element(s): ['O', 'Ti'] AFLOW prototype label: A5B4_tI18_87_ah_h Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7635', '0.62551933', '0.81391185', '0.41256449', '0.717592', '0.11164628'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.81391185 0.41256449 0. ] [0.717592 0.11164628 0. ]] spacegroup = 87 cell = [[6.7635, 0, 0], [0, 6.7635, 0], [0, 0, 4.2307]] ========================================= Step Time Energy fmax BFGS: 0 15:41:25 -105.996204 6.668274 BFGS: 1 15:41:25 -107.618458 6.509424 BFGS: 2 15:41:25 -109.087737 6.306686 BFGS: 3 15:41:25 -110.421135 6.068527 BFGS: 4 15:41:25 -111.628906 5.799795 BFGS: 5 15:41:25 -112.721507 5.507640 BFGS: 6 15:41:25 -113.709197 5.197415 BFGS: 7 15:41:25 -114.601357 4.873396 BFGS: 8 15:41:25 -115.406813 4.548882 BFGS: 9 15:41:25 -116.133493 4.222018 BFGS: 10 15:41:25 -116.786769 3.889549 BFGS: 11 15:41:25 -117.370761 3.551587 BFGS: 12 15:41:25 -117.889137 3.209171 BFGS: 13 15:41:25 -118.348478 2.879223 BFGS: 14 15:41:25 -118.753581 2.551503 BFGS: 15 15:41:25 -119.107708 2.228377 BFGS: 16 15:41:25 -119.414023 1.913536 BFGS: 17 15:41:25 -119.675775 1.620311 BFGS: 18 15:41:25 -119.896629 1.350007 BFGS: 19 15:41:25 -120.079355 1.093104 BFGS: 20 15:41:25 -120.226605 0.849300 BFGS: 21 15:41:25 -120.340692 0.640381 BFGS: 22 15:41:25 -120.424376 0.455778 BFGS: 23 15:41:25 -120.480080 0.279749 BFGS: 24 15:41:25 -120.509137 0.117090 BFGS: 25 15:41:25 -120.515396 0.106825 BFGS: 26 15:41:25 -120.517356 0.094800 BFGS: 27 15:41:25 -120.521865 0.093711 BFGS: 28 15:41:25 -120.524344 0.060760 BFGS: 29 15:41:25 -120.525356 0.043508 BFGS: 30 15:41:25 -120.525637 0.035578 BFGS: 31 15:41:25 -120.525889 0.021160 BFGS: 32 15:41:25 -120.526055 0.017366 BFGS: 33 15:41:25 -120.526113 0.011139 BFGS: 34 15:41:25 -120.526125 0.007547 BFGS: 35 15:41:25 -120.526132 0.005502 BFGS: 36 15:41:25 -120.526139 0.004143 BFGS: 37 15:41:25 -120.526141 0.004024 BFGS: 38 15:41:25 -120.526143 0.004142 BFGS: 39 15:41:25 -120.526144 0.003904 BFGS: 40 15:41:25 -120.526146 0.002822 BFGS: 41 15:41:25 -120.526147 0.001158 BFGS: 42 15:41:25 -120.526147 0.000264 BFGS: 43 15:41:25 -120.526147 0.000175 BFGS: 44 15:41:25 -120.526147 0.000142 BFGS: 45 15:41:25 -120.526147 0.000086 BFGS: 46 15:41:25 -120.526147 0.000046 BFGS: 47 15:41:25 -120.526147 0.000013 BFGS: 48 15:41:25 -120.526147 0.000002 BFGS: 49 15:41:25 -120.526147 0.000000 BFGS: 50 15:41:25 -120.526147 0.000000 Minimization converged after 50 steps. Maximum force component: 5.019593380707621e-09 eV/Angstrom Maximum stress component: 6.614219242520776e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.00823718e-01 3.89409659e-01 0.00000000e+00] [1.99176282e-01 6.10590341e-01 0.00000000e+00] [6.10590341e-01 8.00823718e-01 0.00000000e+00] [3.89409659e-01 1.99176282e-01 1.93880793e-33] [3.00823718e-01 8.89409659e-01 5.00000000e-01] [6.99176282e-01 1.10590341e-01 5.00000000e-01] [1.10590341e-01 3.00823718e-01 5.00000000e-01] [8.89409659e-01 6.99176282e-01 5.00000000e-01] [6.86606980e-01 9.85149898e-02 4.84701982e-34] [3.13393020e-01 9.01485010e-01 5.42866220e-33] [9.01485010e-01 6.86606980e-01 3.48985427e-33] [9.85149898e-02 3.13393020e-01 0.00000000e+00] [1.86606980e-01 5.98514990e-01 5.00000000e-01] [8.13393020e-01 4.01485010e-01 5.00000000e-01] [4.01485010e-01 1.86606980e-01 5.00000000e-01] [5.98514990e-01 8.13393020e-01 5.00000000e-01]] cellpar = Cell([[6.305552863420131, 4.019900497332788e-18, -8.475178786307095e-32], [-4.0199004973327845e-18, 6.3055528634201305, -1.7312571645519947e-17], [-3.552887571767818e-32, -1.0802834372835422e-17, 3.973431127671525]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40253387e-09 2.25486097e-09 -6.19091365e-27] [-2.40253387e-09 -2.25486097e-09 6.19095137e-27] [-2.25486097e-09 2.40253387e-09 -6.59641440e-27] [ 2.25486097e-09 -2.40253387e-09 6.59640215e-27] [ 2.40253387e-09 2.25486097e-09 -6.19091365e-27] [-2.40253387e-09 -2.25486097e-09 6.19096263e-27] [-2.25486097e-09 2.40253387e-09 -6.59640828e-27] [ 2.25486097e-09 -2.40253387e-09 6.59640215e-27] [ 1.22812949e-09 -5.01959338e-09 1.37818565e-26] [-1.22812949e-09 5.01959338e-09 -1.37818320e-26] [ 5.01959338e-09 1.22812949e-09 -3.37193674e-27] [-5.01959338e-09 -1.22812949e-09 3.37193674e-27] [ 1.22812949e-09 -5.01959338e-09 1.37818503e-26] [-1.22812949e-09 5.01959338e-09 -1.37818258e-26] [ 5.01959338e-09 1.22812949e-09 -3.37197960e-27] [-5.01959338e-09 -1.22812949e-09 3.37197348e-27]] stress = [ 6.61421924e-10 6.61421924e-10 -1.06989136e-10 8.53107652e-26 -2.95177227e-33 -7.97863652e-44] energy per atom = -6.695897075487227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0