element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:35:55     -124.067448        0.9948
BFGS:    1 14:35:55     -124.111282        0.9154
BFGS:    2 14:35:55     -124.206624        0.9046
BFGS:    3 14:35:55     -124.286630        1.1184
BFGS:    4 14:35:55     -124.359803        0.9536
BFGS:    5 14:35:55      -87.952012       20.5954
BFGS:    6 14:35:55      -50.807353       24.8338
BFGS:    7 14:35:55             nan           nan