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_FernandezPascuet_2014_U__MO_399431830125_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 14:04:58 -21.622684 1.273381 BFGS: 1 14:04:58 -21.668670 1.238290 BFGS: 2 14:04:58 -21.779573 1.132255 BFGS: 3 14:04:58 -21.869879 0.990381 BFGS: 4 14:04:58 -21.940343 0.921568 BFGS: 5 14:04:58 -21.992653 1.122738 BFGS: 6 14:04:58 -22.030985 1.246868 BFGS: 7 14:04:58 -22.066525 1.216443 BFGS: 8 14:04:58 -22.109233 0.961944 BFGS: 9 14:04:58 -22.153489 0.617020 BFGS: 10 14:04:58 -22.180469 0.297485 BFGS: 11 14:04:58 -22.183878 0.171619 BFGS: 12 14:04:58 -22.184812 0.156481 BFGS: 13 14:04:58 -22.185774 0.073065 BFGS: 14 14:04:59 -22.185952 0.028466 BFGS: 15 14:04:59 -22.186042 0.025918 BFGS: 16 14:04:59 -22.186126 0.021274 BFGS: 17 14:04:59 -22.186191 0.013444 BFGS: 18 14:04:59 -22.186208 0.004800 BFGS: 19 14:04:59 -22.186209 0.000607 BFGS: 20 14:04:59 -22.186209 0.000034 BFGS: 21 14:04:59 -22.186209 0.000002 BFGS: 22 14:04:59 -22.186209 0.000000 BFGS: 23 14:04:59 -22.186209 0.000000 Minimization converged after 23 steps. Maximum force component: 6.270674951514011e-10 eV/Angstrom Maximum stress component: 4.3478943508836493e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[2.25988789e-36 9.25024884e-02 2.50000000e-01] [5.01560718e-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([[2.720526145593296, 8.230632700801468e-36, 0.0], [-4.815313898289957e-36, 6.380826601488771, 0.0], [0.0, 0.0, 4.858384457682887]]) forces = [[ 3.40570280e-33 -6.27067495e-10 2.39536848e-31] [-4.73218756e-46 6.27067495e-10 -2.39536848e-31] [ 3.14372566e-33 -6.27067495e-10 2.39536848e-31] [-5.23954277e-34 6.27067495e-10 -2.39536848e-31]] stress = [-4.34789435e-10 -6.66435392e-11 2.07218807e-10 0.00000000e+00 0.00000000e+00 -3.55026374e-34] 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 14:05:08 -19.759363 2.792972 BFGS: 1 14:05:08 -20.052403 2.536699 BFGS: 2 14:05:08 -20.377523 2.185904 BFGS: 3 14:05:08 -20.651687 1.794698 BFGS: 4 14:05:08 -20.870021 1.368280 BFGS: 5 14:05:08 -21.028164 0.956656 BFGS: 6 14:05:08 -21.121948 0.526973 BFGS: 7 14:05:08 -21.148664 0.150522 BFGS: 8 14:05:08 -21.150048 0.143789 BFGS: 9 14:05:08 -21.180000 0.420120 BFGS: 10 14:05:09 -21.203980 0.732309 BFGS: 11 14:05:09 -21.241846 0.873492 BFGS: 12 14:05:09 -21.313194 0.839811 BFGS: 13 14:05:09 -21.382290 0.719392 BFGS: 14 14:05:09 -21.446323 0.733005 BFGS: 15 14:05:09 -21.504152 1.038260 BFGS: 16 14:05:09 -21.567840 1.317497 BFGS: 17 14:05:09 -21.633211 1.598991 BFGS: 18 14:05:09 -21.706470 1.839458 BFGS: 19 14:05:09 -21.794927 1.953618 BFGS: 20 14:05:09 -21.889021 1.846255 BFGS: 21 14:05:09 -21.993061 1.555235 BFGS: 22 14:05:10 -22.082169 1.145339 BFGS: 23 14:05:10 -22.134458 0.738344 BFGS: 24 14:05:10 -22.160933 0.546934 BFGS: 25 14:05:10 -22.172825 0.612643 BFGS: 26 14:05:10 -22.180314 0.478816 BFGS: 27 14:05:10 -22.184619 0.196740 BFGS: 28 14:05:10 -22.185638 0.061222 BFGS: 29 14:05:10 -22.185825 0.050771 BFGS: 30 14:05:10 -22.185858 0.055340 BFGS: 31 14:05:10 -22.185916 0.064290 BFGS: 32 14:05:10 -22.185953 0.063949 BFGS: 33 14:05:10 -22.186075 0.049796 BFGS: 34 14:05:10 -22.186164 0.025658 BFGS: 35 14:05:11 -22.186204 0.007624 BFGS: 36 14:05:11 -22.186209 0.001092 BFGS: 37 14:05:11 -22.186209 0.000158 BFGS: 38 14:05:11 -22.186209 0.000010 BFGS: 39 14:05:11 -22.186209 0.000000 BFGS: 40 14:05:11 -22.186209 0.000000 Minimization converged after 40 steps. Maximum force component: 8.750574034908227e-10 eV/Angstrom Maximum stress component: 1.1521120037525355e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[2.25694915e-36 9.25024884e-02 2.50000000e-01] [5.06704846e-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([[2.7205261459915975, -5.7396326772437566e-36, 0.0], [-1.4009417086749056e-35, 6.380826602514813, 0.0], [0.0, 0.0, 4.858384456738356]]) forces = [[ 1.92123136e-45 -8.75057403e-10 -4.79073695e-31] [-2.09581711e-33 8.75057403e-10 4.79073695e-31] [ 1.92123136e-45 -8.75057403e-10 -4.79073695e-31] [-1.92123136e-45 8.75057403e-10 4.79073695e-31]] stress = [ 1.10035419e-11 1.15211200e-10 -2.39728833e-11 0.00000000e+00 0.00000000e+00 -1.36734981e-45] energy per atom = -5.546552349422608 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0