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 17:26:31 -44.963214 1.0767 BFGS: 1 17:26:31 -45.027119 1.0277 BFGS: 2 17:26:31 -45.207028 0.8663 BFGS: 3 17:26:31 -45.347495 0.7022 BFGS: 4 17:26:31 -45.451497 0.5375 BFGS: 5 17:26:31 -45.523014 0.3747 BFGS: 6 17:26:31 -45.567211 0.2732 BFGS: 7 17:26:31 -45.591139 0.2589 BFGS: 8 17:26:31 -45.601756 0.2031 BFGS: 9 17:26:31 -45.614358 0.1332 BFGS: 10 17:26:31 -45.617567 0.0983 BFGS: 11 17:26:31 -45.618773 0.0693 BFGS: 12 17:26:31 -45.619926 0.0665 BFGS: 13 17:26:31 -45.622668 0.0872 BFGS: 14 17:26:31 -45.626046 0.0928 BFGS: 15 17:26:31 -45.628660 0.0769 BFGS: 16 17:26:31 -45.629603 0.0580 BFGS: 17 17:26:31 -45.629844 0.0511 BFGS: 18 17:26:31 -45.629997 0.0504 BFGS: 19 17:26:31 -45.630307 0.0528 BFGS: 20 17:26:31 -45.630854 0.0583 BFGS: 21 17:26:31 -45.631952 0.0862 BFGS: 22 17:26:31 -45.633822 0.1135 BFGS: 23 17:26:31 -45.635714 0.1079 BFGS: 24 17:26:31 -45.637392 0.0726 BFGS: 25 17:26:31 -45.638143 0.0386 BFGS: 26 17:26:31 -45.638302 0.0339 BFGS: 27 17:26:31 -45.638484 0.0269 BFGS: 28 17:26:31 -45.638785 0.0337 BFGS: 29 17:26:31 -45.639571 0.0429 BFGS: 30 17:26:31 -45.641101 0.0494 BFGS: 31 17:26:31 -45.643004 0.0496 BFGS: 32 17:26:31 -45.644508 0.0421 BFGS: 33 17:26:31 -45.645582 0.0269 BFGS: 34 17:26:31 -45.646017 0.0057 BFGS: 35 17:26:31 -45.646030 0.0011 BFGS: 36 17:26:31 -45.646031 0.0001 BFGS: 37 17:26:31 -45.646031 0.0000 BFGS: 38 17:26:31 -45.646031 0.0000 BFGS: 39 17:26:31 -45.646031 0.0000 BFGS: 40 17:26:31 -45.646031 0.0000 BFGS: 41 17:26:31 -45.646031 0.0000 BFGS: 42 17:26:31 -45.646031 0.0000 Minimization converged after 42 steps. Maximum force component: 7.523240919127264e-10 eV/Angstrom Maximum stress component: 7.687233506498972e-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 4.60825918e-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([[5.935612114808946, 2.3655099662108603e-36, 3.107325466583652e-38], [-1.3242742385139133e-36, 5.935612114808946, -1.4240409763690998e-17], [-4.410094457421078e-37, -1.619388170031313e-17, 6.586577439505739]]) forces = [[ 3.69264651e-10 3.69264651e-10 -8.85920413e-28] [-3.69264651e-10 -3.69264651e-10 8.85920413e-28] [-3.69264651e-10 3.69264651e-10 -8.85676855e-28] [ 3.69264651e-10 -3.69264651e-10 8.85920413e-28] [-7.27947721e-10 2.48871885e-10 -7.52324092e-10] [ 7.27947721e-10 -2.48871885e-10 -7.52324092e-10] [-2.48871885e-10 -7.27947721e-10 -7.52324092e-10] [ 2.48871885e-10 7.27947721e-10 -7.52324092e-10] [ 7.27947721e-10 2.48871885e-10 7.52324092e-10] [-7.27947721e-10 -2.48871885e-10 7.52324092e-10] [ 2.48871885e-10 -7.27947721e-10 7.52324092e-10] [-2.48871885e-10 7.27947721e-10 7.52324092e-10]] stress = [4.20308883e-11 4.20308883e-11 7.68723351e-11 1.31183502e-26 2.52223258e-33 3.39630660e-49] energy per atom = -3.8038359506175454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0