element(s):
['H']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.7459', '2.7159561', '0.10828712']
Parameter values for parameter set 1:
['3.2905', '1.3015955', '0.1624874']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.60828712]]
spacegroup =  194
cell =  [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:28:14       -0.041521        0.0167
BFGS:    1 15:28:14       -0.041533        0.0167
BFGS:    2 15:28:14       -0.044003        0.0176
BFGS:    3 15:28:14       -0.046562        0.0185
BFGS:    4 15:28:14       -0.049198        0.0194
BFGS:    5 15:28:14       -0.051899        0.0203
BFGS:    6 15:28:14       -0.054648        0.0211
BFGS:    7 15:28:14       -0.057424        0.0218
BFGS:    8 15:28:14       -0.060201        0.0224
BFGS:    9 15:28:14       -0.062949        0.0229
BFGS:   10 15:28:14       -0.065629        0.0231
BFGS:   11 15:28:14       -0.068199        0.0232
BFGS:   12 15:28:14       -0.070606        0.0230
BFGS:   13 15:28:14       -0.072790        0.0224
BFGS:   14 15:28:14       -0.074679        0.0215
BFGS:   15 15:28:14       -0.076194        0.0200
BFGS:   16 15:28:14       -0.077247        0.0214
BFGS:   17 15:28:14       -0.077748        0.0261
BFGS:   18 15:28:14       -0.077821        0.0275
BFGS:   19 15:28:14       -0.077947        0.0287
BFGS:   20 15:28:14       -0.078491        0.0322
BFGS:   21 15:28:14       -0.079459        0.0356
BFGS:   22 15:28:14       -0.080889        0.0382
BFGS:   23 15:28:14       -0.082779        0.0399
BFGS:   24 15:28:14       -0.085089        0.0406
BFGS:   25 15:28:14       -0.087795        0.0407
BFGS:   26 15:28:14       -0.090895        0.0451
BFGS:   27 15:28:14       -0.094414        0.0492