element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 17:38:41 -44.963214 1.076699 BFGS: 1 17:38:41 -45.027119 1.027670 BFGS: 2 17:38:41 -45.207028 0.866270 BFGS: 3 17:38:41 -45.347495 0.702183 BFGS: 4 17:38:41 -45.451497 0.537545 BFGS: 5 17:38:41 -45.523014 0.374708 BFGS: 6 17:38:41 -45.567211 0.273247 BFGS: 7 17:38:41 -45.591139 0.258855 BFGS: 8 17:38:42 -45.601756 0.203074 BFGS: 9 17:38:42 -45.614358 0.133168 BFGS: 10 17:38:42 -45.617567 0.098307 BFGS: 11 17:38:42 -45.618773 0.069329 BFGS: 12 17:38:42 -45.619926 0.066504 BFGS: 13 17:38:42 -45.622668 0.087197 BFGS: 14 17:38:42 -45.626046 0.092845 BFGS: 15 17:38:43 -45.628660 0.076879 BFGS: 16 17:38:43 -45.629603 0.057995 BFGS: 17 17:38:43 -45.629844 0.051138 BFGS: 18 17:38:43 -45.629997 0.050393 BFGS: 19 17:38:43 -45.630307 0.052805 BFGS: 20 17:38:43 -45.630854 0.058276 BFGS: 21 17:38:44 -45.631952 0.086203 BFGS: 22 17:38:44 -45.633822 0.113474 BFGS: 23 17:38:44 -45.635714 0.107915 BFGS: 24 17:38:44 -45.637392 0.072601 BFGS: 25 17:38:44 -45.638143 0.038642 BFGS: 26 17:38:45 -45.638302 0.033915 BFGS: 27 17:38:45 -45.638484 0.026871 BFGS: 28 17:38:45 -45.638785 0.033696 BFGS: 29 17:38:45 -45.639571 0.042897 BFGS: 30 17:38:45 -45.641101 0.049350 BFGS: 31 17:38:45 -45.643004 0.049632 BFGS: 32 17:38:45 -45.644508 0.042083 BFGS: 33 17:38:45 -45.645582 0.026856 BFGS: 34 17:38:46 -45.646017 0.005737 BFGS: 35 17:38:46 -45.646030 0.001138 BFGS: 36 17:38:46 -45.646031 0.000105 BFGS: 37 17:38:46 -45.646031 0.000046 BFGS: 38 17:38:46 -45.646031 0.000010 BFGS: 39 17:38:46 -45.646031 0.000002 BFGS: 40 17:38:46 -45.646031 0.000000 BFGS: 41 17:38:46 -45.646031 0.000000 BFGS: 42 17:38:46 -45.646031 0.000000 Minimization converged after 42 steps. Maximum force component: 7.523242341600511e-10 eV/Angstrom Maximum stress component: 7.68724690256975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[9.44764144e-02 9.44764144e-02 1.42436437e-32] [9.05523586e-01 9.05523586e-01 5.00000000e-01] [4.05523586e-01 5.94476414e-01 7.50000000e-01] [5.94476414e-01 4.05523586e-01 2.50000000e-01] [1.82520800e-01 3.82220853e-01 2.52078718e-01] [8.17479200e-01 6.17779147e-01 7.52078718e-01] [1.17779147e-01 6.82520800e-01 2.07871827e-03] [8.82220853e-01 3.17479200e-01 5.02078718e-01] [3.17479200e-01 8.82220853e-01 4.97921282e-01] [6.82520800e-01 1.17779147e-01 9.97921282e-01] [3.82220853e-01 1.82520800e-01 7.47921282e-01] [6.17779147e-01 8.17479200e-01 2.47921282e-01]] cellpar = Cell([[5.935612114808953, 3.716299159083335e-36, -5.038118660647524e-38], [2.0705405476572065e-36, 5.935612114808953, -3.17945180646716e-19], [8.076056500801297e-39, -3.857129550597885e-19, 6.586577439505725]]) forces = [[ 3.69252571e-10 3.69252571e-10 -2.01040135e-29] [-3.69252571e-10 -3.69252571e-10 1.94748233e-29] [-3.69252571e-10 3.69252571e-10 -1.97792701e-29] [ 3.69252571e-10 -3.69252571e-10 1.97792701e-29] [-7.27941716e-10 2.48871021e-10 -7.52324234e-10] [ 7.27941716e-10 -2.48871021e-10 -7.52324234e-10] [-2.48871021e-10 -7.27941716e-10 -7.52324234e-10] [ 2.48871021e-10 7.27941716e-10 -7.52324234e-10] [ 7.27941716e-10 2.48871021e-10 7.52324234e-10] [-7.27941716e-10 -2.48871021e-10 7.52324234e-10] [ 2.48871021e-10 -7.27941716e-10 7.52324234e-10] [-2.48871021e-10 7.27941716e-10 7.52324234e-10]] stress = [4.20322054e-11 4.20322054e-11 7.68724690e-11 2.18337092e-29 2.52223258e-33 4.79852465e-52] energy per atom = -3.803835950617547 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0