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_PlummerTucker_2019_TiAlC__MO_736419017411_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 17:09:38 -78.341499 1.102289 BFGS: 1 17:09:39 -78.428074 1.045184 BFGS: 2 17:09:39 -78.682031 0.871654 BFGS: 3 17:09:39 -78.870886 0.797885 BFGS: 4 17:09:39 -78.976874 0.715926 BFGS: 5 17:09:40 -79.032153 0.633737 BFGS: 6 17:09:40 -79.072208 0.558557 BFGS: 7 17:09:40 -79.115068 0.490709 BFGS: 8 17:09:40 -79.161657 0.427317 BFGS: 9 17:09:40 -79.207769 0.365702 BFGS: 10 17:09:40 -79.247313 0.303302 BFGS: 11 17:09:40 -79.273802 0.237536 BFGS: 12 17:09:41 -79.282297 0.198231 BFGS: 13 17:09:41 -79.286264 0.184668 BFGS: 14 17:09:41 -79.292924 0.159541 BFGS: 15 17:09:42 -79.296780 0.138647 BFGS: 16 17:09:42 -79.300217 0.112091 BFGS: 17 17:09:42 -79.302787 0.099599 BFGS: 18 17:09:43 -79.306452 0.107025 BFGS: 19 17:09:44 -79.311577 0.105836 BFGS: 20 17:09:44 -79.314357 0.117926 BFGS: 21 17:09:44 -79.319017 0.091408 BFGS: 22 17:09:44 -79.321420 0.097559 BFGS: 23 17:09:44 -79.325341 0.123248 BFGS: 24 17:09:44 -79.331892 0.141263 BFGS: 25 17:09:44 -79.338332 0.152420 BFGS: 26 17:09:44 -79.346188 0.164753 BFGS: 27 17:09:44 -79.356469 0.180596 BFGS: 28 17:09:44 -79.369519 0.200849 BFGS: 29 17:09:45 -79.385765 0.225041 BFGS: 30 17:09:45 -79.405480 0.250495 BFGS: 31 17:09:45 -79.428215 0.272121 BFGS: 32 17:09:45 -79.452469 0.283994 BFGS: 33 17:09:45 -79.476328 0.284238 BFGS: 34 17:09:46 -79.498087 0.272362 BFGS: 35 17:09:46 -79.516776 0.254390 BFGS: 36 17:09:46 -79.531518 0.222285 BFGS: 37 17:09:46 -79.543318 0.196064 BFGS: 38 17:09:46 -79.551961 0.153452 BFGS: 39 17:09:46 -79.558869 0.121078 BFGS: 40 17:09:46 -79.564046 0.079749 BFGS: 41 17:09:46 -79.567992 0.043948 BFGS: 42 17:09:47 -79.570198 0.020866 BFGS: 43 17:09:47 -79.570471 0.007125 BFGS: 44 17:09:47 -79.570516 0.002631 BFGS: 45 17:09:47 -79.570522 0.000502 BFGS: 46 17:09:47 -79.570523 0.000145 BFGS: 47 17:09:47 -79.570523 0.000040 BFGS: 48 17:09:47 -79.570523 0.000007 BFGS: 49 17:09:47 -79.570523 0.000001 BFGS: 50 17:09:47 -79.570523 0.000000 BFGS: 51 17:09:47 -79.570523 0.000000 BFGS: 52 17:09:47 -79.570523 0.000000 Minimization converged after 52 steps. Maximum force component: 3.7213128043465937e-10 eV/Angstrom Maximum stress component: 3.537134177597299e-11 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 = [[6.64934766e-33 0.00000000e+00 2.47338198e-01] [5.00000000e-01 5.00000000e-01 7.47338198e-01] [2.33759145e-33 5.00000000e-01 4.97338198e-01] [5.00000000e-01 0.00000000e+00 9.97338198e-01] [5.00000000e-01 0.00000000e+00 5.02661802e-01] [0.00000000e+00 5.00000000e-01 2.66180164e-03] [5.00000000e-01 5.00000000e-01 2.52661802e-01] [5.53661662e-33 0.00000000e+00 7.52661802e-01] [0.00000000e+00 0.00000000e+00 4.13043912e-01] [5.00000000e-01 5.00000000e-01 9.13043912e-01] [2.52313317e-33 5.00000000e-01 6.63043912e-01] [5.00000000e-01 2.14314405e-32 1.63043912e-01] [5.00000000e-01 0.00000000e+00 3.36956088e-01] [0.00000000e+00 5.00000000e-01 8.36956088e-01] [5.00000000e-01 5.00000000e-01 8.69560884e-02] [0.00000000e+00 0.00000000e+00 5.86956088e-01] [5.13935995e-33 5.35786011e-33 7.63420673e-02] [5.00000000e-01 5.00000000e-01 5.76342067e-01] [0.00000000e+00 5.00000000e-01 3.26342067e-01] [5.00000000e-01 0.00000000e+00 8.26342067e-01] [5.00000000e-01 6.12326870e-33 6.73657933e-01] [0.00000000e+00 5.00000000e-01 1.73657933e-01] [5.00000000e-01 5.00000000e-01 4.23657933e-01] [0.00000000e+00 0.00000000e+00 9.23657933e-01]] cellpar = Cell([[4.025938513454343, 3.939500515473905e-37, -2.1236739417305635e-39], [-5.242062862672334e-37, 4.025938513454343, -2.963415389614446e-17], [1.3836765359949133e-39, -1.9001971103395977e-16, 22.70881274860224]]) forces = [[ 2.48117617e-32 2.12284853e-27 -2.53731521e-10] [-9.92470469e-32 2.12403329e-27 -2.53731521e-10] [ 3.72176426e-31 2.12284233e-27 -2.53731521e-10] [ 6.45105805e-31 2.12341300e-27 -2.53731521e-10] [-1.48870570e-31 -2.12284233e-27 2.53731521e-10] [-9.92470469e-32 -2.12333857e-27 2.53731521e-10] [-6.94729328e-31 -2.12326413e-27 2.53731521e-10] [ 5.45858758e-31 -2.12296639e-27 2.53731521e-10] [ 4.96235234e-32 -1.44437948e-27 1.72636664e-10] [ 1.98494094e-31 -1.44464931e-27 1.72636664e-10] [-4.96235234e-32 -1.44459038e-27 1.72636664e-10] [-4.96235234e-32 -1.44460279e-27 1.72636664e-10] [ 8.68411660e-32 1.44461519e-27 -1.72636664e-10] [ 1.55073511e-31 1.44444151e-27 -1.72636664e-10] [-9.30441064e-32 1.44446012e-27 -1.72636664e-10] [-1.42667630e-31 1.44451595e-27 -1.72636664e-10] [ 9.01068673e-32 3.11354690e-27 -3.72131280e-10] [-9.92470469e-32 3.11287698e-27 -3.72131280e-10] [-6.94729328e-31 3.11414238e-27 -3.72131280e-10] [-7.44352852e-31 3.11381983e-27 -3.72131280e-10] [ 9.92470469e-32 -3.11406795e-27 3.72131280e-10] [ 6.48401117e-32 -3.11419201e-27 3.72131280e-10] [ 4.71423473e-31 -3.11359032e-27 3.72131280e-10] [ 4.96235234e-31 -3.11394389e-27 3.72131280e-10]] stress = [-3.53713418e-11 -3.53713418e-11 -2.73130892e-11 -4.57745882e-27 -5.39285675e-34 -8.06878809e-50] energy per atom = -3.3154384497192932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0