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 16:54:09 -105.996204 6.6683 BFGS: 1 16:54:09 -107.618458 6.5094 BFGS: 2 16:54:09 -109.087737 6.3067 BFGS: 3 16:54:09 -110.421135 6.0685 BFGS: 4 16:54:09 -111.628906 5.7998 BFGS: 5 16:54:09 -112.721507 5.5076 BFGS: 6 16:54:09 -113.709197 5.1974 BFGS: 7 16:54:09 -114.601357 4.8734 BFGS: 8 16:54:09 -115.406813 4.5489 BFGS: 9 16:54:09 -116.133493 4.2220 BFGS: 10 16:54:09 -116.786769 3.8895 BFGS: 11 16:54:09 -117.370761 3.5516 BFGS: 12 16:54:09 -117.889137 3.2092 BFGS: 13 16:54:09 -118.348478 2.8792 BFGS: 14 16:54:09 -118.753581 2.5515 BFGS: 15 16:54:09 -119.107708 2.2284 BFGS: 16 16:54:09 -119.414023 1.9135 BFGS: 17 16:54:09 -119.675775 1.6203 BFGS: 18 16:54:09 -119.896629 1.3500 BFGS: 19 16:54:09 -120.079355 1.0931 BFGS: 20 16:54:09 -120.226605 0.8493 BFGS: 21 16:54:09 -120.340692 0.6404 BFGS: 22 16:54:09 -120.424376 0.4558 BFGS: 23 16:54:09 -120.480080 0.2797 BFGS: 24 16:54:09 -120.509137 0.1171 BFGS: 25 16:54:09 -120.515396 0.1068 BFGS: 26 16:54:09 -120.517356 0.0948 BFGS: 27 16:54:09 -120.521865 0.0937 BFGS: 28 16:54:09 -120.524344 0.0608 BFGS: 29 16:54:09 -120.525356 0.0435 BFGS: 30 16:54:09 -120.525637 0.0356 BFGS: 31 16:54:09 -120.525889 0.0212 BFGS: 32 16:54:09 -120.526055 0.0174 BFGS: 33 16:54:09 -120.526113 0.0111 BFGS: 34 16:54:09 -120.526125 0.0075 BFGS: 35 16:54:09 -120.526132 0.0055 BFGS: 36 16:54:09 -120.526139 0.0041 BFGS: 37 16:54:09 -120.526141 0.0040 BFGS: 38 16:54:09 -120.526143 0.0041 BFGS: 39 16:54:09 -120.526144 0.0039 BFGS: 40 16:54:10 -120.526146 0.0028 BFGS: 41 16:54:10 -120.526147 0.0012 BFGS: 42 16:54:10 -120.526147 0.0003 BFGS: 43 16:54:10 -120.526147 0.0002 BFGS: 44 16:54:10 -120.526147 0.0001 BFGS: 45 16:54:10 -120.526147 0.0001 BFGS: 46 16:54:10 -120.526147 0.0000 BFGS: 47 16:54:10 -120.526147 0.0000 BFGS: 48 16:54:10 -120.526147 0.0000 BFGS: 49 16:54:10 -120.526147 0.0000 BFGS: 50 16:54:10 -120.526147 0.0000 Minimization converged after 50 steps. Maximum force component: 5.019600944969339e-09 eV/Angstrom Maximum stress component: 6.614241426004827e-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 1.93880793e-33] [1.99176282e-01 6.10590341e-01 4.65313903e-33] [6.10590341e-01 8.00823718e-01 0.00000000e+00] [3.89409659e-01 1.99176282e-01 2.13268872e-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 1.45410595e-33] [3.13393020e-01 9.01485010e-01 5.42866220e-33] [9.01485010e-01 6.86606980e-01 7.75523172e-34] [9.85149898e-02 3.13393020e-01 2.71433110e-33] [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([[6.305552863420133, 2.7162682667897354e-18, 5.281555269060135e-32], [-2.716268266789736e-18, 6.305552863420133, 2.891933736161943e-17], [-6.13275769138676e-32, 1.809580445394656e-17, 3.9734311276715246]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40252513e-09 2.25486567e-09 1.03415549e-26] [-2.40252513e-09 -2.25486567e-09 -1.03415426e-26] [-2.25486567e-09 2.40252513e-09 1.10187697e-26] [ 2.25486567e-09 -2.40252513e-09 -1.10187697e-26] [ 2.40252513e-09 2.25486567e-09 1.03415549e-26] [-2.40252513e-09 -2.25486567e-09 -1.03415549e-26] [-2.25486567e-09 2.40252513e-09 1.10187697e-26] [ 2.25486567e-09 -2.40252513e-09 -1.10187697e-26] [ 1.22813158e-09 -5.01960094e-09 -2.30215393e-26] [-1.22813158e-09 5.01960094e-09 2.30215393e-26] [ 5.01960094e-09 1.22813158e-09 5.63262721e-27] [-5.01960094e-09 -1.22813158e-09 -5.63261497e-27] [ 1.22813158e-09 -5.01960094e-09 -2.30215332e-26] [-1.22813158e-09 5.01960094e-09 2.30215301e-26] [ 5.01960094e-09 1.22813158e-09 5.63262721e-27] [-5.01960094e-09 -1.22813158e-09 -5.63262721e-27]] stress = [ 6.61424143e-10 6.61424143e-10 -1.06990228e-10 1.53628028e-26 -4.42765840e-33 4.96014189e-33] energy per atom = -6.695897075487231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0