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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:48:29 141.520313 299.477535 BFGS: 1 15:48:29 112.335720 240.357530 BFGS: 2 15:48:29 103.681009 243.106128 BFGS: 3 15:48:29 88.962593 211.724912 BFGS: 4 15:48:29 71.146123 180.756913 BFGS: 5 15:48:29 63.186173 167.008053 BFGS: 6 15:48:29 51.748399 147.938544 BFGS: 7 15:48:29 42.695140 132.876412 BFGS: 8 15:48:29 32.594173 115.859689 BFGS: 9 15:48:29 22.810183 99.028558 BFGS: 10 15:48:29 13.837632 83.203205 BFGS: 11 15:48:29 6.368946 69.703062 BFGS: 12 15:48:29 0.179338 58.192576 BFGS: 13 15:48:29 -4.929095 48.422660 BFGS: 14 15:48:29 -9.125230 40.112841 BFGS: 15 15:48:29 -12.553556 33.067721 BFGS: 16 15:48:29 -15.336805 27.105027 BFGS: 17 15:48:29 -17.579874 22.045524 BFGS: 18 15:48:29 -19.371396 17.762169 BFGS: 19 15:48:29 -20.785167 14.138786 BFGS: 20 15:48:29 -21.885990 11.082344 BFGS: 21 15:48:29 -22.727374 8.508651 BFGS: 22 15:48:29 -23.354927 6.328996 BFGS: 23 15:48:29 -23.807529 4.503739 BFGS: 24 15:48:29 -24.118146 2.965724 BFGS: 25 15:48:29 -24.315174 1.683381 BFGS: 26 15:48:29 -24.424621 0.944455 BFGS: 27 15:48:29 -24.466689 1.199168 BFGS: 28 15:48:29 -24.491863 1.227106 BFGS: 29 15:48:29 -24.521836 1.048392 BFGS: 30 15:48:29 -24.537262 0.758947 BFGS: 31 15:48:29 -24.542671 0.553866 BFGS: 32 15:48:29 -24.544729 0.538245 BFGS: 33 15:48:29 -24.547586 0.601806 BFGS: 34 15:48:29 -24.553219 0.604187 BFGS: 35 15:48:29 -24.560704 0.453668 BFGS: 36 15:48:29 -24.566710 0.183927 BFGS: 37 15:48:29 -24.568804 0.108141 BFGS: 38 15:48:29 -24.569205 0.091957 BFGS: 39 15:48:29 -24.569501 0.056873 BFGS: 40 15:48:29 -24.569659 0.016911 BFGS: 41 15:48:29 -24.569689 0.003841 BFGS: 42 15:48:29 -24.569691 0.000414 BFGS: 43 15:48:29 -24.569691 0.000054 BFGS: 44 15:48:29 -24.569691 0.000002 BFGS: 45 15:48:29 -24.569691 0.000000 BFGS: 46 15:48:29 -24.569691 0.000000 Minimization converged after 46 steps. Maximum force component: 3.360406235637356e-10 eV/Angstrom Maximum stress component: 8.312650831572833e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[3.03277543e-36 1.66666667e-01 2.50000000e-01] [0.00000000e+00 8.33333333e-01 7.50000000e-01] [5.00000000e-01 6.66666667e-01 2.50000000e-01] [5.00000000e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.812444356731542, -4.5428791212777043e-35, 0.0], [-2.2562367339381355e-34, 6.6033473270645775, 0.0], [0.0, 0.0, 6.225819755352903]]) forces = [[-1.14818616e-44 3.36040624e-10 -6.13913226e-31] [ 1.14818616e-44 -3.36040624e-10 6.13913226e-31] [-1.14818616e-44 3.36040624e-10 -1.22782645e-30] [ 1.14818616e-44 -3.36040624e-10 1.22782645e-30]] stress = [ 3.79379741e-11 5.95282654e-11 8.31265083e-11 0.00000000e+00 0.00000000e+00 -4.89612847e-34] energy per atom = -6.142422785951575 =============================================== ==== 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 15:48:30 -4.874498 43.825858 BFGS: 1 15:48:30 -10.179642 34.311946 BFGS: 2 15:48:30 -14.256866 26.768798 BFGS: 3 15:48:30 -17.416602 20.560742 BFGS: 4 15:48:30 -19.793464 15.498006 BFGS: 5 15:48:30 -21.547722 11.391977 BFGS: 6 15:48:30 -22.809619 8.031567 BFGS: 7 15:48:30 -23.665737 5.322832 BFGS: 8 15:48:30 -24.201465 3.170966 BFGS: 9 15:48:30 -24.482548 1.440813 BFGS: 10 15:48:30 -24.563572 0.283344 BFGS: 11 15:48:30 -24.566932 0.086069 BFGS: 12 15:48:30 -24.567711 0.126611 BFGS: 13 15:48:30 -24.568941 0.136730 BFGS: 14 15:48:30 -24.569498 0.084923 BFGS: 15 15:48:30 -24.569644 0.032007 BFGS: 16 15:48:30 -24.569672 0.021867 BFGS: 17 15:48:30 -24.569685 0.013904 BFGS: 18 15:48:30 -24.569690 0.004332 BFGS: 19 15:48:30 -24.569691 0.000823 BFGS: 20 15:48:30 -24.569691 0.000261 BFGS: 21 15:48:30 -24.569691 0.000224 BFGS: 22 15:48:30 -24.569691 0.000102 BFGS: 23 15:48:30 -24.569691 0.000022 BFGS: 24 15:48:30 -24.569691 0.000003 BFGS: 25 15:48:30 -24.569691 0.000000 BFGS: 26 15:48:30 -24.569691 0.000000 BFGS: 27 15:48:30 -24.569691 0.000000 Minimization converged after 27 steps. Maximum force component: 1.7941771143461423e-10 eV/Angstrom Maximum stress component: 3.086119064985362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0.00000000e+00 1.66666667e-01 2.50000000e-01] [2.15372175e-37 8.33333333e-01 7.50000000e-01] [5.00000000e-01 6.66666667e-01 2.50000000e-01] [5.00000000e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.8124443566969477, -1.8719344660420986e-35, 0.0], [-2.510134917183797e-35, 6.60334732688185, 0.0], [0.0, 0.0, 6.225819755234585]]) forces = [[ 6.82021769e-46 -1.79417711e-10 6.13913226e-31] [-6.82021769e-46 1.79417711e-10 -6.13913226e-31] [ 6.82021769e-46 -1.79417711e-10 3.06956613e-31] [-6.82021769e-46 1.79417711e-10 -3.06956613e-31]] stress = [-3.08611906e-11 -1.30359032e-11 1.11531264e-11 0.00000000e+00 0.00000000e+00 -9.79225694e-34] energy per atom = -6.142422785951566 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.