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_1994_SiC__MO_794973922560_000
==== 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 -64.006644 0.9905
BFGS: 1 15:24:43 -64.044106 0.9222
BFGS: 2 15:24:43 -64.159148 0.7159
BFGS: 3 15:24:43 -64.247183 0.5141
BFGS: 4 15:24:43 -64.306541 0.3091
BFGS: 5 15:24:43 -64.335506 0.0979
BFGS: 6 15:24:43 -64.338267 0.0197
BFGS: 7 15:24:43 -64.338290 0.0138
BFGS: 8 15:24:43 -64.338316 0.0103
BFGS: 9 15:24:43 -64.338322 0.0091
BFGS: 10 15:24:43 -64.338334 0.0068
BFGS: 11 15:24:43 -64.338340 0.0065
BFGS: 12 15:24:43 -64.338342 0.0032
BFGS: 13 15:24:43 -64.338343 0.0031
BFGS: 14 15:24:43 -64.338345 0.0035
BFGS: 15 15:24:43 -64.338347 0.0037
BFGS: 16 15:24:43 -64.338348 0.0026
BFGS: 17 15:24:43 -64.338348 0.0007
BFGS: 18 15:24:43 -64.338348 0.0001
BFGS: 19 15:24:43 -64.338348 0.0000
BFGS: 20 15:24:43 -64.338348 0.0000
BFGS: 21 15:24:43 -64.338348 0.0000
BFGS: 22 15:24:43 -64.338348 0.0000
BFGS: 23 15:24:43 -64.338348 0.0000
BFGS: 24 15:24:43 -64.338348 0.0000
BFGS: 25 15:24:43 -64.338348 0.0000
BFGS: 26 15:24:43 -64.338348 0.0000
BFGS: 27 15:24:43 -64.338348 0.0000
BFGS: 28 15:24:43 -64.338348 0.0000
BFGS: 29 15:24:43 -64.338348 0.0000
BFGS: 30 15:24:43 -64.338348 0.0000
BFGS: 31 15:24:43 -64.338348 0.0000
BFGS: 32 15:24:43 -64.338348 0.0000
BFGS: 33 15:24:43 -64.338348 0.0000
BFGS: 34 15:24:43 -64.338348 0.0000
BFGS: 35 15:24:43 -64.338348 0.0000
BFGS: 36 15:24:43 -64.338348 0.0000
BFGS: 37 15:24:43 -64.338348 0.0000
BFGS: 38 15:24:43 -64.338348 0.0000
BFGS: 39 15:24:43 -64.338348 0.0000
BFGS: 40 15:24:43 -64.338348 0.0000
BFGS: 41 15:24:43 -64.338348 0.0000
Minimization converged after 41 steps.
Maximum force component: 9.472312337277524e-09 eV/Angstrom
Maximum stress component: 1.8229613757355216e-12 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 1.49994749e-01]
[3.33333330e-01 6.66666670e-01 7.49994748e-01]
[9.99999997e-01 3.33333328e-09 5.49994748e-01]
[9.99999997e-01 3.33333328e-09 9.49994748e-01]
[6.66666663e-01 3.33333337e-01 3.49994749e-01]
[3.33333330e-01 6.66666670e-01 9.99994749e-01]
[3.33333330e-01 6.66666670e-01 5.99994748e-01]
[9.99999997e-01 3.33333328e-09 3.99994748e-01]
[9.99999997e-01 3.33333328e-09 7.99994748e-01]
[6.66666663e-01 3.33333337e-01 1.99994749e-01]]
cellpar = Cell([[3.026129207277047, 5.632648951925176e-18, 1.3785837911596545e-42], [-1.5130646036385236, 2.6207047686359877, 2.8094001258818162e-42], [5.628737705159411e-42, -5.9646789271022e-39, 12.354120755955348]])
forces = [[-3.75470988e-51 3.97880307e-48 -8.24094880e-09]
[ 1.59146335e-30 -1.37824769e-30 9.20984616e-09]
[ 1.81871963e-51 -1.92726668e-48 3.99177988e-09]
[ 7.91424874e-52 -8.38659664e-49 1.73704283e-09]
[-3.00068245e-51 3.17977285e-48 -6.58598699e-09]
[-1.76461658e-51 1.86993459e-48 -3.87303289e-09]
[ 3.73309753e-51 -3.95590083e-48 8.19351337e-09]
[-9.24904769e-52 9.80106069e-49 -2.03000847e-09]
[ 3.22125337e-51 -3.41350817e-48 7.07010261e-09]
[-4.31573907e-51 4.57331630e-48 -9.47231234e-09]]
stress = [-1.48145913e-12 -1.48145913e-12 1.82296138e-12 -2.60107329e-50
-8.76192073e-51 3.40665924e-28]
energy per atom = -6.4338347875340585
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0