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 09:47:16 -106.123205 0.8033 BFGS: 1 09:47:16 -106.154739 0.7905 BFGS: 2 09:47:17 -106.274597 0.7343 BFGS: 3 09:47:17 -106.369647 0.6771 BFGS: 4 09:47:17 -106.442295 0.6196 BFGS: 5 09:47:17 -106.495318 0.5626 BFGS: 6 09:47:17 -106.532046 0.5072 BFGS: 7 09:47:17 -106.556620 0.4549 BFGS: 8 09:47:17 -106.574232 0.4077 BFGS: 9 09:47:17 -106.590419 0.3675 BFGS: 10 09:47:17 -106.608645 0.3347 BFGS: 11 09:47:17 -106.629788 0.3081 BFGS: 12 09:47:17 -106.653396 0.3010 BFGS: 13 09:47:17 -106.678362 0.3493 BFGS: 14 09:47:17 -106.703160 0.3864 BFGS: 15 09:47:17 -106.725961 0.4054 BFGS: 16 09:47:17 -106.743055 0.3809 BFGS: 17 09:47:17 -106.754955 0.3249 BFGS: 18 09:47:17 -106.776613 0.2952 BFGS: 19 09:47:17 -106.800874 0.3112 BFGS: 20 09:47:17 -106.829509 0.3030 BFGS: 21 09:47:17 -106.851854 0.2787 BFGS: 22 09:47:17 -106.870531 0.2455 BFGS: 23 09:47:17 -106.885260 0.2030 BFGS: 24 09:47:17 -106.896119 0.1573 BFGS: 25 09:47:17 -106.902284 0.1050 BFGS: 26 09:47:17 -106.905383 0.0826 BFGS: 27 09:47:17 -106.908081 0.0682 BFGS: 28 09:47:17 -106.910927 0.0480 BFGS: 29 09:47:17 -106.912136 0.0230 BFGS: 30 09:47:17 -106.912430 0.0172 BFGS: 31 09:47:17 -106.912505 0.0129 BFGS: 32 09:47:17 -106.912570 0.0067 BFGS: 33 09:47:17 -106.912598 0.0040 BFGS: 34 09:47:17 -106.912606 0.0013 BFGS: 35 09:47:17 -106.912607 0.0002 BFGS: 36 09:47:17 -106.912607 0.0001 BFGS: 37 09:47:17 -106.912607 0.0000 BFGS: 38 09:47:17 -106.912607 0.0000 BFGS: 39 09:47:17 -106.912607 0.0000 BFGS: 40 09:47:17 -106.912607 0.0000 Minimization converged after 40 steps. Maximum force component: 1.3453324634464573e-09 eV/Angstrom Maximum stress component: 1.6533917828875714e-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 = [[1.14557267e-32 0.00000000e+00 2.46451153e-01] [5.00000000e-01 5.00000000e-01 7.46451153e-01] [6.67762453e-33 5.00000000e-01 4.96451153e-01] [5.00000000e-01 0.00000000e+00 9.96451153e-01] [5.00000000e-01 1.23205340e-32 5.03548847e-01] [0.00000000e+00 5.00000000e-01 3.54884681e-03] [5.00000000e-01 5.00000000e-01 2.53548847e-01] [0.00000000e+00 3.08013351e-32 7.53548847e-01] [5.93830351e-33 0.00000000e+00 4.13583454e-01] [5.00000000e-01 5.00000000e-01 9.13583454e-01] [1.33633956e-33 5.00000000e-01 6.63583454e-01] [5.00000000e-01 2.00208678e-32 1.63583454e-01] [5.00000000e-01 1.23205340e-32 3.36416546e-01] [3.81283638e-33 5.00000000e-01 8.36416546e-01] [5.00000000e-01 5.00000000e-01 8.64165463e-02] [0.00000000e+00 1.84808011e-32 5.86416546e-01] [2.11691860e-32 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 9.24040053e-33 6.75023995e-01] [3.48595867e-33 5.00000000e-01 1.75023995e-01] [5.00000000e-01 5.00000000e-01 4.25023995e-01] [0.00000000e+00 0.00000000e+00 9.25023995e-01]] cellpar = Cell([[4.001758885947163, -3.128979357801511e-37, 9.160872680059668e-38], [1.149303033357046e-36, 4.001758885947163, -1.9223300340013223e-17], [-1.6480764101082336e-37, -1.1433219481320962e-16, 23.245348512256022]]) forces = [[ 2.71290176e-31 -2.71259785e-27 5.51411641e-10] [ 9.24852872e-32 -2.71216625e-27 5.51411641e-10] [ 9.86509730e-32 -2.71196895e-27 5.51411641e-10] [ 4.93254865e-32 -2.71216625e-27 5.51411641e-10] [ 1.23313716e-31 2.71224024e-27 -5.51411641e-10] [ 9.86509730e-32 2.71199361e-27 -5.51411641e-10] [-9.86509730e-32 2.71204525e-27 -5.51411641e-10] [ 1.47976460e-31 2.71219092e-27 -5.51411641e-10] [-2.95952919e-31 6.61682975e-27 -1.34533246e-09] [ 2.71290176e-31 6.61728909e-27 -1.34533246e-09] [ 2.46627433e-31 6.61673110e-27 -1.34533246e-09] [ 2.95952919e-31 6.61703938e-27 -1.34533246e-09] [-1.47976460e-31 -6.61651530e-27 1.34533246e-09] [ 1.47976460e-31 -6.61690990e-27 1.34533246e-09] [-1.47976460e-31 -6.61706405e-27 1.34533246e-09] [-3.94603892e-31 -6.61727368e-27 1.34533246e-09] [-9.86509730e-32 -1.81501069e-27 3.69046116e-10] [-1.47976460e-31 -1.81539913e-27 3.69046116e-10] [-1.97301946e-31 -1.81597870e-27 3.69046116e-10] [-1.97301946e-31 -1.81551628e-27 3.69046116e-10] [ 1.47976460e-31 1.81580606e-27 -3.69046116e-10] [ 9.86509730e-32 1.81470857e-27 -3.69046116e-10] [ 4.93254865e-31 1.81489971e-27 -3.69046116e-10] [ 3.45278406e-31 1.81502302e-27 -3.69046116e-10]] stress = [ 1.51756741e-10 1.51756741e-10 1.65339178e-10 -8.97795890e-26 -3.84777778e-47 1.91540756e-62] energy per atom = -4.45469194634429 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0