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: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_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 09:41:16 -21.622684 1.273380 BFGS: 1 09:41:16 -21.668670 1.238290 BFGS: 2 09:41:16 -21.779573 1.132255 BFGS: 3 09:41:16 -21.869879 0.990381 BFGS: 4 09:41:16 -21.940343 0.921568 BFGS: 5 09:41:16 -21.992653 1.122738 BFGS: 6 09:41:16 -22.030985 1.246868 BFGS: 7 09:41:16 -22.066525 1.216442 BFGS: 8 09:41:16 -22.109233 0.961944 BFGS: 9 09:41:16 -22.153489 0.617020 BFGS: 10 09:41:16 -22.180469 0.297485 BFGS: 11 09:41:16 -22.183878 0.171619 BFGS: 12 09:41:16 -22.184812 0.156481 BFGS: 13 09:41:16 -22.185774 0.073065 BFGS: 14 09:41:16 -22.185952 0.028466 BFGS: 15 09:41:16 -22.186042 0.025918 BFGS: 16 09:41:16 -22.186126 0.021274 BFGS: 17 09:41:16 -22.186191 0.013444 BFGS: 18 09:41:16 -22.186208 0.004800 BFGS: 19 09:41:16 -22.186209 0.000607 BFGS: 20 09:41:16 -22.186209 0.000034 BFGS: 21 09:41:16 -22.186209 0.000002 BFGS: 22 09:41:16 -22.186209 0.000000 BFGS: 23 09:41:16 -22.186209 0.000000 Minimization converged after 23 steps. Maximum force component: 6.270628439240812e-10 eV/Angstrom Maximum stress component: 4.3478984424712966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[3.68416517e-52 9.25024884e-02 2.50000000e-01] [3.38325583e-35 9.07497512e-01 7.50000000e-01] [5.00000000e-01 5.92502488e-01 2.50000000e-01] [5.00000000e-01 4.07497512e-01 7.50000000e-01]] cellpar = Cell([[2.7205261455932557, 2.529326207561231e-36, 0.0], [8.65858893401935e-36, 6.380826601488811, 0.0], [0.0, 0.0, 4.8583844576829245]]) forces = [[ 2.09581711e-33 -6.27062844e-10 8.98263178e-32] [ 6.28745132e-33 6.27062844e-10 1.49710530e-32] [-8.50905336e-46 -6.27062844e-10 1.19768424e-31] [ 4.19163421e-33 6.27062844e-10 0.00000000e+00]] stress = [-4.34789844e-10 -6.66442487e-11 2.07219023e-10 0.00000000e+00 0.00000000e+00 8.87565935e-35] energy per atom = -5.546552349422608 =============================================== ==== 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 09:41:17 -19.759363 2.792972 BFGS: 1 09:41:17 -20.052403 2.536699 BFGS: 2 09:41:17 -20.377523 2.185904 BFGS: 3 09:41:17 -20.651687 1.794698 BFGS: 4 09:41:17 -20.870021 1.368280 BFGS: 5 09:41:17 -21.028164 0.956656 BFGS: 6 09:41:17 -21.121948 0.526973 BFGS: 7 09:41:17 -21.148664 0.150522 BFGS: 8 09:41:17 -21.150048 0.143789 BFGS: 9 09:41:17 -21.180000 0.420120 BFGS: 10 09:41:17 -21.203980 0.732309 BFGS: 11 09:41:18 -21.241846 0.873491 BFGS: 12 09:41:18 -21.313194 0.839810 BFGS: 13 09:41:18 -21.382289 0.719390 BFGS: 14 09:41:18 -21.446324 0.732997 BFGS: 15 09:41:18 -21.504142 1.038298 BFGS: 16 09:41:18 -21.567877 1.317361 BFGS: 17 09:41:18 -21.633289 1.598666 BFGS: 18 09:41:18 -21.706541 1.839174 BFGS: 19 09:41:18 -21.794921 1.953442 BFGS: 20 09:41:18 -21.888992 1.846273 BFGS: 21 09:41:18 -21.993020 1.555393 BFGS: 22 09:41:18 -22.082132 1.145476 BFGS: 23 09:41:18 -22.134410 0.738424 BFGS: 24 09:41:18 -22.160872 0.547907 BFGS: 25 09:41:18 -22.172765 0.613736 BFGS: 26 09:41:18 -22.180279 0.479965 BFGS: 27 09:41:18 -22.184599 0.197574 BFGS: 28 09:41:18 -22.185624 0.061592 BFGS: 29 09:41:18 -22.185812 0.051733 BFGS: 30 09:41:18 -22.185846 0.056351 BFGS: 31 09:41:18 -22.185905 0.065390 BFGS: 32 09:41:18 -22.185943 0.065075 BFGS: 33 09:41:18 -22.186069 0.050895 BFGS: 34 09:41:18 -22.186161 0.026434 BFGS: 35 09:41:18 -22.186204 0.007936 BFGS: 36 09:41:18 -22.186209 0.001156 BFGS: 37 09:41:18 -22.186209 0.000166 BFGS: 38 09:41:18 -22.186209 0.000011 BFGS: 39 09:41:18 -22.186209 0.000000 BFGS: 40 09:41:18 -22.186209 0.000000 Minimization converged after 40 steps. Maximum force component: 9.568336496387777e-10 eV/Angstrom Maximum stress component: 1.2712892226915776e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0.09250249 0.25 ] [0. 0.90749751 0.75 ] [0.5 0.59250249 0.25 ] [0.5 0.40749751 0.75 ]] cellpar = Cell([[2.7205261459902466, -5.98748417513975e-36, 0.0], [1.5973231851437719e-35, 6.380826602581072, 0.0], [0.0, 0.0, 4.858384456713671]]) forces = [[-2.39525796e-45 -9.56833650e-10 2.39536848e-31] [ 2.39525796e-45 9.56833650e-10 -2.39536848e-31] [-2.39525796e-45 -9.56833650e-10 -2.39536848e-31] [ 2.39525796e-45 9.56833650e-10 2.39536848e-31]] stress = [ 1.22678144e-11 1.27128922e-10 -2.46488820e-11 0.00000000e+00 0.00000000e+00 1.71997592e-45] energy per atom = -5.5465523494226066 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0