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: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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 16:54:52 -85.057409 7.0455 BFGS: 1 16:54:52 -86.886284 6.7785 BFGS: 2 16:54:52 -88.516234 6.5135 BFGS: 3 16:54:52 -89.957835 6.2096 BFGS: 4 16:54:52 -91.237870 5.8792 BFGS: 5 16:54:52 -92.377440 5.5297 BFGS: 6 16:54:52 -93.393914 5.1832 BFGS: 7 16:54:52 -94.310443 4.8628 BFGS: 8 16:54:52 -95.144573 4.5392 BFGS: 9 16:54:52 -95.903685 4.2120 BFGS: 10 16:54:52 -96.591999 3.8838 BFGS: 11 16:54:52 -97.212637 3.5548 BFGS: 12 16:54:52 -97.768895 3.2284 BFGS: 13 16:54:52 -98.268125 2.9155 BFGS: 14 16:54:52 -98.713744 2.6137 BFGS: 15 16:54:52 -99.107925 2.3186 BFGS: 16 16:54:52 -99.453266 2.0319 BFGS: 17 16:54:52 -99.752258 1.7540 BFGS: 18 16:54:52 -100.006995 1.4816 BFGS: 19 16:54:52 -100.218096 1.2044 BFGS: 20 16:54:52 -100.384823 0.9276 BFGS: 21 16:54:53 -100.508005 0.6570 BFGS: 22 16:54:53 -100.589030 0.4251 BFGS: 23 16:54:53 -100.628596 0.2126 BFGS: 24 16:54:53 -100.633998 0.1157 BFGS: 25 16:54:53 -100.635386 0.0912 BFGS: 26 16:54:53 -100.638141 0.0436 BFGS: 27 16:54:53 -100.638713 0.0399 BFGS: 28 16:54:53 -100.638976 0.0406 BFGS: 29 16:54:53 -100.639152 0.0365 BFGS: 30 16:54:53 -100.639303 0.0249 BFGS: 31 16:54:53 -100.639361 0.0148 BFGS: 32 16:54:53 -100.639386 0.0093 BFGS: 33 16:54:53 -100.639406 0.0094 BFGS: 34 16:54:53 -100.639423 0.0070 BFGS: 35 16:54:53 -100.639432 0.0035 BFGS: 36 16:54:53 -100.639435 0.0025 BFGS: 37 16:54:53 -100.639437 0.0022 BFGS: 38 16:54:53 -100.639438 0.0019 BFGS: 39 16:54:53 -100.639439 0.0012 BFGS: 40 16:54:53 -100.639439 0.0011 BFGS: 41 16:54:53 -100.639440 0.0007 BFGS: 42 16:54:53 -100.639440 0.0004 BFGS: 43 16:54:53 -100.639440 0.0001 BFGS: 44 16:54:53 -100.639440 0.0000 BFGS: 45 16:54:53 -100.639440 0.0000 BFGS: 46 16:54:53 -100.639440 0.0000 BFGS: 47 16:54:53 -100.639440 0.0000 BFGS: 48 16:54:53 -100.639440 0.0000 Minimization converged after 48 steps. Maximum force component: 2.6921926458978186e-09 eV/Angstrom Maximum stress component: 1.465631407117746e-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] [7.99033057e-01 3.73527264e-01 0.00000000e+00] [2.00966943e-01 6.26472736e-01 1.54659585e-33] [6.26472736e-01 7.99033057e-01 0.00000000e+00] [3.73527264e-01 2.00966943e-01 3.86648962e-34] [2.99033057e-01 8.73527264e-01 5.00000000e-01] [7.00966943e-01 1.26472736e-01 5.00000000e-01] [1.26472736e-01 2.99033057e-01 5.00000000e-01] [8.73527264e-01 7.00966943e-01 5.00000000e-01] [7.00644962e-01 1.07599124e-01 0.00000000e+00] [2.99355038e-01 8.92400876e-01 0.00000000e+00] [8.92400876e-01 7.00644962e-01 0.00000000e+00] [1.07599124e-01 2.99355038e-01 0.00000000e+00] [2.00644962e-01 6.07599124e-01 5.00000000e-01] [7.99355038e-01 3.92400876e-01 5.00000000e-01] [3.92400876e-01 2.00644962e-01 5.00000000e-01] [6.07599124e-01 7.99355038e-01 5.00000000e-01]] cellpar = Cell([[6.323196358308485, -3.272363942472974e-19, -1.6336157911111978e-31], [3.2723639424729757e-19, 6.323196358308488, -2.5592544970553722e-17], [-8.249690190530281e-32, -1.6141410798962088e-17, 3.9848651052860165]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36907122e-09 9.29120387e-10 -3.76052620e-27] [ 2.36907122e-09 -9.29120387e-10 3.76052467e-27] [-9.29120387e-10 -2.36907122e-09 9.58859383e-27] [ 9.29120387e-10 2.36907122e-09 -9.58860611e-27] [-2.36907122e-09 9.29120387e-10 -3.76052774e-27] [ 2.36907122e-09 -9.29120387e-10 3.76052774e-27] [-9.29120387e-10 -2.36907122e-09 9.58858769e-27] [ 9.29120387e-10 2.36907122e-09 -9.58859997e-27] [ 2.69219265e-09 1.24040481e-09 -5.02042229e-27] [-2.69219265e-09 -1.24040481e-09 5.02042229e-27] [-1.24040481e-09 2.69219265e-09 -1.08963976e-26] [ 1.24040481e-09 -2.69219265e-09 1.08963976e-26] [ 2.69219265e-09 1.24040481e-09 -5.02042229e-27] [-2.69219265e-09 -1.24040481e-09 5.02042229e-27] [-1.24040481e-09 2.69219265e-09 -1.08963976e-26] [ 1.24040481e-09 -2.69219265e-09 1.08963976e-26]] stress = [-9.85710603e-11 -9.85710603e-11 1.46563141e-10 2.75001164e-26 -3.24571652e-42 8.84307105e-47] energy per atom = -5.591080010867315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0