element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -182.308761 0.3823 BFGS: 1 15:16:30 -182.320868 0.3804 BFGS: 2 15:16:31 -182.347009 0.3611 BFGS: 3 15:16:31 -182.355555 0.3464 BFGS: 4 15:16:31 -182.378792 0.2978 BFGS: 5 15:16:31 -182.397647 0.2507 BFGS: 6 15:16:31 -182.414905 0.2070 BFGS: 7 15:16:31 -182.431264 0.1885 BFGS: 8 15:16:31 -182.446946 0.2455 BFGS: 9 15:16:31 -182.461645 0.2245 BFGS: 10 15:16:31 -182.474597 0.1638 BFGS: 11 15:16:31 -182.483470 0.1183 BFGS: 12 15:16:31 -182.489598 0.0820 BFGS: 13 15:16:31 -182.492631 0.0681 BFGS: 14 15:16:31 -182.493986 0.0495 BFGS: 15 15:16:31 -182.495022 0.0373 BFGS: 16 15:16:31 -182.495792 0.0365 BFGS: 17 15:16:31 -182.496235 0.0376 BFGS: 18 15:16:31 -182.496448 0.0394 BFGS: 19 15:16:31 -182.496613 0.0408 BFGS: 20 15:16:31 -182.496855 0.0418 BFGS: 21 15:16:31 -182.497231 0.0412 BFGS: 22 15:16:32 -182.497752 0.0425 BFGS: 23 15:16:32 -182.498394 0.0398 BFGS: 24 15:16:32 -182.499164 0.0448 BFGS: 25 15:16:32 -182.500049 0.0392 BFGS: 26 15:16:32 -182.500833 0.0322 BFGS: 27 15:16:32 -182.501218 0.0181 BFGS: 28 15:16:32 -182.501299 0.0040 BFGS: 29 15:16:32 -182.501306 0.0012 BFGS: 30 15:16:32 -182.501307 0.0007 BFGS: 31 15:16:32 -182.501307 0.0002 BFGS: 32 15:16:32 -182.501307 0.0000 BFGS: 33 15:16:32 -182.501307 0.0000 BFGS: 34 15:16:32 -182.501307 0.0000 BFGS: 35 15:16:32 -182.501307 0.0000 BFGS: 36 15:16:32 -182.501307 0.0000 BFGS: 37 15:16:33 -182.501307 0.0000 BFGS: 38 15:16:33 -182.501307 0.0000 Minimization converged after 38 steps. Maximum force component: 4.781570841808704e-09 eV/Angstrom Maximum stress component: 4.9283745925589676e-11 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'] basis = [[3.33333330e-01 6.66666670e-01 6.13583382e-01] [6.66666663e-01 3.33333337e-01 6.13583382e-01] [6.66666663e-01 3.33333337e-01 3.86416618e-01] [3.33333330e-01 6.66666670e-01 3.86416618e-01] [7.59692985e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59692992e-01 0.00000000e+00] [2.40307008e-01 2.40307015e-01 7.53404309e-36] [2.40307008e-01 3.33333361e-09 3.10326706e-36] [9.99999997e-01 2.40307015e-01 0.00000000e+00] [7.59692985e-01 7.59692992e-01 0.00000000e+00] [8.67650264e-01 7.35300537e-01 5.00000000e-01] [2.64699463e-01 1.32349736e-01 5.00000000e-01] [8.67650264e-01 1.32349736e-01 5.00000000e-01] [1.32349730e-01 2.64699469e-01 5.00000000e-01] [7.35300531e-01 8.67650270e-01 5.00000000e-01] [1.32349730e-01 8.67650270e-01 5.00000000e-01] [3.80279967e-01 3.33333361e-09 8.13257695e-01] [9.99999997e-01 3.80279974e-01 8.13257695e-01] [6.19720026e-01 6.19720033e-01 8.13257695e-01] [6.19720026e-01 3.33333361e-09 8.13257695e-01] [9.99999997e-01 6.19720033e-01 8.13257695e-01] [3.80279967e-01 3.80279974e-01 8.13257695e-01] [9.99999997e-01 3.80279974e-01 1.86742305e-01] [3.80279967e-01 3.33333361e-09 1.86742305e-01] [6.19720026e-01 6.19720033e-01 1.86742305e-01] [9.99999997e-01 6.19720033e-01 1.86742305e-01] [6.19720026e-01 3.33333361e-09 1.86742305e-01] [3.80279967e-01 3.80279974e-01 1.86742305e-01] [7.90755834e-01 5.81511678e-01 6.87649434e-01] [4.18488322e-01 2.09244166e-01 6.87649434e-01] [7.90755834e-01 2.09244166e-01 6.87649434e-01] [2.09244159e-01 4.18488328e-01 6.87649434e-01] [5.81511672e-01 7.90755841e-01 6.87649434e-01] [2.09244159e-01 7.90755841e-01 6.87649434e-01] [5.81511672e-01 7.90755841e-01 3.12350566e-01] [2.09244159e-01 4.18488328e-01 3.12350566e-01] [2.09244159e-01 7.90755841e-01 3.12350566e-01] [4.18488322e-01 2.09244166e-01 3.12350566e-01] [7.90755834e-01 5.81511678e-01 3.12350566e-01] [7.90755834e-01 2.09244166e-01 3.12350566e-01]] cellpar = Cell([[10.158102206796519, 1.1990934124567693e-17, 4.7542872235352225e-37], [-5.0790511033982595, 8.797174565324555, -9.056328860257437e-37], [-5.730396404394118e-37, -1.4497261309724401e-36, 10.227277981282887]]) forces = [[-1.14774254e-31 -9.03612902e-32 -3.96044519e-09] [ 8.34721844e-32 -1.44578064e-31 -3.96044519e-09] [-2.92152645e-31 2.16867097e-31 3.96044519e-09] [-8.34721844e-32 1.44578064e-31 3.96044519e-09] [ 1.85557015e-10 2.19760058e-28 8.68460788e-48] [-9.27785074e-11 1.60697089e-10 -1.65431034e-47] [-9.27785074e-11 -1.60697089e-10 7.85849549e-48] [-1.85557015e-10 -2.19181746e-28 -8.68460788e-48] [ 9.27785074e-11 -1.60697089e-10 1.65431034e-47] [ 9.27785074e-11 1.60697089e-10 -7.85849549e-48] [-1.24549769e-25 -4.78157084e-09 3.63036986e-46] [ 4.14096182e-09 2.39078542e-09 1.22905616e-47] [-4.14096182e-09 2.39078542e-09 -3.75327548e-46] [ 1.24549769e-25 4.78157084e-09 -1.05050778e-32] [-4.14096182e-09 -2.39078542e-09 1.05050778e-32] [ 4.14096182e-09 -2.39078542e-09 3.75327548e-46] [-2.55814525e-09 -3.01855616e-27 -1.86340890e-09] [ 1.27907262e-09 -2.21541877e-09 -1.86340890e-09] [ 1.27907262e-09 2.21541877e-09 -1.86340890e-09] [ 2.55814525e-09 3.02058026e-27 -1.86340890e-09] [-1.27907262e-09 2.21541877e-09 -1.86340890e-09] [-1.27907262e-09 -2.21541877e-09 -1.86340890e-09] [ 1.27907262e-09 -2.21541877e-09 1.86340890e-09] [-2.55814525e-09 -3.02000194e-27 1.86340890e-09] [ 1.27907262e-09 2.21541877e-09 1.86340890e-09] [-1.27907262e-09 2.21541877e-09 1.86340890e-09] [ 2.55814525e-09 3.01739954e-27 1.86340890e-09] [-1.27907262e-09 -2.21541877e-09 1.86340890e-09] [-2.88263606e-26 -1.85094781e-09 3.18598180e-10] [ 1.60296782e-09 9.25473904e-10 3.18598180e-10] [-1.60296782e-09 9.25473904e-10 3.18598180e-10] [ 1.60116754e-25 1.85094781e-09 3.18598180e-10] [-1.60296782e-09 -9.25473904e-10 3.18598180e-10] [ 1.60296782e-09 -9.25473904e-10 3.18598180e-10] [-1.60296782e-09 -9.25473904e-10 -3.18598180e-10] [ 1.60116754e-25 1.85094781e-09 -3.18598180e-10] [ 1.60296782e-09 -9.25473904e-10 -3.18598180e-10] [ 1.60296782e-09 9.25473904e-10 -3.18598180e-10] [-1.60116754e-25 -1.85094781e-09 -3.18598180e-10] [-1.60296782e-09 9.25473904e-10 -3.18598180e-10]] stress = [-3.77645277e-11 -3.77645277e-11 4.92837459e-11 -2.12219098e-47 1.26554195e-33 -1.90884963e-26] energy per atom = -4.562532671576603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0