element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 11:36:30 -61.537514 0.591973 BFGS: 1 11:36:30 -61.550033 0.547982 BFGS: 2 11:36:30 -61.606839 0.327208 BFGS: 3 11:36:30 -61.638558 0.233063 BFGS: 4 11:36:30 -61.646097 0.127421 BFGS: 5 11:36:30 -61.646478 0.058113 BFGS: 6 11:36:30 -61.646600 0.022251 BFGS: 7 11:36:30 -61.646620 0.015798 BFGS: 8 11:36:30 -61.646640 0.011531 BFGS: 9 11:36:30 -61.646648 0.009785 BFGS: 10 11:36:30 -61.646655 0.006884 BFGS: 11 11:36:30 -61.646657 0.003482 BFGS: 12 11:36:30 -61.646658 0.002670 BFGS: 13 11:36:30 -61.646659 0.002612 BFGS: 14 11:36:30 -61.646659 0.002959 BFGS: 15 11:36:30 -61.646660 0.002833 BFGS: 16 11:36:30 -61.646660 0.001176 BFGS: 17 11:36:30 -61.646660 0.000178 BFGS: 18 11:36:30 -61.646660 0.000012 BFGS: 19 11:36:30 -61.646660 0.000003 BFGS: 20 11:36:30 -61.646660 0.000001 BFGS: 21 11:36:30 -61.646660 0.000000 BFGS: 22 11:36:30 -61.646660 0.000000 BFGS: 23 11:36:30 -61.646660 0.000000 BFGS: 24 11:36:30 -61.646660 0.000000 BFGS: 25 11:36:30 -61.646660 0.000000 BFGS: 26 11:36:30 -61.646660 0.000000 BFGS: 27 11:36:30 -61.646660 0.000000 BFGS: 28 11:36:30 -61.646660 0.000000 BFGS: 29 11:36:30 -61.646660 0.000000 BFGS: 30 11:36:30 -61.646660 0.000000 BFGS: 31 11:36:30 -61.646660 0.000000 BFGS: 32 11:36:30 -61.646660 0.000000 BFGS: 33 11:36:30 -61.646660 0.000000 BFGS: 34 11:36:30 -61.646660 0.000000 BFGS: 35 11:36:30 -61.646660 0.000000 BFGS: 36 11:36:30 -61.646660 0.000000 BFGS: 37 11:36:30 -61.646660 0.000000 BFGS: 38 11:36:30 -61.646660 0.000000 BFGS: 39 11:36:30 -61.646660 0.000000 BFGS: 40 11:36:30 -61.646660 0.000000 BFGS: 41 11:36:30 -61.646660 0.000000 BFGS: 42 11:36:30 -61.646660 0.000000 BFGS: 43 11:36:30 -61.646660 0.000000 BFGS: 44 11:36:30 -61.646660 0.000000 BFGS: 45 11:36:30 -61.646660 0.000000 Minimization converged after 45 steps. Maximum force component: 8.991376712619294e-09 eV/Angstrom Maximum stress component: 2.7213631271517843e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994748e-01] [3.33333330e-01 6.66666670e-01 7.49994749e-01] [9.99999997e-01 3.33333328e-09 5.49994749e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994748e-01] [3.33333330e-01 6.66666670e-01 9.99994748e-01] [3.33333330e-01 6.66666670e-01 5.99994749e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994749e-01] [6.66666663e-01 3.33333337e-01 1.99994748e-01]] cellpar = Cell([[3.0554506061433266, 2.6935355988005674e-18, -5.876195137330991e-43], [-1.5277253030716633, 2.6460978449286823, -1.1926300762788363e-42], [-2.3990089780884313e-42, 1.1839538555497849e-38, 12.47382486562724]]) forces = [[-1.60688369e-30 1.39160209e-30 6.28962632e-09] [-8.03441844e-31 6.95801047e-31 -8.99137671e-09] [-1.50645346e-31 -4.01748780e-48 -4.09280274e-09] [-4.01720922e-31 -1.81607698e-48 -1.54026081e-09] [-1.21000045e-51 5.97156872e-48 6.29148696e-09] [-7.22213107e-52 3.56425091e-48 3.75520054e-09] [-1.00430230e-31 -6.03248519e-48 -6.26238947e-09] [-3.24835366e-52 1.60312065e-48 1.68900555e-09] [ 8.03441844e-31 -6.95801047e-31 -5.71930864e-09] [-1.65029281e-51 8.14449032e-48 8.58081972e-09]] stress = [-9.82364407e-12 -9.82364407e-12 2.72136313e-11 7.32158757e-49 2.50395313e-49 7.92620061e-28] energy per atom = -6.164666030249234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0