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 15:24:43 -61.537514 0.5920
BFGS: 1 15:24:43 -61.550033 0.5480
BFGS: 2 15:24:43 -61.606839 0.3272
BFGS: 3 15:24:43 -61.638558 0.2331
BFGS: 4 15:24:43 -61.646097 0.1274
BFGS: 5 15:24:43 -61.646478 0.0581
BFGS: 6 15:24:43 -61.646600 0.0223
BFGS: 7 15:24:43 -61.646620 0.0158
BFGS: 8 15:24:43 -61.646640 0.0115
BFGS: 9 15:24:43 -61.646648 0.0098
BFGS: 10 15:24:43 -61.646655 0.0069
BFGS: 11 15:24:43 -61.646657 0.0035
BFGS: 12 15:24:43 -61.646658 0.0027
BFGS: 13 15:24:43 -61.646659 0.0026
BFGS: 14 15:24:43 -61.646659 0.0030
BFGS: 15 15:24:43 -61.646660 0.0028
BFGS: 16 15:24:43 -61.646660 0.0012
BFGS: 17 15:24:43 -61.646660 0.0002
BFGS: 18 15:24:43 -61.646660 0.0000
BFGS: 19 15:24:43 -61.646660 0.0000
BFGS: 20 15:24:43 -61.646660 0.0000
BFGS: 21 15:24:43 -61.646660 0.0000
BFGS: 22 15:24:43 -61.646660 0.0000
BFGS: 23 15:24:43 -61.646660 0.0000
BFGS: 24 15:24:43 -61.646660 0.0000
BFGS: 25 15:24:43 -61.646660 0.0000
BFGS: 26 15:24:43 -61.646660 0.0000
BFGS: 27 15:24:43 -61.646660 0.0000
BFGS: 28 15:24:43 -61.646660 0.0000
BFGS: 29 15:24:43 -61.646660 0.0000
BFGS: 30 15:24:43 -61.646660 0.0000
BFGS: 31 15:24:43 -61.646660 0.0000
BFGS: 32 15:24:43 -61.646660 0.0000
BFGS: 33 15:24:43 -61.646660 0.0000
BFGS: 34 15:24:43 -61.646660 0.0000
BFGS: 35 15:24:43 -61.646660 0.0000
BFGS: 36 15:24:43 -61.646660 0.0000
BFGS: 37 15:24:43 -61.646660 0.0000
BFGS: 38 15:24:43 -61.646660 0.0000
BFGS: 39 15:24:43 -61.646660 0.0000
BFGS: 40 15:24:43 -61.646660 0.0000
BFGS: 41 15:24:43 -61.646660 0.0000
BFGS: 42 15:24:43 -61.646660 0.0000
BFGS: 43 15:24:43 -61.646660 0.0000
BFGS: 44 15:24:43 -61.646660 0.0000
BFGS: 45 15:24:43 -61.646660 0.0000
Minimization converged after 45 steps.
Maximum force component: 8.991412142611566e-09 eV/Angstrom
Maximum stress component: 2.721489505102626e-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, 2.682368647922979e-18, -4.320488083357658e-45], [-1.5277253030716633, 2.6460978449286814, 3.496070892544352e-41], [-1.7628885510674634e-44, -1.4721618330754714e-39, 12.473824865627245]])
forces = [[-8.88899123e-54 -7.42306348e-49 6.28966135e-09]
[ 1.27072952e-53 1.06116720e-48 -8.99141214e-09]
[ 5.78412202e-54 4.83023369e-49 -4.09272186e-09]
[ 2.17677076e-54 1.81778867e-49 -1.54023674e-09]
[-8.89156295e-54 -7.42521109e-49 6.29148104e-09]
[-5.30704818e-54 -4.43183648e-49 3.75515455e-09]
[ 8.85047674e-54 7.39090060e-49 -6.26240931e-09]
[-1.00430230e-31 8.69751309e-32 1.68897968e-09]
[-1.60688369e-30 1.39160209e-30 -5.71931122e-09]
[-1.21270119e-53 -1.01270860e-48 8.58081597e-09]]
stress = [-9.82425862e-12 -9.82425862e-12 2.72148951e-11 -8.07089367e-50
-2.74321722e-50 1.78480976e-27]
energy per atom = -6.164666030249233
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0