element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_189_fg_ad Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3948', '0.58415511', '0.5999051', '0.26202319'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.4000949 0. 0. ] [0.73797681 0. 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 189 cell = [[5.3948, 0, 0], [-2.6974, 4.6720338483363, 0], [0, 0, 3.1514]] ========================================= Step Time Energy fmax BFGS: 0 15:37:24 -47.541758 6.814388 BFGS: 1 15:37:25 -48.487087 6.922916 BFGS: 2 15:37:25 -49.470181 6.989382 BFGS: 3 15:37:25 -50.469860 7.010286 BFGS: 4 15:37:25 -51.465121 6.986190 BFGS: 5 15:37:25 -52.440113 6.902943 BFGS: 6 15:37:25 -53.387520 6.735321 BFGS: 7 15:37:25 -54.351779 6.602297 BFGS: 8 15:37:25 -55.317732 6.441899 BFGS: 9 15:37:25 -56.258244 6.171078 BFGS: 10 15:37:25 -57.157308 5.822048 BFGS: 11 15:37:25 -58.004367 5.554939 BFGS: 12 15:37:26 -58.785382 5.189810 BFGS: 13 15:37:26 -59.487828 4.766635 BFGS: 14 15:37:26 -60.098858 4.225756 BFGS: 15 15:37:26 -60.610771 3.600252 BFGS: 16 15:37:26 -61.024079 3.017526 BFGS: 17 15:37:26 -61.361272 2.514114 BFGS: 18 15:37:26 -61.630473 1.995871 BFGS: 19 15:37:26 -61.837931 1.504062 BFGS: 20 15:37:26 -61.984451 1.011236 BFGS: 21 15:37:26 -62.077085 0.583539 BFGS: 22 15:37:26 -62.121487 0.532534 BFGS: 23 15:37:26 -62.129753 0.513954 BFGS: 24 15:37:26 -62.137786 0.379137 BFGS: 25 15:37:26 -62.144033 0.150324 BFGS: 26 15:37:26 -62.145747 0.116031 BFGS: 27 15:37:26 -62.146221 0.058276 BFGS: 28 15:37:26 -62.146347 0.020308 BFGS: 29 15:37:26 -62.146382 0.021688 BFGS: 30 15:37:26 -62.146411 0.020833 BFGS: 31 15:37:26 -62.146449 0.016839 BFGS: 32 15:37:26 -62.146475 0.008954 BFGS: 33 15:37:26 -62.146482 0.002431 BFGS: 34 15:37:26 -62.146483 0.000221 BFGS: 35 15:37:26 -62.146483 0.000023 BFGS: 36 15:37:26 -62.146483 0.000002 BFGS: 37 15:37:26 -62.146483 0.000000 BFGS: 38 15:37:26 -62.146483 0.000000 BFGS: 39 15:37:26 -62.146483 0.000000 Minimization converged after 39 steps. Maximum force component: 2.262016350928341e-09 eV/Angstrom Maximum stress component: 6.572739361375719e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[4.01335440e-01 0.00000000e+00 1.25325300e-34] [9.38552859e-17 4.01335440e-01 1.05027469e-34] [5.98664560e-01 5.98664560e-01 0.00000000e+00] [7.44513283e-01 6.01602564e-33 5.00000000e-01] [0.00000000e+00 7.44513283e-01 5.00000000e-01] [2.55486717e-01 2.55486717e-01 5.00000000e-01] [8.23180118e-17 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[4.7316377065523625, 5.1469834985856556e-17, -1.3533232622277592e-39], [-2.3658188532761812, 4.09771845537868, 7.051061541522029e-38], [1.3965756790046645e-36, -1.5200263722311936e-37, 2.887137758153217]]) forces = [[-4.36558965e-10 -4.74873620e-27 1.24862773e-49] [ 2.18279483e-10 -3.78071154e-10 -6.50557866e-48] [ 2.18279483e-10 3.78071154e-10 6.38071589e-48] [ 2.26201635e-09 2.46058414e-26 -6.46972473e-49] [-1.13100818e-09 1.95896362e-09 3.37084483e-47] [-1.13100818e-09 -1.95896362e-09 1.89795842e-31] [ 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 = [-6.57273936e-11 -6.57273936e-11 4.66146636e-12 -2.39479718e-48 3.21587050e-47 -2.26986494e-27] energy per atom = -6.905164782196658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0