element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 17:09:37 -106.123205 0.803294 BFGS: 1 17:09:37 -106.154739 0.790495 BFGS: 2 17:09:38 -106.274597 0.734324 BFGS: 3 17:09:38 -106.369647 0.677117 BFGS: 4 17:09:38 -106.442295 0.619580 BFGS: 5 17:09:38 -106.495318 0.562565 BFGS: 6 17:09:38 -106.532046 0.507166 BFGS: 7 17:09:38 -106.556620 0.454868 BFGS: 8 17:09:38 -106.574232 0.407670 BFGS: 9 17:09:38 -106.590419 0.367503 BFGS: 10 17:09:38 -106.608645 0.334660 BFGS: 11 17:09:38 -106.629788 0.308085 BFGS: 12 17:09:38 -106.653396 0.300991 BFGS: 13 17:09:38 -106.678362 0.349270 BFGS: 14 17:09:38 -106.703160 0.386422 BFGS: 15 17:09:38 -106.725961 0.405449 BFGS: 16 17:09:38 -106.743055 0.380893 BFGS: 17 17:09:38 -106.754955 0.324861 BFGS: 18 17:09:38 -106.776613 0.295236 BFGS: 19 17:09:38 -106.800874 0.311237 BFGS: 20 17:09:38 -106.829509 0.303006 BFGS: 21 17:09:38 -106.851854 0.278716 BFGS: 22 17:09:38 -106.870531 0.245487 BFGS: 23 17:09:38 -106.885260 0.203031 BFGS: 24 17:09:38 -106.896119 0.157338 BFGS: 25 17:09:38 -106.902284 0.104974 BFGS: 26 17:09:38 -106.905383 0.082596 BFGS: 27 17:09:38 -106.908081 0.068226 BFGS: 28 17:09:38 -106.910927 0.047985 BFGS: 29 17:09:38 -106.912136 0.023028 BFGS: 30 17:09:38 -106.912430 0.017212 BFGS: 31 17:09:38 -106.912505 0.012938 BFGS: 32 17:09:38 -106.912570 0.006678 BFGS: 33 17:09:38 -106.912598 0.004032 BFGS: 34 17:09:38 -106.912606 0.001344 BFGS: 35 17:09:38 -106.912607 0.000195 BFGS: 36 17:09:39 -106.912607 0.000058 BFGS: 37 17:09:39 -106.912607 0.000006 BFGS: 38 17:09:39 -106.912607 0.000001 BFGS: 39 17:09:39 -106.912607 0.000000 BFGS: 40 17:09:39 -106.912607 0.000000 Minimization converged after 40 steps. Maximum force component: 1.3453362801853873e-09 eV/Angstrom Maximum stress component: 1.6533983681244403e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.11867612e-33 9.24040053e-33 2.46451153e-01] [5.00000000e-01 5.00000000e-01 7.46451153e-01] [0.00000000e+00 5.00000000e-01 4.96451153e-01] [5.00000000e-01 8.62437383e-32 9.96451153e-01] [5.00000000e-01 0.00000000e+00 5.03548847e-01] [0.00000000e+00 5.00000000e-01 3.54884681e-03] [5.00000000e-01 5.00000000e-01 2.53548847e-01] [2.65873398e-33 0.00000000e+00 7.53548847e-01] [0.00000000e+00 0.00000000e+00 4.13583454e-01] [5.00000000e-01 5.00000000e-01 9.13583454e-01] [0.00000000e+00 5.00000000e-01 6.63583454e-01] [5.00000000e-01 0.00000000e+00 1.63583454e-01] [5.00000000e-01 6.16026702e-33 3.36416546e-01] [9.94465192e-33 5.00000000e-01 8.36416546e-01] [5.00000000e-01 5.00000000e-01 8.64165463e-02] [6.64142020e-33 0.00000000e+00 5.86416546e-01] [0.00000000e+00 0.00000000e+00 7.49760048e-02] [5.00000000e-01 5.00000000e-01 5.74976005e-01] [0.00000000e+00 5.00000000e-01 3.24976005e-01] [5.00000000e-01 0.00000000e+00 8.24976005e-01] [5.00000000e-01 0.00000000e+00 6.75023995e-01] [0.00000000e+00 5.00000000e-01 1.75023995e-01] [5.00000000e-01 5.00000000e-01 4.25023995e-01] [0.00000000e+00 2.46410681e-32 9.25023995e-01]] cellpar = Cell([[4.0017588859471624, 4.699662572806005e-37, -7.356306309372852e-39], [-1.1927869449552624e-36, 4.0017588859471624, 4.2948880756840226e-17], [2.0661024421884e-53, 2.7217250480926895e-16, 23.24534851225603]]) forces = [[-6.16568581e-33 6.45662666e-27 5.51429532e-10] [-2.46627433e-32 6.45641702e-27 5.51429532e-10] [-2.46627433e-32 6.45650334e-27 5.51429532e-10] [-2.46627433e-32 6.45651568e-27 5.51429532e-10] [-4.90142199e-64 -6.45645402e-27 -5.51429532e-10] [-1.23313716e-32 -6.45661433e-27 -5.51429532e-10] [-4.90123821e-64 -6.45651568e-27 -5.51429532e-10] [ 4.93254865e-32 -6.45649718e-27 -5.51429532e-10] [ 2.46627433e-32 -1.57521334e-26 -1.34533628e-09] [-1.19577457e-63 -1.57520965e-26 -1.34533628e-09] [-1.19576354e-63 -1.57521334e-26 -1.34533628e-09] [ 1.23313716e-32 -1.57521088e-26 -1.34533628e-09] [-2.46627433e-32 1.57520718e-26 1.34533628e-09] [-2.46627433e-32 1.57521458e-26 1.34533628e-09] [ 1.23313716e-32 1.57518005e-26 1.34533628e-09] [ 1.19570841e-63 1.57523184e-26 1.34533628e-09] [ 1.23313716e-32 4.32108165e-27 3.69045001e-10] [ 1.23313716e-32 4.32093367e-27 3.69045001e-10] [-9.86509730e-32 4.32098300e-27 3.69045001e-10] [-4.93254865e-32 4.32103232e-27 3.69045001e-10] [ 2.46627433e-32 -4.32103232e-27 -3.69045001e-10] [ 2.46627433e-32 -4.32106932e-27 -3.69045001e-10] [ 2.46627433e-32 -4.32103232e-27 -3.69045001e-10] [ 4.93254865e-32 -4.32108165e-27 -3.69045001e-10]] stress = [ 1.51756309e-10 1.51756309e-10 1.65339837e-10 -1.26955042e-26 4.82376679e-63 5.64383611e-63] energy per atom = -4.454691946344291 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0