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_Tersoff_1989_SiGe__MO_350526375143_004 ==== 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 17:38:43 -40.145689 0.410883 BFGS: 1 17:38:43 -40.161565 0.395049 BFGS: 2 17:38:43 -40.260060 0.250918 BFGS: 3 17:38:43 -40.307348 0.236467 BFGS: 4 17:38:43 -40.323084 0.227976 BFGS: 5 17:38:43 -40.336612 0.222847 BFGS: 6 17:38:43 -40.346067 0.208156 BFGS: 7 17:38:44 -40.351198 0.176345 BFGS: 8 17:38:44 -40.355202 0.142048 BFGS: 9 17:38:44 -40.358957 0.112514 BFGS: 10 17:38:44 -40.362595 0.098785 BFGS: 11 17:38:44 -40.365764 0.100490 BFGS: 12 17:38:44 -40.369145 0.101392 BFGS: 13 17:38:44 -40.372602 0.090669 BFGS: 14 17:38:45 -40.374772 0.061962 BFGS: 15 17:38:45 -40.375602 0.045451 BFGS: 16 17:38:45 -40.376048 0.062728 BFGS: 17 17:38:45 -40.376740 0.074049 BFGS: 18 17:38:45 -40.378131 0.078597 BFGS: 19 17:38:45 -40.380268 0.064559 BFGS: 20 17:38:45 -40.382192 0.042132 BFGS: 21 17:38:45 -40.383034 0.048592 BFGS: 22 17:38:45 -40.383219 0.052128 BFGS: 23 17:38:45 -40.383309 0.052768 BFGS: 24 17:38:45 -40.383574 0.052989 BFGS: 25 17:38:46 -40.384156 0.051509 BFGS: 26 17:38:46 -40.385466 0.045554 BFGS: 27 17:38:46 -40.387158 0.051587 BFGS: 28 17:38:46 -40.388744 0.045196 BFGS: 29 17:38:46 -40.390039 0.027235 BFGS: 30 17:38:46 -40.390487 0.005558 BFGS: 31 17:38:46 -40.390513 0.001083 BFGS: 32 17:38:46 -40.390516 0.000120 BFGS: 33 17:38:46 -40.390516 0.000025 BFGS: 34 17:38:46 -40.390516 0.000003 BFGS: 35 17:38:46 -40.390516 0.000000 BFGS: 36 17:38:46 -40.390516 0.000000 BFGS: 37 17:38:46 -40.390516 0.000000 Minimization converged after 37 steps. Maximum force component: 2.079179984432189e-09 eV/Angstrom Maximum stress component: 4.116746364581676e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.08446837 0.08446837 0. ] [0.91553163 0.91553163 0.5 ] [0.41553163 0.58446837 0.75 ] [0.58446837 0.41553163 0.25 ] [0.17279226 0.38902199 0.22609175] [0.82720774 0.61097801 0.72609175] [0.11097801 0.67279226 0.97609175] [0.88902199 0.32720774 0.47609175] [0.32720774 0.88902199 0.52390825] [0.67279226 0.11097801 0.02390825] [0.38902199 0.17279226 0.77390825] [0.61097801 0.82720774 0.27390825]] cellpar = Cell([[6.044130785018901, 3.463463988761198e-36, 1.268042552005296e-50], [4.851609260446382e-37, 6.044130785018901, 3.02108495130349e-16], [1.4573013680084464e-50, 3.4891570369648194e-16, 7.154972010659848]]) forces = [[-2.07917998e-09 -2.07917998e-09 -1.03925140e-25] [ 2.07917998e-09 2.07917998e-09 1.03925096e-25] [ 2.07917998e-09 -2.07917998e-09 -1.03925272e-25] [-2.07917998e-09 2.07917998e-09 1.03925978e-25] [ 3.70398958e-10 1.97722266e-09 1.32069186e-09] [-3.70398958e-10 -1.97722266e-09 1.32069186e-09] [-1.97722266e-09 3.70398958e-10 1.32069186e-09] [ 1.97722266e-09 -3.70398958e-10 1.32069186e-09] [-3.70398958e-10 1.97722266e-09 -1.32069186e-09] [ 3.70398958e-10 -1.97722266e-09 -1.32069186e-09] [ 1.97722266e-09 3.70398958e-10 -1.32069186e-09] [-1.97722266e-09 -3.70398958e-10 -1.32069186e-09]] stress = [ 4.11674636e-11 4.11674636e-11 2.06225052e-11 6.21943689e-26 -1.14008875e-33 -3.54932087e-48] energy per atom = -3.36587632841832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0