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 17:44:11 141.520313 299.477535 BFGS: 1 17:44:11 112.335720 240.357530 BFGS: 2 17:44:11 103.681009 243.106128 BFGS: 3 17:44:11 88.962593 211.724912 BFGS: 4 17:44:11 71.146123 180.756913 BFGS: 5 17:44:12 63.186173 167.008053 BFGS: 6 17:44:12 51.748399 147.938544 BFGS: 7 17:44:12 42.695140 132.876412 BFGS: 8 17:44:12 32.594173 115.859689 BFGS: 9 17:44:12 22.810183 99.028558 BFGS: 10 17:44:12 13.837632 83.203205 BFGS: 11 17:44:12 6.368946 69.703062 BFGS: 12 17:44:13 0.179338 58.192576 BFGS: 13 17:44:13 -4.929095 48.422660 BFGS: 14 17:44:13 -9.125230 40.112841 BFGS: 15 17:44:13 -12.553556 33.067721 BFGS: 16 17:44:13 -15.336805 27.105027 BFGS: 17 17:44:13 -17.579874 22.045524 BFGS: 18 17:44:13 -19.371396 17.762169 BFGS: 19 17:44:13 -20.785167 14.138786 BFGS: 20 17:44:13 -21.885990 11.082344 BFGS: 21 17:44:14 -22.727374 8.508651 BFGS: 22 17:44:14 -23.354927 6.328996 BFGS: 23 17:44:14 -23.807529 4.503739 BFGS: 24 17:44:14 -24.118146 2.965724 BFGS: 25 17:44:14 -24.315174 1.683381 BFGS: 26 17:44:14 -24.424621 0.944455 BFGS: 27 17:44:14 -24.466689 1.199168 BFGS: 28 17:44:14 -24.491863 1.227106 BFGS: 29 17:44:14 -24.521836 1.048392 BFGS: 30 17:44:14 -24.537262 0.758947 BFGS: 31 17:44:14 -24.542671 0.553866 BFGS: 32 17:44:15 -24.544729 0.538245 BFGS: 33 17:44:15 -24.547586 0.601806 BFGS: 34 17:44:15 -24.553219 0.604187 BFGS: 35 17:44:15 -24.560704 0.453668 BFGS: 36 17:44:15 -24.566710 0.183927 BFGS: 37 17:44:15 -24.568804 0.108141 BFGS: 38 17:44:15 -24.569205 0.091957 BFGS: 39 17:44:15 -24.569501 0.056873 BFGS: 40 17:44:15 -24.569659 0.016911 BFGS: 41 17:44:15 -24.569689 0.003841 BFGS: 42 17:44:16 -24.569691 0.000414 BFGS: 43 17:44:16 -24.569691 0.000054 BFGS: 44 17:44:16 -24.569691 0.000002 BFGS: 45 17:44:16 -24.569691 0.000000 BFGS: 46 17:44:16 -24.569691 0.000000 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 17:44:25 -4.874498 43.825858 BFGS: 1 17:44:25 -10.179642 34.311946 BFGS: 2 17:44:26 -14.256866 26.768798 BFGS: 3 17:44:26 -17.416602 20.560742 BFGS: 4 17:44:26 -19.793464 15.498006 BFGS: 5 17:44:26 -21.547722 11.391977 BFGS: 6 17:44:26 -22.809619 8.031567 BFGS: 7 17:44:26 -23.665737 5.322832 BFGS: 8 17:44:26 -24.201465 3.170966 BFGS: 9 17:44:26 -24.482548 1.440813 BFGS: 10 17:44:26 -24.563572 0.283344 BFGS: 11 17:44:26 -24.566932 0.086069 BFGS: 12 17:44:27 -24.567711 0.126611 BFGS: 13 17:44:27 -24.568941 0.136730 BFGS: 14 17:44:27 -24.569498 0.084923 BFGS: 15 17:44:27 -24.569644 0.032007 BFGS: 16 17:44:27 -24.569672 0.021867 BFGS: 17 17:44:27 -24.569685 0.013904 BFGS: 18 17:44:27 -24.569690 0.004332 BFGS: 19 17:44:27 -24.569691 0.000823 BFGS: 20 17:44:27 -24.569691 0.000261 BFGS: 21 17:44:27 -24.569691 0.000224 BFGS: 22 17:44:28 -24.569691 0.000102 BFGS: 23 17:44:28 -24.569691 0.000022 BFGS: 24 17:44:28 -24.569691 0.000003 BFGS: 25 17:44:28 -24.569691 0.000000 BFGS: 26 17:44:28 -24.569691 0.000000 BFGS: 27 17:44:28 -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 = [[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.