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 09:49:58 -40.145689 0.410883 BFGS: 1 09:49:58 -40.161565 0.395049 BFGS: 2 09:49:58 -40.260060 0.250918 BFGS: 3 09:49:58 -40.307348 0.236467 BFGS: 4 09:49:58 -40.323084 0.227976 BFGS: 5 09:49:58 -40.336612 0.222847 BFGS: 6 09:49:58 -40.346067 0.208156 BFGS: 7 09:49:58 -40.351198 0.176345 BFGS: 8 09:49:58 -40.355202 0.142048 BFGS: 9 09:49:58 -40.358957 0.112514 BFGS: 10 09:49:58 -40.362595 0.098785 BFGS: 11 09:49:58 -40.365764 0.100490 BFGS: 12 09:49:58 -40.369145 0.101392 BFGS: 13 09:49:58 -40.372602 0.090669 BFGS: 14 09:49:58 -40.374772 0.061962 BFGS: 15 09:49:58 -40.375602 0.045451 BFGS: 16 09:49:58 -40.376048 0.062728 BFGS: 17 09:49:58 -40.376740 0.074049 BFGS: 18 09:49:58 -40.378131 0.078597 BFGS: 19 09:49:58 -40.380268 0.064559 BFGS: 20 09:49:58 -40.382192 0.042132 BFGS: 21 09:49:58 -40.383034 0.048592 BFGS: 22 09:49:58 -40.383219 0.052128 BFGS: 23 09:49:58 -40.383309 0.052768 BFGS: 24 09:49:58 -40.383574 0.052989 BFGS: 25 09:49:58 -40.384156 0.051509 BFGS: 26 09:49:58 -40.385466 0.045554 BFGS: 27 09:49:58 -40.387158 0.051587 BFGS: 28 09:49:58 -40.388744 0.045196 BFGS: 29 09:49:58 -40.390039 0.027235 BFGS: 30 09:49:58 -40.390487 0.005558 BFGS: 31 09:49:58 -40.390513 0.001083 BFGS: 32 09:49:58 -40.390516 0.000120 BFGS: 33 09:49:58 -40.390516 0.000025 BFGS: 34 09:49:58 -40.390516 0.000003 BFGS: 35 09:49:58 -40.390516 0.000000 BFGS: 36 09:49:58 -40.390516 0.000000 BFGS: 37 09:49:58 -40.390516 0.000000 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