17:44:53 -17.135804 0.043945 BFGS: 16 17:44:53 -17.135910 0.022939 BFGS: 17 17:44:54 -17.135931 0.004941 BFGS: 18 17:44:54 -17.135932 0.000355 BFGS: 19 17:44:54 -17.135932 0.000050 BFGS: 20 17:44:54 -17.135932 0.000004 BFGS: 21 17:44:54 -17.135932 0.000000 BFGS: 22 17:44:54 -17.135932 0.000000 BFGS: 23 17:44:54 -17.135932 0.000000 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 17:45:03 -14.540301 2.454256 BFGS: 1 17:45:03 -14.682262 2.353372 BFGS: 2 17:45:03 -14.837451 2.194857 BFGS: 3 17:45:03 -14.955053 1.810067 BFGS: 4 17:45:03 -15.041988 1.669025 BFGS: 5 17:45:03 -15.126508 1.763901 BFGS: 6 17:45:03 -15.220527 2.041640 BFGS: 7 17:45:03 -15.328310 2.242125 BFGS: 8 17:45:03 -15.440198 2.236886 BFGS: 9 17:45:03 -15.546760 2.074864 BFGS: 10 17:45:03 -15.644826 1.968045 BFGS: 11 17:45:03 -15.738020 1.553774 BFGS: 12 17:45:03 -15.749779 0.773786 BFGS: 13 17:45:03 -15.763573 0.607221 BFGS: 14 17:45:03 -15.772962 0.499334 BFGS: 15 17:45:04 -15.791145 1.118071 BFGS: 16 17:45:04 -15.812838 1.805723 BFGS: 17 17:45:04 -15.835142 1.074858 BFGS: 18 17:45:04 -15.860639 0.682231 BFGS: 19 17:45:04 -15.872134 0.444412 BFGS: 20 17:45:04 -15.899383 0.606201 BFGS: 21 17:45:04 -15.955767 1.041014 BFGS: 22 17:45:04 -16.147482 1.381346 BFGS: 23 17:45:04 -16.410691 1.594644 BFGS: 24 17:45:04 -16.563374 1.412314 BFGS: 25 17:45:04 -16.629754 1.485195 BFGS: 26 17:45:04 -16.672943 1.938825 BFGS: 27 17:45:04 -16.705341 2.224916 BFGS: 28 17:45:04 -16.736226 2.322849 BFGS: 29 17:45:04 -16.767631 2.327383 BFGS: 30 17:45:04 -16.799237 2.318329 BFGS: 31 17:45:04 -16.831063 2.333038 BFGS: 32 17:45:04 -16.862241 2.351397 BFGS: 33 17:45:05 -16.890591 2.311382 BFGS: 34 17:45:05 -16.915126 2.199987 BFGS: 35 17:45:05 -16.937515 1.891110 BFGS: 36 17:45:05 -16.947312 1.629833 BFGS: 37 17:45:05 -16.953856 1.385713 BFGS: 38 17:45:05 -16.957202 1.252248 BFGS: 39 17:45:05 -16.960175 1.141551 BFGS: 40 17:45:05 -16.962301 1.089083 BFGS: 41 17:45:05 -16.963975 1.107339 BFGS: 42 17:45:05 -16.964678 1.166221 BFGS: 43 17:45:05 -16.965006 1.213576 BFGS: 44 17:45:05 -16.965172 1.257605 BFGS: 45 17:45:05 -16.965217 1.263144 BFGS: 46 17:45:05 -16.965460 1.288670 BFGS: 47 17:45:05 -16.965743 1.303351 BFGS: 48 17:45:05 -16.966888 1.327874 BFGS: 49 17:45:05 -16.969804 1.359187 BFGS: 50 17:45:05 -16.977130 1.385974 BFGS: 51 17:45:06 -16.994791 1.375597 BFGS: 52 17:45:06 -17.032235 1.227517 BFGS: 53 17:45:06 -17.080230 0.900704 BFGS: 54 17:45:06 -17.118481 0.357717 BFGS: 55 17:45:06 -17.132530 0.096440 BFGS: 56 17:45:06 -17.135236 0.061359 BFGS: 57 17:45:06 -17.135823 0.037667 BFGS: 58 17:45:06 -17.135913 0.018645 BFGS: 59 17:45:06 -17.135932 0.001583 BFGS: 60 17:45:06 -17.135932 0.000119 BFGS: 61 17:45:06 -17.135932 0.000008 BFGS: 62 17:45:06 -17.135932 0.000001 BFGS: 63 17:45:06 -17.135932 0.000000 BFGS: 64 17:45:06 -17.135932 0.000000 BFGS: 65 17:45:06 -17.135932 0.000000 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