element(s): ['O', 'Ti'] AFLOW prototype label: AB2_hP3_164_a_d Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0179', '1.6325922', '0.73037115'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.26962885]] spacegroup = 164 cell = [[3.0179, 0, 0], [-1.50895, 2.6135780660811, 0], [0, 0, 4.927]] ========================================= Step Time Energy fmax BFGS: 0 13:22:58 -7.386210 4.4857 BFGS: 1 13:22:58 -7.841264 3.3952 BFGS: 2 13:22:58 -8.181768 2.2084 BFGS: 3 13:22:58 -8.420189 1.4077 BFGS: 4 13:22:58 -8.607184 1.8514 BFGS: 5 13:22:58 -8.919161 2.7924 BFGS: 6 13:22:58 -9.377415 3.4424 BFGS: 7 13:22:58 -9.906236 3.9229 BFGS: 8 13:22:58 -10.470984 4.2656 BFGS: 9 13:22:58 -11.054274 4.4897 BFGS: 10 13:22:58 -11.664610 4.6209 BFGS: 11 13:22:58 -12.301521 4.6059 BFGS: 12 13:22:58 -12.925660 4.4587 BFGS: 13 13:22:58 -13.551870 4.1770 BFGS: 14 13:22:58 -14.180720 3.8167 BFGS: 15 13:22:58 -14.812595 3.3990 BFGS: 16 13:22:58 -15.442379 2.8927 BFGS: 17 13:22:58 -15.988368 2.9830 BFGS: 18 13:22:58 -16.445814 2.9968 BFGS: 19 13:22:58 -16.815376 2.9612 BFGS: 20 13:22:58 -17.156055 3.0812 BFGS: 21 13:22:58 -17.506466 3.7549 BFGS: 22 13:22:58 -17.883429 4.3033 BFGS: 23 13:22:58 -18.287125 4.6392 BFGS: 24 13:22:58 -18.799036 4.8528 BFGS: 25 13:22:58 -19.508144 5.5664 BFGS: 26 13:22:59 -20.467403 6.3867 BFGS: 27 13:22:59 -21.476736 6.5182 BFGS: 28 13:22:59 -22.364683 5.3654 BFGS: 29 13:22:59 -23.047352 4.0542 BFGS: 30 13:22:59 -23.471854 2.4133 BFGS: 31 13:22:59 -23.589845 1.8013 BFGS: 32 13:22:59 -23.662122 1.2385 BFGS: 33 13:22:59 -23.717428 1.0661 BFGS: 34 13:22:59 -23.755418 0.9264 BFGS: 35 13:22:59 -23.779343 0.7512 BFGS: 36 13:22:59 -23.793424 0.5334 BFGS: 37 13:22:59 -23.796293 0.5359 BFGS: 38 13:22:59 -23.806387 0.2520 BFGS: 39 13:22:59 -23.806316 0.5250 BFGS: 40 13:22:59 -23.809522 0.0634 BFGS: 41 13:22:59 -23.809650 0.0059 BFGS: 42 13:22:59 -23.809652 0.0005 BFGS: 43 13:22:59 -23.809652 0.0000 BFGS: 44 13:22:59 -23.809652 0.0000 BFGS: 45 13:22:59 -23.809652 0.0000 Minimization converged after 45 steps. Maximum force component: 1.6306442862656925e-09 eV/Angstrom Maximum stress component: 6.547299501485247e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[1.8926560694585393, 7.490212457414678e-17, -8.994182697338675e-35], [-0.9463280347292696, 1.6390882367779003, -2.360310846287192e-34], [-4.3897190933879377e-35, -4.930796063130635e-34, 6.719083989920147]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.24420198e-31 -1.07751053e-31 1.63064429e-09] [-1.20532067e-31 8.08132894e-32 -1.63064429e-09]] stress = [-4.58603351e-10 -4.58603351e-10 -6.54729950e-10 -5.96907154e-33 -1.03387352e-32 3.38784108e-26] energy per atom = -7.936550661172908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_hP3_164_a_d, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.