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_PascuetFernandez_2015_AlU__MO_596300673917_002 ==== 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 16:48:06 -21.622684 1.273381 BFGS: 1 16:48:06 -21.668670 1.238290 BFGS: 2 16:48:06 -21.779573 1.132255 BFGS: 3 16:48:06 -21.869879 0.990381 BFGS: 4 16:48:06 -21.940343 0.921568 BFGS: 5 16:48:06 -21.992653 1.122738 BFGS: 6 16:48:06 -22.030985 1.246868 BFGS: 7 16:48:06 -22.066525 1.216443 BFGS: 8 16:48:06 -22.109233 0.961944 BFGS: 9 16:48:06 -22.153489 0.617020 BFGS: 10 16:48:06 -22.180469 0.297485 BFGS: 11 16:48:06 -22.183878 0.171619 BFGS: 12 16:48:06 -22.184812 0.156481 BFGS: 13 16:48:06 -22.185774 0.073065 BFGS: 14 16:48:06 -22.185952 0.028466 BFGS: 15 16:48:06 -22.186042 0.025918 BFGS: 16 16:48:06 -22.186126 0.021274 BFGS: 17 16:48:06 -22.186191 0.013444 BFGS: 18 16:48:06 -22.186208 0.004800 BFGS: 19 16:48:06 -22.186209 0.000607 BFGS: 20 16:48:06 -22.186209 0.000034 BFGS: 21 16:48:06 -22.186209 0.000002 BFGS: 22 16:48:06 -22.186209 0.000000 BFGS: 23 16:48:06 -22.186209 0.000000 Minimization converged after 23 steps. Maximum force component: 6.27063365859007e-10 eV/Angstrom Maximum stress component: 4.34789375274351e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[2.66322939e-38 9.25024884e-02 2.50000000e-01] [2.02986365e-36 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([[2.720526145593285, 2.58124068854202e-36, 0.0], [1.7923883248693686e-35, 6.38082660148882, 0.0], [0.0, 0.0, 4.858384457682889]]) forces = [[ 2.51498053e-32 -6.27063366e-10 0.00000000e+00] [-1.67665369e-32 6.27063366e-10 -1.19768424e-31] [ 8.38326843e-33 -6.27063366e-10 5.98842119e-32] [ 1.67665369e-32 6.27063366e-10 -5.98842119e-32]] stress = [-4.34789375e-10 -6.66437577e-11 2.07218715e-10 0.00000000e+00 0.00000000e+00 2.21891484e-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 16:48:07 -19.759363 2.792972 BFGS: 1 16:48:07 -20.052403 2.536699 BFGS: 2 16:48:07 -20.377523 2.185904 BFGS: 3 16:48:07 -20.651687 1.794698 BFGS: 4 16:48:07 -20.870021 1.368280 BFGS: 5 16:48:07 -21.028164 0.956656 BFGS: 6 16:48:08 -21.121948 0.526973 BFGS: 7 16:48:08 -21.148664 0.150522 BFGS: 8 16:48:08 -21.150048 0.143789 BFGS: 9 16:48:08 -21.180000 0.420120 BFGS: 10 16:48:08 -21.203980 0.732309 BFGS: 11 16:48:08 -21.241846 0.873492 BFGS: 12 16:48:08 -21.313194 0.839811 BFGS: 13 16:48:08 -21.382290 0.719392 BFGS: 14 16:48:08 -21.446323 0.733005 BFGS: 15 16:48:08 -21.504152 1.038260 BFGS: 16 16:48:08 -21.567841 1.317496 BFGS: 17 16:48:08 -21.633212 1.598989 BFGS: 18 16:48:08 -21.706470 1.839457 BFGS: 19 16:48:08 -21.794927 1.953618 BFGS: 20 16:48:08 -21.889021 1.846255 BFGS: 21 16:48:08 -21.993061 1.555235 BFGS: 22 16:48:08 -22.082168 1.145340 BFGS: 23 16:48:08 -22.134457 0.738344 BFGS: 24 16:48:08 -22.160932 0.546938 BFGS: 25 16:48:08 -22.172824 0.612648 BFGS: 26 16:48:08 -22.180314 0.478821 BFGS: 27 16:48:08 -22.184618 0.196744 BFGS: 28 16:48:08 -22.185638 0.061223 BFGS: 29 16:48:08 -22.185825 0.050775 BFGS: 30 16:48:08 -22.185858 0.055344 BFGS: 31 16:48:08 -22.185916 0.064295 BFGS: 32 16:48:08 -22.185953 0.063954 BFGS: 33 16:48:08 -22.186075 0.049801 BFGS: 34 16:48:08 -22.186164 0.025661 BFGS: 35 16:48:08 -22.186204 0.007625 BFGS: 36 16:48:08 -22.186209 0.001092 BFGS: 37 16:48:08 -22.186209 0.000158 BFGS: 38 16:48:08 -22.186209 0.000011 BFGS: 39 16:48:08 -22.186209 0.000000 BFGS: 40 16:48:08 -22.186209 0.000000 Minimization converged after 40 steps. Maximum force component: 8.753991047674715e-10 eV/Angstrom Maximum stress component: 1.1525998886287576e-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([[2.7205261459915806, 7.802374206339494e-36, 0.0], [8.966013106696796e-36, 6.380826602515135, 0.0], [0.0, 0.0, 4.858384456738255]]) forces = [[-1.23006631e-45 -8.75399105e-10 0.00000000e+00] [-1.04790855e-33 8.75399105e-10 0.00000000e+00] [-1.23006631e-45 -8.75399105e-10 -1.19768424e-31] [ 1.50636855e-33 8.75399105e-10 1.19768424e-31]] stress = [ 1.10081187e-11 1.15259989e-10 -2.39753976e-11 0.00000000e+00 0.00000000e+00 8.75473223e-46] energy per atom = -5.546552349422612 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0