element(s):
['H']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
4
Parameter values for parameter set 0:
['4.651', '0.79916147']
Parameter values for parameter set 1:
['3.302', '1.6282556']
Parameter values for parameter set 2:
['3.446', '1.6268717']
Parameter values for parameter set 3:
['3.5577', '1.6337803']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:58:00       -0.009919        0.0109
BFGS:    1 14:58:00       -0.009922        0.0109
BFGS:    2 14:58:00       -0.011184        0.0120
BFGS:    3 14:58:00       -0.012563        0.0131
BFGS:    4 14:58:00       -0.014055        0.0142
BFGS:    5 14:58:00       -0.015651        0.0151
BFGS:    6 14:58:00       -0.017329        0.0157
BFGS:    7 14:58:00       -0.019058        0.0160
BFGS:    8 14:58:00       -0.020785        0.0156
BFGS:    9 14:58:00       -0.022432        0.0143
BFGS:   10 14:58:00       -0.023889        0.0115