element(s): ['O', 'Ti'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9432', '0.34065029'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.34065029 0.34065029 0.34065029] [0. 0. 0. ]] spacegroup = 205 cell = [[4.9432, 0, 0], [0, 4.9432, 0], [0, 0, 4.9432]] ========================================= Step Time Energy fmax BFGS: 0 15:02:43 -66.453004 28.4995 BFGS: 1 15:02:43 -70.576192 25.7339 BFGS: 2 15:02:43 -74.342151 23.1323 BFGS: 3 15:02:43 -77.812240 20.6619 BFGS: 4 15:02:43 -81.078382 18.2729 BFGS: 5 15:02:43 -84.275918 15.9133 BFGS: 6 15:02:43 -87.544542 13.4740 BFGS: 7 15:02:43 -90.938269 10.9453 BFGS: 8 15:02:43 -94.431719 8.3459 BFGS: 9 15:02:43 -97.689054 5.9237 BFGS: 10 15:02:43 -100.727728 6.2279 BFGS: 11 15:02:43 -103.566949 6.4637 BFGS: 12 15:02:43 -106.253409 6.7251 BFGS: 13 15:02:43 -108.862501 7.1402 BFGS: 14 15:02:43 -111.500189 7.7986 BFGS: 15 15:02:43 -114.336393 8.8777 BFGS: 16 15:02:43 -117.606035 10.4557 BFGS: 17 15:02:43 -121.520397 12.1758 BFGS: 18 15:02:44 -125.865427 11.9109 BFGS: 19 15:02:44 -128.469975 9.1696 BFGS: 20 15:02:44 -128.686397 9.2588 BFGS: 21 15:02:44 -129.910443 9.2258 BFGS: 22 15:02:44 -131.122812 9.0595 BFGS: 23 15:02:44 -132.323976 8.8275 BFGS: 24 15:02:44 -133.505150 8.5266 BFGS: 25 15:02:44 -134.657777 8.1694 BFGS: 26 15:02:44 -135.772924 7.7564 BFGS: 27 15:02:44 -136.841101 7.2856 BFGS: 28 15:02:44 -137.854431 6.7819 BFGS: 29 15:02:44 -138.800125 6.1866 BFGS: 30 15:02:44 -139.666047 5.5406 BFGS: 31 15:02:44 -140.438701 4.9698 BFGS: 32 15:02:44 -141.102652 4.2727 BFGS: 33 15:02:44 -141.641722 3.4118 BFGS: 34 15:02:44 -142.038749 2.3780 BFGS: 35 15:02:44 -142.276344 1.1659 BFGS: 36 15:02:44 -142.338629 0.0986 BFGS: 37 15:02:44 -142.339225 0.0145 BFGS: 38 15:02:44 -142.339226 0.0040 BFGS: 39 15:02:44 -142.339226 0.0006 BFGS: 40 15:02:44 -142.339226 0.0000 BFGS: 41 15:02:44 -142.339226 0.0000 BFGS: 42 15:02:44 -142.339226 0.0000 BFGS: 43 15:02:44 -142.339226 0.0000 Minimization converged after 43 steps. Maximum force component: 1.2012711145723659e-09 eV/Angstrom Maximum stress component: 8.669365172941014e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.42464122 0.42464122 0.42464122] [0.07535878 0.57535878 0.92464122] [0.57535878 0.92464122 0.07535878] [0.92464122 0.07535878 0.57535878] [0.57535878 0.57535878 0.57535878] [0.92464122 0.42464122 0.07535878] [0.42464122 0.07535878 0.92464122] [0.07535878 0.92464122 0.42464122] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.927264494688513, -6.853479557395306e-37, 0.0], [-1.1661410323455574e-36, 4.927264494688513, 0.0], [0.0, 0.0, 4.927264494688513]]) forces = [[-1.20127111e-09 -1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 -1.20127111e-09 1.20127111e-09] [-1.20127111e-09 1.20127111e-09 1.20127111e-09] [ 1.20127111e-09 1.20127111e-09 1.20127111e-09] [-1.20127111e-09 -1.20127111e-09 1.20127111e-09] [-1.20127111e-09 1.20127111e-09 -1.20127111e-09] [ 1.20127111e-09 -1.20127111e-09 -1.20127111e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.66936517e-12 -8.66936517e-12 -8.66936517e-12 0.00000000e+00 0.00000000e+00 1.86453926e-64] energy per atom = -11.86160220359839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0