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 16:38:30 -21.622684 1.2734 BFGS: 1 16:38:30 -21.668670 1.2383 BFGS: 2 16:38:30 -21.779573 1.1323 BFGS: 3 16:38:30 -21.869879 0.9904 BFGS: 4 16:38:30 -21.940343 0.9216 BFGS: 5 16:38:30 -21.992653 1.1227 BFGS: 6 16:38:30 -22.030985 1.2469 BFGS: 7 16:38:30 -22.066525 1.2164 BFGS: 8 16:38:30 -22.109233 0.9619 BFGS: 9 16:38:30 -22.153489 0.6170 BFGS: 10 16:38:30 -22.180469 0.2975 BFGS: 11 16:38:30 -22.183878 0.1716 BFGS: 12 16:38:30 -22.184812 0.1565 BFGS: 13 16:38:30 -22.185774 0.0731 BFGS: 14 16:38:30 -22.185952 0.0285 BFGS: 15 16:38:30 -22.186042 0.0259 BFGS: 16 16:38:30 -22.186126 0.0213 BFGS: 17 16:38:30 -22.186191 0.0134 BFGS: 18 16:38:30 -22.186208 0.0048 BFGS: 19 16:38:30 -22.186209 0.0006 BFGS: 20 16:38:30 -22.186209 0.0000 BFGS: 21 16:38:30 -22.186209 0.0000 BFGS: 22 16:38:30 -22.186209 0.0000 BFGS: 23 16:38:30 -22.186209 0.0000 Minimization converged after 23 steps. Maximum force component: 6.270637958535887e-10 eV/Angstrom Maximum stress component: 4.3478930879605463e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[2.33218079e-35 9.25024884e-02 2.50000000e-01] [0.00000000e+00 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, 1.3087211450063557e-35, 0.0], [2.8232198261297977e-35, 6.38082660148882, 0.0], [0.0, 0.0, 4.858384457682889]]) forces = [[-2.77446646e-45 -6.27063796e-10 -2.39536848e-31] [ 2.77446646e-45 6.27063796e-10 2.39536848e-31] [-2.77446646e-45 -6.27063796e-10 -4.79073695e-31] [ 2.77446646e-45 6.27063796e-10 4.79073695e-31]] stress = [-4.34789309e-10 -6.66436340e-11 2.07218721e-10 0.00000000e+00 0.00000000e+00 -3.55026374e-34] energy per atom = -5.54655234942261 =============================================== ==== 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 16:38:31 -19.759363 2.7930 BFGS: 1 16:38:31 -20.052403 2.5367 BFGS: 2 16:38:31 -20.377523 2.1859 BFGS: 3 16:38:31 -20.651687 1.7947 BFGS: 4 16:38:31 -20.870021 1.3683 BFGS: 5 16:38:31 -21.028164 0.9567 BFGS: 6 16:38:31 -21.121948 0.5270 BFGS: 7 16:38:31 -21.148664 0.1505 BFGS: 8 16:38:31 -21.150048 0.1438 BFGS: 9 16:38:31 -21.180000 0.4201 BFGS: 10 16:38:31 -21.203980 0.7323 BFGS: 11 16:38:31 -21.241846 0.8735 BFGS: 12 16:38:31 -21.313194 0.8398 BFGS: 13 16:38:31 -21.382290 0.7194 BFGS: 14 16:38:31 -21.446323 0.7330 BFGS: 15 16:38:31 -21.504152 1.0383 BFGS: 16 16:38:31 -21.567841 1.3175 BFGS: 17 16:38:31 -21.633212 1.5990 BFGS: 18 16:38:31 -21.706470 1.8395 BFGS: 19 16:38:31 -21.794927 1.9536 BFGS: 20 16:38:31 -21.889021 1.8463 BFGS: 21 16:38:31 -21.993061 1.5552 BFGS: 22 16:38:31 -22.082168 1.1453 BFGS: 23 16:38:31 -22.134457 0.7383 BFGS: 24 16:38:31 -22.160932 0.5469 BFGS: 25 16:38:31 -22.172824 0.6126 BFGS: 26 16:38:31 -22.180314 0.4788 BFGS: 27 16:38:31 -22.184618 0.1967 BFGS: 28 16:38:31 -22.185638 0.0612 BFGS: 29 16:38:31 -22.185825 0.0508 BFGS: 30 16:38:31 -22.185858 0.0553 BFGS: 31 16:38:31 -22.185916 0.0643 BFGS: 32 16:38:31 -22.185953 0.0640 BFGS: 33 16:38:31 -22.186075 0.0498 BFGS: 34 16:38:32 -22.186164 0.0257 BFGS: 35 16:38:32 -22.186204 0.0076 BFGS: 36 16:38:32 -22.186209 0.0011 BFGS: 37 16:38:32 -22.186209 0.0002 BFGS: 38 16:38:32 -22.186209 0.0000 BFGS: 39 16:38:32 -22.186209 0.0000 BFGS: 40 16:38:32 -22.186209 0.0000 Minimization converged after 40 steps. Maximum force component: 8.753945775728801e-10 eV/Angstrom Maximum stress component: 1.1526017052633948e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[4.92767232e-35 9.25024884e-02 2.50000000e-01] [1.42159511e-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([[2.720526145991581, 6.067955340927621e-36, 0.0], [1.9052237102701e-35, 6.380826602515135, 0.0], [0.0, 0.0, 4.858384456738255]]) forces = [[-2.61380321e-45 -8.75394578e-10 0.00000000e+00] [ 2.61380321e-45 8.75394578e-10 0.00000000e+00] [-2.61380321e-45 -8.75394578e-10 0.00000000e+00] [ 2.61380321e-45 8.75394578e-10 0.00000000e+00]] stress = [ 1.10083470e-11 1.15260171e-10 -2.39754332e-11 0.00000000e+00 0.00000000e+00 3.55026374e-34] 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