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 16:07:47 -114.059009 3.152075 BFGS: 1 16:07:47 -116.703251 3.987108 BFGS: 2 16:07:47 -119.210488 1.214324 BFGS: 3 16:07:47 -119.118797 1.931719 BFGS: 4 16:07:47 -119.317201 0.413915 BFGS: 5 16:07:47 -119.322057 0.410269 BFGS: 6 16:07:48 -119.346057 0.381791 BFGS: 7 16:07:48 -119.366999 0.451839 BFGS: 8 16:07:48 -119.388172 0.475227 BFGS: 9 16:07:48 -119.408764 0.443851 BFGS: 10 16:07:48 -119.427508 0.381047 BFGS: 11 16:07:48 -119.443416 0.301311 BFGS: 12 16:07:48 -119.455950 0.231078 BFGS: 13 16:07:48 -119.464980 0.203920 BFGS: 14 16:07:48 -119.470713 0.173426 BFGS: 15 16:07:48 -119.473773 0.136888 BFGS: 16 16:07:48 -119.475219 0.113919 BFGS: 17 16:07:48 -119.478479 0.089378 BFGS: 18 16:07:48 -119.480877 0.065842 BFGS: 19 16:07:48 -119.481850 0.021388 BFGS: 20 16:07:48 -119.481956 0.004459 BFGS: 21 16:07:48 -119.481961 0.000933 BFGS: 22 16:07:48 -119.481961 0.000378 BFGS: 23 16:07:48 -119.481961 0.000093 BFGS: 24 16:07:48 -119.481961 0.000009 BFGS: 25 16:07:48 -119.481961 0.000003 BFGS: 26 16:07:48 -119.481961 0.000001 BFGS: 27 16:07:48 -119.481961 0.000000 BFGS: 28 16:07:48 -119.481961 0.000000 BFGS: 29 16:07:48 -119.481961 0.000000 BFGS: 30 16:07:48 -119.481961 0.000000 BFGS: 31 16:07:48 -119.481961 0.000000 BFGS: 32 16:07:48 -119.481961 0.000000 Minimization converged after 32 steps. Maximum force component: 5.340638592823965e-09 eV/Angstrom Maximum stress component: 1.6285515198171384e-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 = [[4.02041314e-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] [0.00000000e+00 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] [1.58136960e-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] [5.66332106e-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] [2.60543316e-33 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.878573590206343, 8.357262282180583e-37, 6.71850035219111e-53], [-2.698563978951872e-37, 5.878573590206342, 1.123887370948782e-16], [-2.870270052296965e-68, -6.709459902380851e-16, 11.491371476371315]]) forces = [[-3.62295069e-032 -5.34063859e-009 -9.07898498e-010] [-1.44918028e-031 5.34063859e-009 -9.07898498e-010] [ 5.34063859e-009 5.30093768e-026 -9.07898498e-010] [-5.34063859e-009 5.30094130e-026 -9.07898498e-010] [-7.24590138e-032 -5.34063859e-009 9.07898498e-010] [-3.62295069e-032 5.34063859e-009 9.07898498e-010] [-5.34063859e-009 -5.30093949e-026 9.07898498e-010] [ 5.34063859e-009 -5.30093405e-026 9.07898498e-010] [-5.34063859e-009 -5.30094130e-026 9.07898498e-010] [ 5.34063859e-009 -5.30093405e-026 9.07898498e-010] [ 5.34063859e-009 5.30094855e-026 -9.07898498e-010] [-5.34063859e-009 5.30094492e-026 -9.07898498e-010] [-7.24590138e-032 -5.34063859e-009 -9.07898498e-010] [-1.63032781e-031 5.34063859e-009 -9.07898498e-010] [-9.05737673e-032 -5.34063859e-009 9.07898498e-010] [-7.24590138e-032 5.34063859e-009 9.07898498e-010] [-7.24590138e-032 -7.24590138e-032 1.23936828e-031] [-1.81147535e-032 7.24590138e-032 -5.66568357e-031] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-2.89836055e-031 1.44918028e-031 -8.49852535e-031] [ 4.15779614e-070 -9.05737673e-033 -1.73162267e-049] [-1.15934422e-030 -1.64817937e-067 -1.32499057e-083] [-1.08688521e-031 -7.24590138e-032 4.24926267e-031] [ 7.07576197e-100 1.65400957e-047 -2.83284178e-031]] stress = [-1.62855152e-10 -1.62855152e-10 -2.11064935e-11 -1.13264644e-26 3.64927534e-34 3.14303178e-50] energy per atom = -4.978415060408055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0