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 16:38:11 141.520313 299.4775 BFGS: 1 16:38:11 112.335720 240.3575 BFGS: 2 16:38:11 103.681009 243.1061 BFGS: 3 16:38:11 88.962593 211.7249 BFGS: 4 16:38:11 71.146123 180.7569 BFGS: 5 16:38:11 63.186173 167.0081 BFGS: 6 16:38:11 51.748399 147.9385 BFGS: 7 16:38:11 42.695140 132.8764 BFGS: 8 16:38:11 32.594173 115.8597 BFGS: 9 16:38:11 22.810183 99.0286 BFGS: 10 16:38:11 13.837632 83.2032 BFGS: 11 16:38:11 6.368946 69.7031 BFGS: 12 16:38:11 0.179338 58.1926 BFGS: 13 16:38:11 -4.929095 48.4227 BFGS: 14 16:38:11 -9.125230 40.1128 BFGS: 15 16:38:11 -12.553556 33.0677 BFGS: 16 16:38:11 -15.336805 27.1050 BFGS: 17 16:38:11 -17.579874 22.0455 BFGS: 18 16:38:11 -19.371396 17.7622 BFGS: 19 16:38:11 -20.785167 14.1388 BFGS: 20 16:38:11 -21.885990 11.0823 BFGS: 21 16:38:11 -22.727374 8.5087 BFGS: 22 16:38:11 -23.354927 6.3290 BFGS: 23 16:38:11 -23.807529 4.5037 BFGS: 24 16:38:11 -24.118146 2.9657 BFGS: 25 16:38:11 -24.315174 1.6834 BFGS: 26 16:38:11 -24.424621 0.9445 BFGS: 27 16:38:11 -24.466689 1.1992 BFGS: 28 16:38:11 -24.491863 1.2271 BFGS: 29 16:38:11 -24.521836 1.0484 BFGS: 30 16:38:11 -24.537262 0.7589 BFGS: 31 16:38:11 -24.542671 0.5539 BFGS: 32 16:38:11 -24.544729 0.5382 BFGS: 33 16:38:11 -24.547586 0.6018 BFGS: 34 16:38:11 -24.553219 0.6042 BFGS: 35 16:38:11 -24.560704 0.4537 BFGS: 36 16:38:11 -24.566710 0.1839 BFGS: 37 16:38:11 -24.568804 0.1081 BFGS: 38 16:38:11 -24.569205 0.0920 BFGS: 39 16:38:11 -24.569501 0.0569 BFGS: 40 16:38:11 -24.569659 0.0169 BFGS: 41 16:38:11 -24.569689 0.0038 BFGS: 42 16:38:11 -24.569691 0.0004 BFGS: 43 16:38:11 -24.569691 0.0001 BFGS: 44 16:38:11 -24.569691 0.0000 BFGS: 45 16:38:11 -24.569691 0.0000 BFGS: 46 16:38:11 -24.569691 0.0000 Minimization converged after 46 steps. Maximum force component: 3.3603853026749597e-10 eV/Angstrom Maximum stress component: 8.312638875223386e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[9.81488579e-51 1.66666667e-01 2.50000000e-01] [1.16795584e-34 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([[3.8124443567315422, 8.051725619846734e-35, 0.0], [1.959309660790572e-34, 6.6033473270645775, 0.0], [0.0, 0.0, 6.225819755352903]]) forces = [[ 9.97075432e-45 3.36038530e-10 0.00000000e+00] [ 2.93700030e-33 -3.36038530e-10 0.00000000e+00] [ 9.97075432e-45 3.36038530e-10 0.00000000e+00] [-9.97075432e-45 -3.36038530e-10 0.00000000e+00]] stress = [3.79380136e-11 5.95284582e-11 8.31263888e-11 0.00000000e+00 0.00000000e+00 6.12016059e-35] energy per atom = -6.142422785951573 =============================================== ==== 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 16:38:12 -4.874498 43.8259 BFGS: 1 16:38:12 -10.179642 34.3119 BFGS: 2 16:38:12 -14.256866 26.7688 BFGS: 3 16:38:12 -17.416602 20.5607 BFGS: 4 16:38:12 -19.793464 15.4980 BFGS: 5 16:38:12 -21.547722 11.3920 BFGS: 6 16:38:12 -22.809619 8.0316 BFGS: 7 16:38:12 -23.665737 5.3228 BFGS: 8 16:38:12 -24.201465 3.1710 BFGS: 9 16:38:12 -24.482548 1.4408 BFGS: 10 16:38:12 -24.563572 0.2833 BFGS: 11 16:38:12 -24.566932 0.0861 BFGS: 12 16:38:12 -24.567711 0.1266 BFGS: 13 16:38:12 -24.568941 0.1367 BFGS: 14 16:38:12 -24.569498 0.0849 BFGS: 15 16:38:12 -24.569644 0.0320 BFGS: 16 16:38:12 -24.569672 0.0219 BFGS: 17 16:38:12 -24.569685 0.0139 BFGS: 18 16:38:12 -24.569690 0.0043 BFGS: 19 16:38:12 -24.569691 0.0008 BFGS: 20 16:38:12 -24.569691 0.0003 BFGS: 21 16:38:12 -24.569691 0.0002 BFGS: 22 16:38:12 -24.569691 0.0001 BFGS: 23 16:38:12 -24.569691 0.0000 BFGS: 24 16:38:12 -24.569691 0.0000 BFGS: 25 16:38:12 -24.569691 0.0000 BFGS: 26 16:38:12 -24.569691 0.0000 BFGS: 27 16:38:12 -24.569691 0.0000 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 = [[7.52316385e-37 1.66666667e-01 2.50000000e-01] [1.44788704e-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, 3.1238649821876384e-35, 0.0], [-1.5380204157690807e-34, 6.60334732688185, 0.0], [0.0, 0.0, 6.225819755234585]]) forces = [[ 4.17891244e-45 -1.79417711e-10 6.13913226e-31] [-4.17891244e-45 1.79417711e-10 -6.13913226e-31] [ 4.17891244e-45 -1.79417711e-10 3.06956613e-31] [-4.17891244e-45 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.