element(s): ['C', 'Ti'] AFLOW prototype label: AB2_cF48_227_c_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7654', '0.75532897'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.88032897 0.88032897 0.88032897]] spacegroup = 227 cell = [[8.7654, 0, 0], [0, 8.7654, 0], [0, 0, 8.7654]] ========================================= Step Time Energy fmax BFGS: 0 17:19:54 -271.521716 6.0512 BFGS: 1 17:19:54 -280.200978 4.7323 BFGS: 2 17:19:55 -286.593901 3.2327 BFGS: 3 17:19:55 -290.531962 1.6971 BFGS: 4 17:19:55 -292.104726 0.5407 BFGS: 5 17:19:55 -292.172157 0.5824 BFGS: 6 17:19:55 -292.191716 0.5847 BFGS: 7 17:19:55 -292.256101 0.5678 BFGS: 8 17:19:55 -292.316082 0.5391 BFGS: 9 17:19:55 -292.376780 0.5045 BFGS: 10 17:19:55 -292.437781 0.4662 BFGS: 11 17:19:55 -292.497834 0.4251 BFGS: 12 17:19:56 -292.555536 0.3818 BFGS: 13 17:19:56 -292.609526 0.3369 BFGS: 14 17:19:56 -292.658584 0.2904 BFGS: 15 17:19:56 -292.701668 0.2427 BFGS: 16 17:19:56 -292.737920 0.1939 BFGS: 17 17:19:56 -292.766640 0.1441 BFGS: 18 17:19:57 -292.787251 0.0933 BFGS: 19 17:19:57 -292.799252 0.0424 BFGS: 20 17:19:57 -292.802313 0.0027 BFGS: 21 17:19:58 -292.802318 0.0018 BFGS: 22 17:19:58 -292.802321 0.0000 BFGS: 23 17:19:58 -292.802321 0.0000 BFGS: 24 17:19:59 -292.802321 0.0000 Minimization converged after 24 steps. Maximum force component: 4.00665164267408e-09 eV/Angstrom Maximum stress component: 3.5841762455556527e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.125 0.125 0.125 ] [0.875 0.375 0.625 ] [0.375 0.625 0.875 ] [0.625 0.875 0.375 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.625 0.625 ] [0.875 0.875 0.125 ] [0.375 0.125 0.375 ] [0.375 0.375 0.125 ] [0.875 0.125 0.875 ] [0.625 0.125 0.625 ] [0.125 0.875 0.875 ] [0.125 0.375 0.375 ] [0.625 0.625 0.125 ] [0.86568721 0.86568721 0.86568721] [0.13431279 0.63431279 0.36568721] [0.63431279 0.36568721 0.13431279] [0.36568721 0.13431279 0.63431279] [0.61568721 0.11568721 0.88431279] [0.38431279 0.38431279 0.38431279] [0.11568721 0.88431279 0.61568721] [0.88431279 0.61568721 0.11568721] [0.11568721 0.61568721 0.88431279] [0.61568721 0.88431279 0.11568721] [0.88431279 0.11568721 0.61568721] [0.63431279 0.13431279 0.36568721] [0.13431279 0.36568721 0.63431279] [0.36568721 0.63431279 0.13431279] [0.86568721 0.36568721 0.36568721] [0.13431279 0.13431279 0.86568721] [0.63431279 0.86568721 0.63431279] [0.61568721 0.61568721 0.38431279] [0.38431279 0.88431279 0.88431279] [0.11568721 0.38431279 0.11568721] [0.11568721 0.11568721 0.38431279] [0.61568721 0.38431279 0.61568721] [0.63431279 0.63431279 0.86568721] [0.13431279 0.86568721 0.13431279] [0.36568721 0.86568721 0.36568721] [0.86568721 0.13431279 0.13431279] [0.88431279 0.38431279 0.88431279] [0.38431279 0.61568721 0.61568721] [0.38431279 0.11568721 0.11568721] [0.86568721 0.63431279 0.63431279] [0.36568721 0.36568721 0.86568721] [0.88431279 0.88431279 0.38431279]] cellpar = Cell([[8.635739094915483, 3.712723958632211e-33, -8.832551568868368e-34], [-4.91917526072506e-33, 8.635739094915483, 1.56191875461674e-17], [-1.7701408535030758e-32, 1.5619187546167422e-17, 8.635739094915483]]) forces = [[ 8.87030854e-33 1.41924937e-31 1.77406171e-32] [-3.19331107e-31 -5.32218512e-32 -1.33054628e-31] [-6.65273141e-33 -1.50795245e-31 -2.84958662e-31] [ 1.59665554e-31 9.75733940e-32 -3.37071725e-31] [ 1.81841325e-31 6.20921598e-32 -3.10460799e-32] [-7.09624683e-32 -3.54812342e-32 4.61256044e-31] [ 1.77406171e-32 7.62846535e-31 7.27365300e-31] [-7.57918955e-65 1.33054628e-31 2.40651688e-49] [ 1.77406171e-31 -1.15314011e-31 -5.32218512e-32] [-2.74979565e-31 -3.54812342e-32 -6.03180981e-31] [-3.37071725e-31 8.87030854e-32 1.60434459e-49] [-7.09624683e-32 -3.72552959e-31 3.37071725e-31] [ 8.87030854e-32 3.54812342e-32 -2.66109256e-32] [-3.76988113e-32 1.85722085e-31 3.00481702e-31] [ 8.87030854e-32 1.41924937e-31 -1.06443702e-31] [-7.09624683e-32 9.62606752e-50 5.32218512e-32] [-4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 -4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [-4.00665164e-09 4.00665164e-09 4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [-4.00665164e-09 4.00665164e-09 4.00665164e-09] [-4.00665164e-09 -4.00665164e-09 -4.00665164e-09] [ 4.00665164e-09 4.00665164e-09 4.00665164e-09]] stress = [ 3.58417625e-10 3.58417625e-10 3.58417625e-10 7.82600598e-26 4.17424376e-58 -3.67622570e-59] energy per atom = -6.100048349361233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0