element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP16_163_ac_i Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2415', '1.8524087', '0.32915991', '0.33398421', '0.11725308'] 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. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33398421 0.0048243 0.61725308]] spacegroup = 163 cell = [[5.2415, 0, 0], [-2.62075, 4.5392721539361, 0], [0, 0, 9.7094]] ========================================= Step Time Energy fmax BFGS: 0 09:05:52 -87.658684 3.4259 BFGS: 1 09:05:52 -88.300010 3.2739 BFGS: 2 09:05:52 -88.848586 3.0987 BFGS: 3 09:05:52 -89.306416 2.9084 BFGS: 4 09:05:52 -89.690470 2.7075 BFGS: 5 09:05:52 -90.016031 2.4996 BFGS: 6 09:05:52 -90.295479 2.2872 BFGS: 7 09:05:52 -90.538104 2.0722 BFGS: 8 09:05:52 -90.752190 1.8750 BFGS: 9 09:05:52 -90.943115 1.6766 BFGS: 10 09:05:52 -91.112429 1.4755 BFGS: 11 09:05:52 -91.261259 1.2731 BFGS: 12 09:05:52 -91.390343 1.0703 BFGS: 13 09:05:52 -91.500244 0.8735 BFGS: 14 09:05:52 -91.591591 0.6839 BFGS: 15 09:05:52 -91.664292 0.4978 BFGS: 16 09:05:52 -91.718437 0.3160 BFGS: 17 09:05:52 -91.753944 0.2060 BFGS: 18 09:05:52 -91.770472 0.1293 BFGS: 19 09:05:52 -91.773212 0.0961 BFGS: 20 09:05:52 -91.777433 0.0387 BFGS: 21 09:05:52 -91.778120 0.0257 BFGS: 22 09:05:52 -91.778218 0.0180 BFGS: 23 09:05:52 -91.778242 0.0155 BFGS: 24 09:05:52 -91.778277 0.0122 BFGS: 25 09:05:52 -91.778294 0.0114 BFGS: 26 09:05:52 -91.778303 0.0115 BFGS: 27 09:05:52 -91.778310 0.0113 BFGS: 28 09:05:52 -91.778324 0.0098 BFGS: 29 09:05:52 -91.778340 0.0061 BFGS: 30 09:05:52 -91.778351 0.0024 BFGS: 31 09:05:52 -91.778354 0.0007 BFGS: 32 09:05:52 -91.778354 0.0001 BFGS: 33 09:05:52 -91.778354 0.0000 BFGS: 34 09:05:52 -91.778354 0.0000 BFGS: 35 09:05:52 -91.778354 0.0000 BFGS: 36 09:05:52 -91.778354 0.0000 BFGS: 37 09:05:52 -91.778354 0.0000 BFGS: 38 09:05:52 -91.778354 0.0000 BFGS: 39 09:05:52 -91.778354 0.0000 Minimization converged after 39 steps. Maximum force component: 8.104137601675747e-09 eV/Angstrom Maximum stress component: 6.55100243906397e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 1.89349380e-34 2.50000000e-01] [2.52041800e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.38795200e-01 6.29753038e-03 6.25082417e-01] [9.93702470e-01 3.32497669e-01 6.25082417e-01] [6.67502331e-01 6.61204800e-01 6.25082417e-01] [9.93702470e-01 6.61204800e-01 8.74917583e-01] [6.67502331e-01 6.29753038e-03 8.74917583e-01] [3.38795200e-01 3.32497669e-01 8.74917583e-01] [6.61204800e-01 9.93702470e-01 3.74917583e-01] [6.29753038e-03 6.67502331e-01 3.74917583e-01] [3.32497669e-01 3.38795200e-01 3.74917583e-01] [6.29753038e-03 3.38795200e-01 1.25082417e-01] [3.32497669e-01 9.93702470e-01 1.25082417e-01] [6.61204800e-01 6.67502331e-01 1.25082417e-01]] cellpar = Cell([[4.949616441549586, 2.044041383283996e-17, 2.0500496853795612e-37], [-2.474808220774793, 4.286493577371079, 1.4032344335997445e-37], [2.2456634355419294e-36, 2.278723923609585e-36, 9.462211640573772]]) forces = [[-3.69065852e-68 -3.74499212e-68 -1.55507684e-31] [ 1.39143808e-48 -7.04468167e-32 -3.99074752e-69] [ 9.15130994e-32 -7.04468167e-32 -5.05399974e-31] [ 4.06724886e-32 7.04468167e-32 5.67533508e-69] [-8.10413760e-09 -6.07893469e-10 3.21765704e-09] [ 4.57851999e-09 -6.71444230e-09 3.21765704e-09] [ 3.52561761e-09 7.32233577e-09 3.21765704e-09] [-3.52561761e-09 7.32233577e-09 -3.21765704e-09] [ 8.10413760e-09 -6.07893469e-10 -3.21765704e-09] [-4.57851999e-09 -6.71444230e-09 -3.21765704e-09] [ 8.10413760e-09 6.07893469e-10 -3.21765704e-09] [-4.57851999e-09 6.71444230e-09 -3.21765704e-09] [-3.52561761e-09 -7.32233577e-09 -3.21765704e-09] [ 3.52561761e-09 -7.32233577e-09 3.21765704e-09] [-8.10413760e-09 6.07893469e-10 3.21765704e-09] [ 4.57851999e-09 6.71444230e-09 3.21765704e-09]] stress = [ 6.55100244e-11 6.55100244e-11 -1.87012951e-11 1.44125547e-46 4.02517599e-47 -1.15007775e-26] energy per atom = -5.736147140973092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0