element(s): ['Ge'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0346', '0.10153438'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.10153438 0.10153438 0.10153438]] spacegroup = 206 cell = [[7.0346, 0, 0], [0, 7.0346, 0], [0, 0, 7.0346]] ========================================= Step Time Energy fmax BFGS: 0 16:36:09 -79.475768 2.613067 BFGS: 1 16:36:09 -79.805718 2.541594 BFGS: 2 16:36:10 -80.221595 2.444145 BFGS: 3 16:36:10 -80.610723 2.344957 BFGS: 4 16:36:10 -80.975107 2.244360 BFGS: 5 16:36:10 -81.316516 2.142682 BFGS: 6 16:36:10 -81.636571 2.040584 BFGS: 7 16:36:10 -81.937263 1.941176 BFGS: 8 16:36:11 -82.220739 1.844515 BFGS: 9 16:36:11 -82.488460 1.750002 BFGS: 10 16:36:11 -82.741460 1.658523 BFGS: 11 16:36:11 -82.980684 1.570748 BFGS: 12 16:36:11 -83.206928 1.486431 BFGS: 13 16:36:11 -83.420855 1.405351 BFGS: 14 16:36:11 -83.623032 1.327308 BFGS: 15 16:36:11 -83.813956 1.252113 BFGS: 16 16:36:11 -83.994065 1.179586 BFGS: 17 16:36:11 -84.163753 1.109550 BFGS: 18 16:36:11 -84.323379 1.041830 BFGS: 19 16:36:11 -84.473267 0.976250 BFGS: 20 16:36:11 -84.613711 0.912631 BFGS: 21 16:36:11 -84.744980 0.850790 BFGS: 22 16:36:12 -84.867315 0.790538 BFGS: 23 16:36:12 -84.980932 0.731680 BFGS: 24 16:36:12 -85.086023 0.674017 BFGS: 25 16:36:12 -85.182754 0.617340 BFGS: 26 16:36:12 -85.271266 0.561440 BFGS: 27 16:36:13 -85.351681 0.506103 BFGS: 28 16:36:13 -85.424100 0.451117 BFGS: 29 16:36:13 -85.488606 0.396274 BFGS: 30 16:36:13 -85.545281 0.341380 BFGS: 31 16:36:13 -85.594205 0.286260 BFGS: 32 16:36:13 -85.635481 0.230774 BFGS: 33 16:36:14 -85.669261 0.174830 BFGS: 34 16:36:14 -85.695789 0.134401 BFGS: 35 16:36:14 -85.715492 0.137930 BFGS: 36 16:36:14 -85.729194 0.139678 BFGS: 37 16:36:14 -85.738799 0.136149 BFGS: 38 16:36:14 -85.746746 0.124570 BFGS: 39 16:36:14 -85.763287 0.111821 BFGS: 40 16:36:15 -85.776471 0.089038 BFGS: 41 16:36:15 -85.785608 0.027589 BFGS: 42 16:36:15 -85.786678 0.000855 BFGS: 43 16:36:15 -85.786679 0.000032 BFGS: 44 16:36:15 -85.786679 0.000000 BFGS: 45 16:36:15 -85.786679 0.000000 Minimization converged after 45 steps. Maximum force component: 2.519480905650064e-11 eV/Angstrom Maximum stress component: 5.450128673577599e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.101926 0.101926 0.101926] [0.398074 0.898074 0.601926] [0.898074 0.601926 0.398074] [0.601926 0.398074 0.898074] [0.601926 0.601926 0.601926] [0.898074 0.398074 0.101926] [0.398074 0.101926 0.898074] [0.101926 0.898074 0.398074] [0.898074 0.898074 0.898074] [0.601926 0.101926 0.398074] [0.101926 0.398074 0.601926] [0.398074 0.601926 0.101926] [0.398074 0.398074 0.398074] [0.101926 0.601926 0.898074] [0.601926 0.898074 0.101926] [0.898074 0.101926 0.601926]] cellpar = Cell([[7.83122670582658, 1.8069318756330676e-37, 2.5328695218715386e-69], [2.694045557493394e-37, 7.83122670582658, 2.372678635410186e-49], [-1.2005748264500877e-84, -1.097743401925717e-31, 7.83122670582658]]) forces = [[-2.51948091e-11 -2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 -2.51948091e-11 2.51948091e-11] [-2.51948091e-11 2.51948091e-11 2.51948091e-11] [-2.51948091e-11 -2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 -2.51948091e-11 2.51948091e-11] [-2.51948091e-11 2.51948091e-11 2.51948091e-11] [ 2.51948091e-11 2.51948091e-11 2.51948091e-11] [-2.51948091e-11 -2.51948091e-11 2.51948091e-11] [-2.51948091e-11 2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 -2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 2.51948091e-11 2.51948091e-11] [-2.51948091e-11 -2.51948091e-11 2.51948091e-11] [-2.51948091e-11 2.51948091e-11 -2.51948091e-11] [ 2.51948091e-11 -2.51948091e-11 -2.51948091e-11]] stress = [-5.45012867e-12 -5.45012867e-12 -5.45012867e-12 -4.24842052e-59 3.75638971e-66 2.67978285e-34] energy per atom = -5.361667456653981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0