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 18:50:37 -47.541758 6.8144 BFGS: 1 18:50:37 -48.487087 6.9229 BFGS: 2 18:50:37 -49.470181 6.9894 BFGS: 3 18:50:37 -50.469860 7.0103 BFGS: 4 18:50:37 -51.465121 6.9862 BFGS: 5 18:50:37 -52.440113 6.9029 BFGS: 6 18:50:37 -53.387520 6.7353 BFGS: 7 18:50:37 -54.351779 6.6023 BFGS: 8 18:50:37 -55.317732 6.4419 BFGS: 9 18:50:37 -56.258244 6.1711 BFGS: 10 18:50:37 -57.157308 5.8220 BFGS: 11 18:50:37 -58.004367 5.5549 BFGS: 12 18:50:37 -58.785382 5.1898 BFGS: 13 18:50:37 -59.487828 4.7666 BFGS: 14 18:50:37 -60.098858 4.2258 BFGS: 15 18:50:37 -60.610771 3.6003 BFGS: 16 18:50:37 -61.024079 3.0175 BFGS: 17 18:50:37 -61.361272 2.5141 BFGS: 18 18:50:37 -61.630473 1.9959 BFGS: 19 18:50:37 -61.837931 1.5041 BFGS: 20 18:50:37 -61.984451 1.0112 BFGS: 21 18:50:37 -62.077085 0.5835 BFGS: 22 18:50:37 -62.121487 0.5325 BFGS: 23 18:50:37 -62.129753 0.5140 BFGS: 24 18:50:37 -62.137786 0.3791 BFGS: 25 18:50:37 -62.144033 0.1503 BFGS: 26 18:50:37 -62.145747 0.1160 BFGS: 27 18:50:37 -62.146221 0.0583 BFGS: 28 18:50:37 -62.146347 0.0203 BFGS: 29 18:50:37 -62.146382 0.0217 BFGS: 30 18:50:37 -62.146411 0.0208 BFGS: 31 18:50:37 -62.146449 0.0168 BFGS: 32 18:50:37 -62.146475 0.0090 BFGS: 33 18:50:37 -62.146482 0.0024 BFGS: 34 18:50:37 -62.146483 0.0002 BFGS: 35 18:50:37 -62.146483 0.0000 BFGS: 36 18:50:37 -62.146483 0.0000 BFGS: 37 18:50:37 -62.146483 0.0000 BFGS: 38 18:50:37 -62.146483 0.0000 BFGS: 39 18:50:37 -62.146483 0.0000 Minimization converged after 39 steps. Maximum force component: 2.262039569700007e-09 eV/Angstrom Maximum stress component: 6.57224239502168e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[4.01335440e-01 1.05280124e-32 0.00000000e+00] [1.00000000e+00 4.01335440e-01 0.00000000e+00] [5.98664560e-01 5.98664560e-01 1.29805440e-34] [7.44513283e-01 2.25548626e-33 5.00000000e-01] [1.00000000e+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([[4.731637706552361, 1.851647553149806e-17, 1.0713405407505462e-37], [-2.3658188532761804, 4.0977184553786845, 2.081018571484787e-36], [-7.3680083014257015e-37, 4.232156886825335e-36, 2.8871377581532176]]) forces = [[-4.36568032e-10 -1.70843623e-27 -9.88480227e-48] [ 2.18284016e-10 -3.78079006e-10 -1.92006709e-46] [ 2.18284016e-10 3.78079006e-10 2.01891511e-46] [ 2.26203957e-09 8.85130670e-27 5.12172496e-47] [-1.13101978e-09 1.95898373e-09 9.94866185e-46] [-1.13101978e-09 -1.95898373e-09 -1.04608343e-45] [ 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 = [-6.57224240e-11 -6.57224240e-11 4.66460593e-12 9.91325559e-47 -1.50690364e-47 -8.12794971e-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