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:
hNN_WenTadmor_2019Grx_C__MO_421038499185_001
==== 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 16:59:20      -16.199390         0.095331
BFGS:    1 16:59:20      -16.199604         0.095523
BFGS:    2 16:59:20      -16.200235         0.096507
BFGS:    3 16:59:20      -16.200714         0.119614
BFGS:    4 16:59:20      -16.203101         0.274822
BFGS:    5 16:59:20      -16.205691         0.372818
BFGS:    6 16:59:20      -16.208578         0.403735
BFGS:    7 16:59:20      -16.211771         0.318962
BFGS:    8 16:59:20      -16.214324         0.101241
BFGS:    9 16:59:20      -16.214792         0.008905
BFGS:   10 16:59:20      -16.214819         0.000399
BFGS:   11 16:59:20      -16.214819         0.000005
BFGS:   12 16:59:20      -16.214819         0.000000
BFGS:   13 16:59:20      -16.214819         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.456218088474977e-31 eV/Angstrom
Maximum stress component: 5.228946090439613e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 2.36862662e-36]]
cellpar =  Cell([[2.465352688697866, 1.6260347015280808e-19, 1.5052015524051886e-37], [-1.232676344348933, 2.135058057700621, 5.992306509127126e-37], [-2.7209849083472036e-37, 2.5005521876989985e-36, 3.5776880792346]])
forces =  [[ 6.07756361e-32 -2.45621809e-31 -7.38842993e-68]
 [-3.03878180e-32  1.92988564e-31  5.91121233e-68]]
stress =  [ 5.22894609e-10  5.22894609e-10 -6.50930495e-11  4.20220342e-36
  7.27842983e-36 -9.92014750e-26]
energy per atom =  -6.813265839063891
===============================================
==== 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 16:59:21      -16.192493         0.315138
BFGS:    1 16:59:21      -16.195283         0.279505
BFGS:    2 16:59:21      -16.198650         0.196495
BFGS:    3 16:59:21      -16.199915         0.183629
BFGS:    4 16:59:21      -16.208641         0.175109
BFGS:    5 16:59:21      -16.213811         0.065823
BFGS:    6 16:59:21      -16.214791         0.019895
BFGS:    7 16:59:21      -16.214809         0.014301
BFGS:    8 16:59:21      -16.214819         0.001346
BFGS:    9 16:59:21      -16.214819         0.000103
BFGS:   10 16:59:21      -16.214819         0.000003
BFGS:   11 16:59:21      -16.214819         0.000000
BFGS:   12 16:59:21      -16.214819         0.000000
Minimization converged after 12 steps.
Maximum force component: 7.29307632501116e-31 eV/Angstrom
Maximum stress component: 7.399066028335239e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 5.87747175e-39]
 [6.66666663e-01 3.33333337e-01 1.13639616e-35]]
cellpar =  Cell([[2.4653526882428496, 3.2552110767200262e-18, -8.606809938054247e-38], [-1.2326763441214248, 2.1350580573065643, 3.4190575539188266e-37], [-1.6473455846754615e-36, -3.5023885345576094e-36, 3.5776880798408994]])
forces =  [[-7.29307633e-31  4.21065958e-31  8.44029606e-68]
 [ 7.29307633e-31 -4.21065958e-31  7.89522319e-35]]
stress =  [-7.39906603e-10 -7.39906603e-10  1.58148800e-11  5.88308479e-35
  4.36705790e-35 -1.59218829e-25]
energy per atom =  -6.813265839063852
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0