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 17:37:30 -79.475768 2.6131 BFGS: 1 17:37:30 -79.805718 2.5416 BFGS: 2 17:37:30 -80.221595 2.4441 BFGS: 3 17:37:30 -80.610723 2.3450 BFGS: 4 17:37:30 -80.975107 2.2444 BFGS: 5 17:37:30 -81.316516 2.1427 BFGS: 6 17:37:30 -81.636571 2.0406 BFGS: 7 17:37:30 -81.937263 1.9412 BFGS: 8 17:37:30 -82.220739 1.8445 BFGS: 9 17:37:30 -82.488460 1.7500 BFGS: 10 17:37:30 -82.741460 1.6585 BFGS: 11 17:37:30 -82.980684 1.5707 BFGS: 12 17:37:30 -83.206928 1.4864 BFGS: 13 17:37:30 -83.420855 1.4054 BFGS: 14 17:37:30 -83.623032 1.3273 BFGS: 15 17:37:30 -83.813956 1.2521 BFGS: 16 17:37:30 -83.994065 1.1796 BFGS: 17 17:37:30 -84.163753 1.1095 BFGS: 18 17:37:30 -84.323379 1.0418 BFGS: 19 17:37:30 -84.473267 0.9762 BFGS: 20 17:37:30 -84.613711 0.9126 BFGS: 21 17:37:30 -84.744980 0.8508 BFGS: 22 17:37:30 -84.867315 0.7905 BFGS: 23 17:37:30 -84.980932 0.7317 BFGS: 24 17:37:30 -85.086023 0.6740 BFGS: 25 17:37:30 -85.182754 0.6173 BFGS: 26 17:37:30 -85.271266 0.5614 BFGS: 27 17:37:30 -85.351681 0.5061 BFGS: 28 17:37:30 -85.424100 0.4511 BFGS: 29 17:37:30 -85.488606 0.3963 BFGS: 30 17:37:30 -85.545281 0.3414 BFGS: 31 17:37:30 -85.594205 0.2863 BFGS: 32 17:37:30 -85.635481 0.2308 BFGS: 33 17:37:30 -85.669261 0.1748 BFGS: 34 17:37:30 -85.695789 0.1344 BFGS: 35 17:37:30 -85.715492 0.1379 BFGS: 36 17:37:30 -85.729194 0.1397 BFGS: 37 17:37:30 -85.738799 0.1361 BFGS: 38 17:37:30 -85.746746 0.1246 BFGS: 39 17:37:30 -85.763287 0.1118 BFGS: 40 17:37:30 -85.776471 0.0890 BFGS: 41 17:37:30 -85.785608 0.0276 BFGS: 42 17:37:30 -85.786678 0.0009 BFGS: 43 17:37:30 -85.786679 0.0000 BFGS: 44 17:37:30 -85.786679 0.0000 BFGS: 45 17:37:30 -85.786679 0.0000 Minimization converged after 45 steps. Maximum force component: 2.519426500385048e-11 eV/Angstrom Maximum stress component: 5.450131351231208e-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, 9.172266643309934e-37, 1.2857238803858727e-68], [-3.6866728517073024e-37, 7.83122670582658, 5.007896439554479e-49], [1.464257328375852e-84, -1.097743401925717e-31, 7.83122670582658]]) forces = [[-2.5194265e-11 -2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 -2.5194265e-11 2.5194265e-11] [-2.5194265e-11 2.5194265e-11 2.5194265e-11] [-2.5194265e-11 -2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 -2.5194265e-11 2.5194265e-11] [-2.5194265e-11 2.5194265e-11 2.5194265e-11] [ 2.5194265e-11 2.5194265e-11 2.5194265e-11] [-2.5194265e-11 -2.5194265e-11 2.5194265e-11] [-2.5194265e-11 2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 -2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 2.5194265e-11 2.5194265e-11] [-2.5194265e-11 -2.5194265e-11 2.5194265e-11] [-2.5194265e-11 2.5194265e-11 -2.5194265e-11] [ 2.5194265e-11 -2.5194265e-11 -2.5194265e-11]] stress = [-5.45013135e-12 -5.45013135e-12 -5.45013135e-12 2.57538478e-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