element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8218', '2.0212134', '0.96688446', '0.40257757'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0. 0.71688446 0.52757757] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[5.8218, 0, 0], [0, 5.8218, 0], [0, 0, 11.7671]] ========================================= Step Time Energy fmax BFGS: 0 15:47:37 -114.059009 3.1521 BFGS: 1 15:47:38 -116.703251 3.9871 BFGS: 2 15:47:38 -119.210488 1.2143 BFGS: 3 15:47:39 -119.118797 1.9317 BFGS: 4 15:47:40 -119.317201 0.4139 BFGS: 5 15:47:40 -119.322057 0.4103 BFGS: 6 15:47:41 -119.346057 0.3818 BFGS: 7 15:47:41 -119.366999 0.4518 BFGS: 8 15:47:41 -119.388172 0.4752 BFGS: 9 15:47:42 -119.408764 0.4439 BFGS: 10 15:47:42 -119.427508 0.3810 BFGS: 11 15:47:42 -119.443416 0.3013 BFGS: 12 15:47:43 -119.455950 0.2311 BFGS: 13 15:47:44 -119.464980 0.2039 BFGS: 14 15:47:44 -119.470713 0.1734 BFGS: 15 15:47:44 -119.473773 0.1369 BFGS: 16 15:47:45 -119.475219 0.1139 BFGS: 17 15:47:45 -119.478479 0.0894 BFGS: 18 15:47:45 -119.480877 0.0658 BFGS: 19 15:47:45 -119.481850 0.0214 BFGS: 20 15:47:45 -119.481956 0.0045 BFGS: 21 15:47:45 -119.481961 0.0009 BFGS: 22 15:47:46 -119.481961 0.0004 BFGS: 23 15:47:46 -119.481961 0.0001 BFGS: 24 15:47:46 -119.481961 0.0000 BFGS: 25 15:47:47 -119.481961 0.0000 BFGS: 26 15:47:47 -119.481961 0.0000 BFGS: 27 15:47:48 -119.481961 0.0000 BFGS: 28 15:47:48 -119.481961 0.0000 BFGS: 29 15:47:49 -119.481961 0.0000 BFGS: 30 15:47:49 -119.481961 0.0000 BFGS: 31 15:47:50 -119.481961 0.0000 BFGS: 32 15:47:50 -119.481961 0.0000 Minimization converged after 32 steps. Maximum force component: 5.340658706942669e-09 eV/Angstrom Maximum stress component: 1.6285748473463876e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.43925331e-33 7.01068746e-01 5.24467544e-01] [5.00000000e-01 7.98931254e-01 2.44675442e-02] [2.98931254e-01 5.00000000e-01 7.74467544e-01] [2.01068746e-01 0.00000000e+00 2.74467544e-01] [5.00000000e-01 7.01068746e-01 2.25532456e-01] [5.54895341e-34 7.98931254e-01 7.25532456e-01] [2.01068746e-01 5.00000000e-01 9.75532456e-01] [2.98931254e-01 0.00000000e+00 4.75532456e-01] [7.01068746e-01 0.00000000e+00 4.75532456e-01] [7.98931254e-01 5.00000000e-01 9.75532456e-01] [7.98931254e-01 0.00000000e+00 2.74467544e-01] [7.01068746e-01 5.00000000e-01 7.74467544e-01] [5.00000000e-01 2.01068746e-01 2.44675442e-02] [4.33550977e-33 2.98931254e-01 5.24467544e-01] [0.00000000e+00 2.01068746e-01 7.25532456e-01] [5.00000000e-01 2.98931254e-01 2.25532456e-01] [6.78678948e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 1.33490693e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.25269106e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.87857359020634, 1.069135723769844e-36, 9.838942092739982e-38], [9.86029844821124e-37, 5.878573590206341, 2.702584272564797e-17], [-1.8688223055869105e-36, -8.423061720120382e-16, 11.491371476371317]]) forces = [[ 3.62295069e-32 -5.34065871e-09 -9.07887939e-10] [ 1.81147535e-32 5.34065871e-09 -9.07887939e-10] [ 5.34065871e-09 6.65472705e-26 -9.07887939e-10] [-5.34065871e-09 6.65472796e-26 -9.07887939e-10] [ 7.24590138e-32 -5.34065871e-09 9.07887939e-10] [ 7.24590138e-32 5.34065871e-09 9.07887939e-10] [-5.34065871e-09 -6.65474336e-26 9.07887939e-10] [ 5.34065871e-09 -6.65472751e-26 9.07887939e-10] [-5.34065871e-09 -6.65472071e-26 9.07887939e-10] [ 5.34065871e-09 -6.65472886e-26 9.07887939e-10] [ 5.34065871e-09 6.65472252e-26 -9.07887939e-10] [-5.34065871e-09 6.65472162e-26 -9.07887939e-10] [-4.98155720e-32 -5.34065871e-09 -9.07887939e-10] [ 1.04345213e-45 5.34065871e-09 -9.07887939e-10] [ 9.05737673e-32 -5.34065871e-09 9.07887939e-10] [ 7.24590138e-32 5.34065871e-09 9.07887939e-10] [ 4.98155720e-32 1.03822251e-47 -1.41642089e-31] [ 7.24590138e-32 1.81147535e-31 -2.12463134e-31] [ 7.24590138e-32 -3.62295069e-32 2.47873656e-31] [ 1.08688521e-31 -5.19111257e-48 7.08210446e-32] [-1.34262552e-68 -2.17377041e-31 -1.41642089e-31] [-7.24590138e-32 -1.81147535e-32 -1.77052611e-31] [ 7.24590138e-32 1.44918028e-31 -7.08210446e-32] [ 9.05737673e-32 2.89836055e-31 -2.83284178e-31]] stress = [-1.62857485e-10 -1.62857485e-10 -2.11069900e-11 -2.27675062e-26 1.82463767e-34 4.05150950e-50] energy per atom = -4.978415060408046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0