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 16:37:59 -21.622684 1.2734 BFGS: 1 16:37:59 -21.668670 1.2383 BFGS: 2 16:37:59 -21.779573 1.1323 BFGS: 3 16:37:59 -21.869879 0.9904 BFGS: 4 16:37:59 -21.940343 0.9216 BFGS: 5 16:37:59 -21.992653 1.1227 BFGS: 6 16:37:59 -22.030985 1.2469 BFGS: 7 16:37:59 -22.066525 1.2164 BFGS: 8 16:37:59 -22.109233 0.9619 BFGS: 9 16:37:59 -22.153489 0.6170 BFGS: 10 16:37:59 -22.180469 0.2975 BFGS: 11 16:37:59 -22.183878 0.1716 BFGS: 12 16:37:59 -22.184812 0.1565 BFGS: 13 16:37:59 -22.185774 0.0731 BFGS: 14 16:37:59 -22.185952 0.0285 BFGS: 15 16:37:59 -22.186042 0.0259 BFGS: 16 16:37:59 -22.186126 0.0213 BFGS: 17 16:37:59 -22.186191 0.0134 BFGS: 18 16:37:59 -22.186208 0.0048 BFGS: 19 16:37:59 -22.186209 0.0006 BFGS: 20 16:37:59 -22.186209 0.0000 BFGS: 21 16:37:59 -22.186209 0.0000 BFGS: 22 16:37:59 -22.186209 0.0000 BFGS: 23 16:37:59 -22.186209 0.0000 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 16:38:00 -19.759363 2.7930 BFGS: 1 16:38:00 -20.052403 2.5367 BFGS: 2 16:38:00 -20.377523 2.1859 BFGS: 3 16:38:00 -20.651687 1.7947 BFGS: 4 16:38:00 -20.870021 1.3683 BFGS: 5 16:38:00 -21.028164 0.9567 BFGS: 6 16:38:00 -21.121948 0.5270 BFGS: 7 16:38:00 -21.148664 0.1505 BFGS: 8 16:38:00 -21.150048 0.1438 BFGS: 9 16:38:00 -21.180000 0.4201 BFGS: 10 16:38:00 -21.203980 0.7323 BFGS: 11 16:38:00 -21.241846 0.8735 BFGS: 12 16:38:00 -21.313194 0.8398 BFGS: 13 16:38:00 -21.382289 0.7194 BFGS: 14 16:38:00 -21.446324 0.7330 BFGS: 15 16:38:00 -21.504142 1.0383 BFGS: 16 16:38:00 -21.567877 1.3174 BFGS: 17 16:38:00 -21.633289 1.5987 BFGS: 18 16:38:00 -21.706541 1.8392 BFGS: 19 16:38:00 -21.794921 1.9534 BFGS: 20 16:38:00 -21.888992 1.8463 BFGS: 21 16:38:00 -21.993020 1.5554 BFGS: 22 16:38:00 -22.082132 1.1455 BFGS: 23 16:38:00 -22.134410 0.7384 BFGS: 24 16:38:00 -22.160872 0.5479 BFGS: 25 16:38:00 -22.172765 0.6137 BFGS: 26 16:38:00 -22.180279 0.4800 BFGS: 27 16:38:00 -22.184599 0.1976 BFGS: 28 16:38:00 -22.185624 0.0616 BFGS: 29 16:38:00 -22.185812 0.0517 BFGS: 30 16:38:00 -22.185846 0.0564 BFGS: 31 16:38:00 -22.185905 0.0654 BFGS: 32 16:38:00 -22.185943 0.0651 BFGS: 33 16:38:00 -22.186069 0.0509 BFGS: 34 16:38:00 -22.186161 0.0264 BFGS: 35 16:38:00 -22.186204 0.0079 BFGS: 36 16:38:00 -22.186209 0.0012 BFGS: 37 16:38:00 -22.186209 0.0002 BFGS: 38 16:38:00 -22.186209 0.0000 BFGS: 39 16:38:00 -22.186209 0.0000 BFGS: 40 16:38:00 -22.186209 0.0000 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