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 11:57:17 -78.341499 1.102289 BFGS: 1 11:57:17 -78.428074 1.045184 BFGS: 2 11:57:17 -78.682031 0.871654 BFGS: 3 11:57:17 -78.870886 0.797885 BFGS: 4 11:57:17 -78.976874 0.715926 BFGS: 5 11:57:17 -79.032153 0.633737 BFGS: 6 11:57:17 -79.072208 0.558557 BFGS: 7 11:57:17 -79.115068 0.490709 BFGS: 8 11:57:18 -79.161657 0.427317 BFGS: 9 11:57:18 -79.207769 0.365702 BFGS: 10 11:57:18 -79.247313 0.303302 BFGS: 11 11:57:18 -79.273802 0.237536 BFGS: 12 11:57:18 -79.282297 0.198231 BFGS: 13 11:57:18 -79.286264 0.184668 BFGS: 14 11:57:18 -79.292924 0.159541 BFGS: 15 11:57:18 -79.296780 0.138647 BFGS: 16 11:57:19 -79.300217 0.112091 BFGS: 17 11:57:19 -79.302787 0.099599 BFGS: 18 11:57:19 -79.306452 0.107025 BFGS: 19 11:57:19 -79.311577 0.105836 BFGS: 20 11:57:19 -79.314357 0.117926 BFGS: 21 11:57:19 -79.319017 0.091408 BFGS: 22 11:57:19 -79.321420 0.097559 BFGS: 23 11:57:20 -79.325341 0.123248 BFGS: 24 11:57:20 -79.331892 0.141263 BFGS: 25 11:57:20 -79.338332 0.152420 BFGS: 26 11:57:20 -79.346188 0.164753 BFGS: 27 11:57:20 -79.356469 0.180596 BFGS: 28 11:57:20 -79.369519 0.200849 BFGS: 29 11:57:20 -79.385765 0.225041 BFGS: 30 11:57:21 -79.405480 0.250495 BFGS: 31 11:57:21 -79.428215 0.272121 BFGS: 32 11:57:21 -79.452469 0.283994 BFGS: 33 11:57:21 -79.476328 0.284238 BFGS: 34 11:57:21 -79.498087 0.272362 BFGS: 35 11:57:21 -79.516776 0.254390 BFGS: 36 11:57:21 -79.531518 0.222285 BFGS: 37 11:57:21 -79.543318 0.196064 BFGS: 38 11:57:22 -79.551961 0.153452 BFGS: 39 11:57:22 -79.558869 0.121078 BFGS: 40 11:57:22 -79.564046 0.079749 BFGS: 41 11:57:22 -79.567992 0.043948 BFGS: 42 11:57:22 -79.570198 0.020866 BFGS: 43 11:57:22 -79.570471 0.007125 BFGS: 44 11:57:22 -79.570516 0.002631 BFGS: 45 11:57:22 -79.570522 0.000502 BFGS: 46 11:57:22 -79.570523 0.000145 BFGS: 47 11:57:23 -79.570523 0.000040 BFGS: 48 11:57:23 -79.570523 0.000007 BFGS: 49 11:57:23 -79.570523 0.000001 BFGS: 50 11:57:23 -79.570523 0.000000 BFGS: 51 11:57:23 -79.570523 0.000000 BFGS: 52 11:57:23 -79.570523 0.000000 Minimization converged after 52 steps. Maximum force component: 3.721182784653668e-10 eV/Angstrom Maximum stress component: 3.537165758766663e-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 = [[0.00000000e+00 1.22465374e-32 2.47338198e-01] [5.00000000e-01 5.00000000e-01 7.47338198e-01] [0.00000000e+00 5.00000000e-01 4.97338198e-01] [5.00000000e-01 0.00000000e+00 9.97338198e-01] [5.00000000e-01 0.00000000e+00 5.02661802e-01] [1.80887960e-32 5.00000000e-01 2.66180164e-03] [5.00000000e-01 5.00000000e-01 2.52661802e-01] [1.12874050e-33 0.00000000e+00 7.52661802e-01] [0.00000000e+00 6.12326870e-33 4.13043912e-01] [5.00000000e-01 5.00000000e-01 9.13043912e-01] [7.72693088e-33 5.00000000e-01 6.63043912e-01] [5.00000000e-01 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 7.63420673e-02] [5.00000000e-01 5.00000000e-01 5.76342067e-01] [0.00000000e+00 5.00000000e-01 3.26342067e-01] [5.00000000e-01 7.34792244e-32 8.26342067e-01] [5.00000000e-01 0.00000000e+00 6.73657933e-01] [0.00000000e+00 5.00000000e-01 1.73657933e-01] [5.00000000e-01 5.00000000e-01 4.23657933e-01] [2.58391879e-32 0.00000000e+00 9.23657933e-01]] cellpar = Cell([[4.025938513454342, -1.1966427359317695e-36, 4.321304915712397e-37], [-1.5549869736267507e-36, 4.025938513454343, 5.552676551546451e-17], [-3.3356249321498284e-37, 3.3012221609286263e-16, 22.70881274860225]]) forces = [[ 3.10147021e-33 -3.68789513e-27 -2.53721152e-10] [ 1.24058809e-32 -3.68854024e-27 -2.53721152e-10] [ 4.96235234e-31 -3.68834174e-27 -2.53721152e-10] [ 3.96988188e-31 -3.68841618e-27 -2.53721152e-10] [-3.72682891e-48 3.68779588e-27 2.53721152e-10] [-2.48117617e-32 3.68789513e-27 2.53721152e-10] [-4.96235234e-32 3.68839137e-27 2.53721152e-10] [ 7.44352852e-32 3.68836655e-27 2.53721152e-10] [-6.20294043e-32 2.50967553e-27 1.72644208e-10] [-2.48117617e-32 2.50976082e-27 1.72644208e-10] [ 3.10147021e-32 2.50976082e-27 1.72644208e-10] [ 8.68411660e-32 2.50966157e-27 1.72644208e-10] [ 7.44352852e-32 -2.50975384e-27 -1.72644208e-10] [ 1.05449987e-31 -2.50971120e-27 -1.72644208e-10] [ 7.44352852e-32 -2.50966157e-27 -1.72644208e-10] [ 4.96235234e-32 -2.50981665e-27 -1.72644208e-10] [-2.48117617e-32 -5.40935383e-27 -3.72118278e-10] [ 4.96235234e-32 -5.40945308e-27 -3.72118278e-10] [ 1.48870570e-31 -5.40965157e-27 -3.72118278e-10] [ 4.46611711e-31 -5.40922977e-27 -3.72118278e-10] [ 3.72176426e-32 5.41009818e-27 3.72118278e-10] [ 2.48117617e-32 5.40910571e-27 3.72118278e-10] [ 9.92470469e-32 5.40936623e-27 3.72118278e-10] [ 4.96235234e-32 5.40965157e-27 3.72118278e-10]] stress = [-3.53716576e-11 -3.53716576e-11 -2.73129879e-11 -3.30651598e-26 -2.69642837e-34 -3.52687892e-49] energy per atom = -3.3154384497192915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0