element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 18:00:44      -14.579438         2.502201
BFGS:    1 18:00:44      -14.708681         1.147009
BFGS:    2 18:00:44      -14.747248         0.149244
BFGS:    3 18:00:44      -14.747970         0.010855
BFGS:    4 18:00:44      -14.747974         0.000115
BFGS:    5 18:00:44      -14.747974         0.000000
BFGS:    6 18:00:44      -14.747974         0.000000
Minimization converged after 6 steps.
Maximum force component: 1.9736733643508847e-30 eV/Angstrom
Maximum stress component: 6.840836209858376e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.95915725e-39]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.555160740398844, 3.716158065977544e-18, 2.4674801533062162e-86], [-1.277580370199422, 2.212834111938054, -2.6887497333312602e-86], [1.736319206973737e-61, -8.443461464319596e-46, 3.988499999999999]])
forces =  [[ 1.97367336e-030 -1.67288422e-030  3.00592180e-116]
 [-1.80570116e-030  1.38194784e-030 -2.65241354e-116]]
stress =  [-6.84083621e-14 -6.84083621e-14  6.13108892e-75 -1.44817192e-59
  2.42640396e-69  1.16293476e-29]
energy per atom =  -7.373986988501166
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 18:00:46      -14.567028         2.598707
BFGS:    1 18:00:46      -14.706120         1.184248
BFGS:    2 18:00:46      -14.747153         0.158570
BFGS:    3 18:00:46      -14.747969         0.011869
BFGS:    4 18:00:46      -14.747974         0.000133
BFGS:    5 18:00:46      -14.747974         0.000000
BFGS:    6 18:00:46      -14.747974         0.000000
Minimization converged after 6 steps.
Maximum force component: 2.9093638677456298e-31 eV/Angstrom
Maximum stress component: 1.177093477744904e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 2.51261858e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5551607403988306, -4.714079491175607e-18, 3.8703444313562346e-40], [-1.2775803701994153, 2.2128341119380424, 1.5625560254119984e-39], [-1.9978334147247134e-37, -1.1521517202784501e-36, 3.3068999999999975]])
forces =  [[ 1.67972201e-31 -2.90936387e-31 -2.05439893e-70]
 [ 1.67972201e-31 -2.90936387e-31 -2.05439893e-70]]
stress =  [-1.17709348e-13 -1.17709348e-13  6.71399151e-73 -4.10109249e-50
 -7.11130268e-51 -3.46173754e-29]
energy per atom =  -7.373986988501169
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1