element(s): ['O', 'Ti'] AFLOW prototype label: AB_mC20_12_a2i_d2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6414', '0.44098367', '0.62935881', '72.0923', '0.67646583', '0.64517038', '0.68264248', '0.17194674', '0.83966389', '0.82181901', '0.85923498', '0.33298272'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.32163621 0. 0.64517038] [0.85458922 0. 0.17194674] [0. 0. 0.5 ] [0.6614829 0. 0.82181901] [0.1922177 0. 0.33298272]] spacegroup = 12 cell = [[9.6414, 0, 0], [0, 4.2517, 0], [-7.7756500505125, 0, 5.7739493669381]] ========================================= Step Time Energy fmax BFGS: 0 16:08:17 -198.458651 27.6079 BFGS: 1 16:08:17 -205.450885 13.2194 BFGS: 2 16:08:18 -209.382764 11.6819 BFGS: 3 16:08:18 -212.173924 10.8639 BFGS: 4 16:08:18 -214.126131 9.8976 BFGS: 5 16:08:18 -215.739843 8.9740 BFGS: 6 16:08:18 -217.129911 8.0938 BFGS: 7 16:08:18 -218.331271 7.2248 BFGS: 8 16:08:18 -219.384095 6.3937 BFGS: 9 16:08:18 -220.300675 5.5844 BFGS: 10 16:08:18 -221.092003 4.8001 BFGS: 11 16:08:18 -221.769702 4.0380 BFGS: 12 16:08:18 -222.333986 3.2990 BFGS: 13 16:08:18 -222.787587 2.5803 BFGS: 14 16:08:18 -223.134061 1.8840 BFGS: 15 16:08:18 -223.375998 1.2085 BFGS: 16 16:08:18 -223.516389 0.5547 BFGS: 17 16:08:18 -223.560041 0.3744 BFGS: 18 16:08:18 -223.562207 0.3577 BFGS: 19 16:08:19 -223.570739 0.2263 BFGS: 20 16:08:19 -223.575569 0.1458 BFGS: 21 16:08:19 -223.579617 0.1219 BFGS: 22 16:08:19 -223.580811 0.1149 BFGS: 23 16:08:19 -223.581379 0.1077 BFGS: 24 16:08:19 -223.581946 0.0977 BFGS: 25 16:08:19 -223.582675 0.0797 BFGS: 26 16:08:19 -223.583170 0.0567 BFGS: 27 16:08:19 -223.583405 0.0348 BFGS: 28 16:08:19 -223.583543 0.0271 BFGS: 29 16:08:19 -223.583671 0.0275 BFGS: 30 16:08:19 -223.583750 0.0226 BFGS: 31 16:08:19 -223.583776 0.0090 BFGS: 32 16:08:19 -223.583782 0.0044 BFGS: 33 16:08:19 -223.583786 0.0049 BFGS: 34 16:08:19 -223.583789 0.0052 BFGS: 35 16:08:20 -223.583790 0.0034 BFGS: 36 16:08:20 -223.583790 0.0013 BFGS: 37 16:08:20 -223.583790 0.0005 BFGS: 38 16:08:20 -223.583790 0.0004 BFGS: 39 16:08:20 -223.583791 0.0002 BFGS: 40 16:08:20 -223.583791 0.0001 BFGS: 41 16:08:20 -223.583791 0.0001 BFGS: 42 16:08:20 -223.583791 0.0001 BFGS: 43 16:08:20 -223.583791 0.0000 BFGS: 44 16:08:20 -223.583791 0.0000 BFGS: 45 16:08:20 -223.583791 0.0000 BFGS: 46 16:08:20 -223.583791 0.0000 BFGS: 47 16:08:20 -223.583791 0.0000 BFGS: 48 16:08:20 -223.583791 0.0000 BFGS: 49 16:08:20 -223.583791 0.0000 Minimization converged after 49 steps. Maximum force component: 6.315019730407314e-09 eV/Angstrom Maximum stress component: 2.712252456761009e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.95628862e-19] [3.45881571e-01 0.00000000e+00 6.89158704e-01] [6.54118429e-01 0.00000000e+00 3.10841296e-01] [8.45881571e-01 5.00000000e-01 6.89158704e-01] [1.54118429e-01 5.00000000e-01 3.10841296e-01] [8.09159433e-01 0.00000000e+00 1.51329190e-01] [1.90840567e-01 0.00000000e+00 8.48670810e-01] [3.09159433e-01 5.00000000e-01 1.51329190e-01] [6.90840567e-01 5.00000000e-01 8.48670810e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.65179792e-01 0.00000000e+00 8.27083651e-01] [3.34820208e-01 0.00000000e+00 1.72916349e-01] [1.65179792e-01 5.00000000e-01 8.27083651e-01] [8.34820208e-01 5.00000000e-01 1.72916349e-01] [1.62271153e-01 0.00000000e+00 3.33716052e-01] [8.37728847e-01 0.00000000e+00 6.66283948e-01] [6.62271153e-01 5.00000000e-01 3.33716052e-01] [3.37728847e-01 5.00000000e-01 6.66283948e-01]] cellpar = Cell([[9.880923481105443, -1.3458228804869376e-18, 0.03975664932485358], [-5.852683230613736e-19, 4.425442338714752, -2.703759111023216e-18], [-7.945448593354057, -2.5983030655203778e-18, 5.79287781405225]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.55537596e-09 -1.21102862e-27 1.37587280e-09] [-2.55537596e-09 1.21102862e-27 -1.37587280e-09] [ 2.55537596e-09 -1.21102862e-27 1.37587280e-09] [-2.55537596e-09 1.21101498e-27 -1.37587280e-09] [ 1.72729037e-09 -1.82516579e-28 -7.63470739e-11] [-1.72729037e-09 1.82522759e-28 7.63470739e-11] [ 1.72729037e-09 -1.82522759e-28 -7.63470739e-11] [-1.72729037e-09 1.82522759e-28 7.63470739e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.81949154e-10 2.28643328e-27 -3.41072673e-09] [ 9.81949154e-10 -2.28636169e-27 3.41072673e-09] [-9.81949154e-10 2.28647078e-27 -3.41072673e-09] [ 9.81949154e-10 -2.28636169e-27 3.41072673e-09] [-4.19052105e-09 -3.43011572e-27 6.31501973e-09] [ 4.19052105e-09 3.43011572e-27 -6.31501973e-09] [-4.19052105e-09 -3.43011572e-27 6.31501973e-09] [ 4.19052105e-09 3.43011572e-27 -6.31501973e-09]] stress = [ 4.72206401e-11 2.71225246e-10 -1.94667072e-10 6.02391502e-26 1.15572523e-10 -1.75649062e-30] energy per atom = -11.179189525411662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC20_12_a2i_d2i, while relaxed is AB_mC20_12_a2i_c2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.