element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 04:00:46 -209.663066 0.283387 BFGS: 1 04:00:46 -209.689571 0.275590 BFGS: 2 04:00:46 -209.735339 0.242297 BFGS: 3 04:00:47 -209.739288 0.236858 BFGS: 4 04:00:47 -209.759004 0.201922 BFGS: 5 04:00:47 -209.769792 0.181044 BFGS: 6 04:00:48 -209.789466 0.177408 BFGS: 7 04:00:48 -209.808726 0.186372 BFGS: 8 04:00:48 -209.827337 0.165725 BFGS: 9 04:00:48 -209.843351 0.116924 BFGS: 10 04:00:49 -209.853171 0.054676 BFGS: 11 04:00:49 -209.854403 0.032634 BFGS: 12 04:00:49 -209.854769 0.008410 BFGS: 13 04:00:50 -209.854794 0.001755 BFGS: 14 04:00:50 -209.854795 0.000405 BFGS: 15 04:00:50 -209.854796 0.000056 BFGS: 16 04:00:51 -209.854796 0.000009 BFGS: 17 04:00:51 -209.854796 0.000001 BFGS: 18 04:00:51 -209.854796 0.000000 BFGS: 19 04:00:51 -209.854796 0.000000 Minimization converged after 19 steps. Maximum force component: 9.163915062256984e-10 eV/Angstrom Maximum stress component: 2.771095671867439e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 1.51777651e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.58888257e-35] [5.00000000e-01 7.50000000e-01 7.58888257e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83846270e-01 6.83846270e-01 6.83846270e-01] [3.16153730e-01 3.16153730e-01 6.83846270e-01] [3.16153730e-01 6.83846270e-01 3.16153730e-01] [6.83846270e-01 3.16153730e-01 3.16153730e-01] [1.83846270e-01 1.83846270e-01 8.16153730e-01] [8.16153730e-01 8.16153730e-01 8.16153730e-01] [1.83846270e-01 8.16153730e-01 1.83846270e-01] [8.16153730e-01 1.83846270e-01 1.83846270e-01] [3.16153730e-01 3.16153730e-01 3.16153730e-01] [6.83846270e-01 6.83846270e-01 3.16153730e-01] [6.83846270e-01 3.16153730e-01 6.83846270e-01] [3.16153730e-01 6.83846270e-01 6.83846270e-01] [8.16153730e-01 8.16153730e-01 1.83846270e-01] [1.83846270e-01 1.83846270e-01 1.83846270e-01] [8.16153730e-01 1.83846270e-01 8.16153730e-01] [1.83846270e-01 8.16153730e-01 8.16153730e-01] [0.00000000e+00 3.06702430e-01 1.17826445e-01] [2.05373761e-37 6.93297570e-01 1.17826445e-01] [0.00000000e+00 3.06702430e-01 8.82173555e-01] [6.40292060e-37 6.93297570e-01 8.82173555e-01] [1.17826445e-01 1.89722064e-34 3.06702430e-01] [1.17826445e-01 7.58888257e-35 6.93297570e-01] [8.82173555e-01 1.51777651e-34 3.06702430e-01] [8.82173555e-01 7.58888257e-35 6.93297570e-01] [3.06702430e-01 1.17826445e-01 0.00000000e+00] [6.93297570e-01 1.17826445e-01 0.00000000e+00] [3.06702430e-01 8.82173555e-01 1.51777651e-34] [6.93297570e-01 8.82173555e-01 1.51777651e-34] [8.06702430e-01 5.00000000e-01 3.82173555e-01] [1.93297570e-01 5.00000000e-01 3.82173555e-01] [8.06702430e-01 5.00000000e-01 6.17826445e-01] [1.93297570e-01 5.00000000e-01 6.17826445e-01] [5.00000000e-01 6.17826445e-01 1.93297570e-01] [5.00000000e-01 6.17826445e-01 8.06702430e-01] [5.00000000e-01 3.82173555e-01 1.93297570e-01] [5.00000000e-01 3.82173555e-01 8.06702430e-01] [6.17826445e-01 8.06702430e-01 5.00000000e-01] [6.17826445e-01 1.93297570e-01 5.00000000e-01] [3.82173555e-01 8.06702430e-01 5.00000000e-01] [3.82173555e-01 1.93297570e-01 5.00000000e-01]] cellpar = Cell([[10.151322942624303, -2.0627263331111152e-32, -2.2609011033713072e-32], [-4.667982556053717e-32, 10.151322942624303, 7.768711624846254e-18], [1.7167897658448102e-32, 7.7687116248461e-18, 10.151322942624303]]) forces = [[ 1.04270596e-31 -1.04270596e-32 -7.97973032e-51] [-1.66832954e-31 -7.29894175e-32 -5.58581122e-50] [-8.02432810e-64 1.66832954e-31 -2.08541193e-32] [ 9.08238148e-64 -1.66832954e-31 8.34164771e-32] [ 2.82147568e-64 1.27675685e-49 1.66832954e-31] [-1.04270596e-32 -1.27675685e-49 -1.66832954e-31] [ 4.85213125e-10 4.85213125e-10 4.85213125e-10] [-4.85213125e-10 -4.85213125e-10 4.85213125e-10] [-4.85213125e-10 4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 -4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 4.85213125e-10 -4.85213125e-10] [-4.85213125e-10 -4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 -4.85213125e-10 4.85213125e-10] [-4.85213125e-10 4.85213125e-10 4.85213125e-10] [-4.85213125e-10 -4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 -4.85213125e-10 4.85213125e-10] [-4.85213125e-10 4.85213125e-10 4.85213125e-10] [-4.85213125e-10 -4.85213125e-10 4.85213125e-10] [ 4.85213125e-10 4.85213125e-10 4.85213125e-10] [-4.85213125e-10 4.85213125e-10 -4.85213125e-10] [ 4.85213125e-10 -4.85213125e-10 -4.85213125e-10] [-8.86300070e-32 -9.16391506e-10 6.94815639e-10] [ 3.91014736e-33 9.16391506e-10 6.94815639e-10] [ 1.75956632e-32 -9.16391506e-10 -6.94815639e-10] [ 4.69217684e-32 9.16391506e-10 -6.94815639e-10] [ 6.94815639e-10 -7.01370939e-28 -9.16391506e-10] [ 6.94815639e-10 7.01339657e-28 9.16391506e-10] [-6.94815639e-10 -7.01275792e-28 -9.16391506e-10] [-6.94815639e-10 7.01350084e-28 9.16391506e-10] [-9.16391506e-10 6.94815639e-10 5.31642007e-28] [ 9.16391506e-10 6.94815639e-10 5.31739109e-28] [-9.16391506e-10 -6.94815639e-10 -5.31675895e-28] [ 9.16391506e-10 -6.94815639e-10 -5.31682412e-28] [-9.16391506e-10 -5.31735850e-28 -6.94815639e-10] [ 9.16391506e-10 -5.31735850e-28 -6.94815639e-10] [-9.16391506e-10 5.31631580e-28 6.94815639e-10] [ 9.16391506e-10 5.31714996e-28 6.94815639e-10] [ 4.17082386e-32 6.94815639e-10 9.16391506e-10] [-1.25124716e-31 6.94815639e-10 -9.16391506e-10] [-4.17082386e-32 -6.94815639e-10 9.16391506e-10] [ 2.08541193e-32 -6.94815639e-10 -9.16391506e-10] [ 6.94815639e-10 -9.16391506e-10 -7.01493457e-28] [ 6.94815639e-10 9.16391506e-10 7.01305769e-28] [-6.94815639e-10 -9.16391506e-10 -7.01264061e-28] [-6.94815639e-10 9.16391506e-10 7.01305769e-28]] stress = [ 2.77109567e-12 2.77109567e-12 2.77109567e-12 -5.06352198e-29 7.97414103e-34 -1.67003025e-50] energy per atom = -4.562060772110875 ===============================================