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 13:54:05 -78.341499 1.1023 BFGS: 1 13:54:05 -78.428074 1.0452 BFGS: 2 13:54:05 -78.682031 0.8717 BFGS: 3 13:54:05 -78.870886 0.7979 BFGS: 4 13:54:05 -78.976874 0.7159 BFGS: 5 13:54:05 -79.032153 0.6337 BFGS: 6 13:54:05 -79.072208 0.5586 BFGS: 7 13:54:05 -79.115068 0.4907 BFGS: 8 13:54:05 -79.161657 0.4273 BFGS: 9 13:54:05 -79.207769 0.3657 BFGS: 10 13:54:05 -79.247313 0.3033 BFGS: 11 13:54:05 -79.273802 0.2375 BFGS: 12 13:54:05 -79.282297 0.1982 BFGS: 13 13:54:06 -79.286264 0.1847 BFGS: 14 13:54:06 -79.292924 0.1595 BFGS: 15 13:54:06 -79.296780 0.1386 BFGS: 16 13:54:06 -79.300217 0.1121 BFGS: 17 13:54:06 -79.302787 0.0996 BFGS: 18 13:54:06 -79.306452 0.1070 BFGS: 19 13:54:06 -79.311577 0.1058 BFGS: 20 13:54:06 -79.314357 0.1179 BFGS: 21 13:54:06 -79.319017 0.0914 BFGS: 22 13:54:06 -79.321420 0.0976 BFGS: 23 13:54:06 -79.325341 0.1232 BFGS: 24 13:54:06 -79.331892 0.1413 BFGS: 25 13:54:06 -79.338332 0.1524 BFGS: 26 13:54:06 -79.346188 0.1648 BFGS: 27 13:54:06 -79.356469 0.1806 BFGS: 28 13:54:06 -79.369519 0.2008 BFGS: 29 13:54:06 -79.385765 0.2250 BFGS: 30 13:54:06 -79.405480 0.2505 BFGS: 31 13:54:06 -79.428215 0.2721 BFGS: 32 13:54:06 -79.452469 0.2840 BFGS: 33 13:54:06 -79.476328 0.2842 BFGS: 34 13:54:06 -79.498087 0.2724 BFGS: 35 13:54:06 -79.516776 0.2544 BFGS: 36 13:54:06 -79.531518 0.2223 BFGS: 37 13:54:06 -79.543318 0.1961 BFGS: 38 13:54:06 -79.551961 0.1535 BFGS: 39 13:54:06 -79.558869 0.1211 BFGS: 40 13:54:06 -79.564046 0.0797 BFGS: 41 13:54:06 -79.567992 0.0439 BFGS: 42 13:54:06 -79.570198 0.0209 BFGS: 43 13:54:06 -79.570471 0.0071 BFGS: 44 13:54:06 -79.570516 0.0026 BFGS: 45 13:54:06 -79.570522 0.0005 BFGS: 46 13:54:06 -79.570523 0.0001 BFGS: 47 13:54:06 -79.570523 0.0000 BFGS: 48 13:54:06 -79.570523 0.0000 BFGS: 49 13:54:06 -79.570523 0.0000 BFGS: 50 13:54:06 -79.570523 0.0000 BFGS: 51 13:54:06 -79.570523 0.0000 BFGS: 52 13:54:06 -79.570523 0.0000 Minimization converged after 52 steps. Maximum force component: 3.721256010584191e-10 eV/Angstrom Maximum stress component: 3.537084287192217e-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 = [[1.94943593e-32 0.00000000e+00 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 1.88721055e-32 5.02661802e-01] [2.01174925e-32 5.00000000e-01 2.66180164e-03] [5.00000000e-01 5.00000000e-01 2.52661802e-01] [2.83919725e-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] [1.32400089e-32 5.00000000e-01 6.63043912e-01] [5.00000000e-01 3.12741165e-33 1.63043912e-01] [5.00000000e-01 1.74728429e-32 3.36956088e-01] [4.18194085e-32 5.00000000e-01 8.36956088e-01] [5.00000000e-01 5.00000000e-01 8.69560884e-02] [6.23232729e-33 2.73155190e-32 5.86956088e-01] [3.11216551e-32 0.00000000e+00 7.63420673e-02] [5.00000000e-01 5.00000000e-01 5.76342067e-01] [6.44763405e-33 5.00000000e-01 3.26342067e-01] [5.00000000e-01 0.00000000e+00 8.26342067e-01] [5.00000000e-01 3.76006969e-32 6.73657933e-01] [1.64901213e-33 5.00000000e-01 1.73657933e-01] [5.00000000e-01 5.00000000e-01 4.23657933e-01] [1.53612725e-32 0.00000000e+00 9.23657933e-01]] cellpar = Cell([[4.025938513454343, 3.7470727029038127e-37, 5.9675769778954245e-40], [-1.4000955195254246e-39, 4.025938513454343, 1.850144378272782e-19], [1.603057300484073e-54, 1.0014349132508396e-18, 22.708812748602252]]) forces = [[ 1.48870570e-31 -1.08416505e-29 -2.53725178e-10] [ 2.72929379e-31 -1.16356269e-29 -2.53725178e-10] [ 2.97741141e-31 -1.14371328e-29 -2.53725178e-10] [-1.48870570e-31 -1.11393917e-29 -2.53725178e-10] [-7.44352852e-32 1.13875093e-29 2.53725178e-10] [-1.73682332e-31 1.10897682e-29 2.53725178e-10] [ 1.73682332e-31 1.16604387e-29 2.53725178e-10] [ 1.48870570e-31 1.13626975e-29 2.53725178e-10] [ 2.97741141e-31 7.70044517e-30 1.72648173e-10] [ 3.96988188e-31 7.43992167e-30 1.72648173e-10] [-2.72929379e-31 7.21661582e-30 1.72648173e-10] [ 1.73682332e-31 7.86172162e-30 1.72648173e-10] [-1.21875554e-65 -7.61360401e-30 -1.72648173e-10] [-4.96235234e-32 -7.66322753e-30 -1.72648173e-10] [-1.98494094e-31 -7.78728634e-30 -1.72648173e-10] [-9.92470469e-32 -7.83690986e-30 -1.72648173e-10] [-2.48117617e-32 -1.77005618e-29 -3.72125601e-10] [-2.62688653e-65 -1.69065854e-29 -3.72125601e-10] [-1.48870570e-31 -1.63855384e-29 -3.72125601e-10] [-4.46611711e-31 -1.64103502e-29 -3.72125601e-10] [ 1.98494094e-31 1.64103502e-29 3.72125601e-10] [ 3.96988188e-31 1.66026413e-29 3.72125601e-10] [ 2.62689688e-65 1.66088443e-29 3.72125601e-10] [-6.94729328e-31 1.62118561e-29 3.72125601e-10]] stress = [-3.53708429e-11 -3.53708429e-11 -2.73120082e-11 9.13050173e-30 -5.39285675e-34 1.16938940e-52] 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