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 17:26:31 -40.145689 0.4109 BFGS: 1 17:26:31 -40.161565 0.3950 BFGS: 2 17:26:31 -40.260060 0.2509 BFGS: 3 17:26:31 -40.307348 0.2365 BFGS: 4 17:26:31 -40.323084 0.2280 BFGS: 5 17:26:31 -40.336612 0.2228 BFGS: 6 17:26:31 -40.346067 0.2082 BFGS: 7 17:26:31 -40.351198 0.1763 BFGS: 8 17:26:31 -40.355202 0.1420 BFGS: 9 17:26:31 -40.358957 0.1125 BFGS: 10 17:26:31 -40.362595 0.0988 BFGS: 11 17:26:31 -40.365764 0.1005 BFGS: 12 17:26:31 -40.369145 0.1014 BFGS: 13 17:26:31 -40.372602 0.0907 BFGS: 14 17:26:31 -40.374772 0.0620 BFGS: 15 17:26:31 -40.375602 0.0455 BFGS: 16 17:26:31 -40.376048 0.0627 BFGS: 17 17:26:31 -40.376740 0.0740 BFGS: 18 17:26:31 -40.378131 0.0786 BFGS: 19 17:26:31 -40.380268 0.0646 BFGS: 20 17:26:31 -40.382192 0.0421 BFGS: 21 17:26:32 -40.383034 0.0486 BFGS: 22 17:26:32 -40.383219 0.0521 BFGS: 23 17:26:32 -40.383309 0.0528 BFGS: 24 17:26:32 -40.383574 0.0530 BFGS: 25 17:26:32 -40.384156 0.0515 BFGS: 26 17:26:32 -40.385466 0.0456 BFGS: 27 17:26:32 -40.387158 0.0516 BFGS: 28 17:26:32 -40.388744 0.0452 BFGS: 29 17:26:32 -40.390039 0.0272 BFGS: 30 17:26:32 -40.390487 0.0056 BFGS: 31 17:26:32 -40.390513 0.0011 BFGS: 32 17:26:32 -40.390516 0.0001 BFGS: 33 17:26:32 -40.390516 0.0000 BFGS: 34 17:26:32 -40.390516 0.0000 BFGS: 35 17:26:32 -40.390516 0.0000 BFGS: 36 17:26:32 -40.390516 0.0000 BFGS: 37 17:26:32 -40.390516 0.0000 Minimization converged after 37 steps. Maximum force component: 2.0792300190614066e-09 eV/Angstrom Maximum stress component: 4.116823499394191e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[8.44683721e-02 8.44683721e-02 1.55044023e-32] [9.15531628e-01 9.15531628e-01 5.00000000e-01] [4.15531628e-01 5.84468372e-01 7.50000000e-01] [5.84468372e-01 4.15531628e-01 2.50000000e-01] [1.72792260e-01 3.89021986e-01 2.26091747e-01] [8.27207740e-01 6.10978014e-01 7.26091747e-01] [1.10978014e-01 6.72792260e-01 9.76091747e-01] [8.89021986e-01 3.27207740e-01 4.76091747e-01] [3.27207740e-01 8.89021986e-01 5.23908253e-01] [6.72792260e-01 1.10978014e-01 2.39082535e-02] [3.89021986e-01 1.72792260e-01 7.73908253e-01] [6.10978014e-01 8.27207740e-01 2.73908253e-01]] cellpar = Cell([[6.044130785018898, 2.4461716089768945e-36, -1.2375127112905462e-50], [-8.516137613108344e-37, 6.044130785018898, -6.163953807251477e-16], [2.6079292202517545e-65, -7.13309688355706e-16, 7.154972010659906]]) forces = [[-2.07923002e-09 -2.07923002e-09 2.12044658e-25] [ 2.07923002e-09 2.07923002e-09 -2.12045187e-25] [ 2.07923002e-09 -2.07923002e-09 2.12045011e-25] [-2.07923002e-09 2.07923002e-09 -2.12044658e-25] [ 3.70343771e-10 1.97734961e-09 1.32069509e-09] [-3.70343771e-10 -1.97734961e-09 1.32069509e-09] [-1.97734961e-09 3.70343771e-10 1.32069509e-09] [ 1.97734961e-09 -3.70343771e-10 1.32069509e-09] [-3.70343771e-10 1.97734961e-09 -1.32069509e-09] [ 3.70343771e-10 -1.97734961e-09 -1.32069509e-09] [ 1.97734961e-09 3.70343771e-10 -1.32069509e-09] [-1.97734961e-09 -3.70343771e-10 -1.32069509e-09]] stress = [ 4.11682350e-11 4.11682350e-11 2.06228935e-11 -6.25634629e-26 -5.01993229e-71 1.39370267e-63] energy per atom = -3.3658763284183455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0