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 15:34:24       -0.041521         0.016666
BFGS:    1 15:34:24       -0.041533         0.016670
BFGS:    2 15:34:24       -0.044003         0.017593
BFGS:    3 15:34:24       -0.046562         0.018509
BFGS:    4 15:34:24       -0.049198         0.019403
BFGS:    5 15:34:24       -0.051899         0.020259
BFGS:    6 15:34:24       -0.054648         0.021058
BFGS:    7 15:34:24       -0.057424         0.021776
BFGS:    8 15:34:24       -0.060201         0.022386
BFGS:    9 15:34:24       -0.062949         0.022854
BFGS:   10 15:34:24       -0.065629         0.023143
BFGS:   11 15:34:25       -0.068199         0.023206
BFGS:   12 15:34:25       -0.070606         0.022991
BFGS:   13 15:34:25       -0.072790         0.022437
BFGS:   14 15:34:25       -0.074679         0.021475
BFGS:   15 15:34:25       -0.076194         0.020025
BFGS:   16 15:34:25       -0.077247         0.021400
BFGS:   17 15:34:25       -0.077748         0.026110
BFGS:   18 15:34:25       -0.077821         0.027529
BFGS:   19 15:34:25       -0.077947         0.028749
BFGS:   20 15:34:25       -0.078491         0.032181
BFGS:   21 15:34:25       -0.079459         0.035614
BFGS:   22 15:34:25       -0.080889         0.038212
BFGS:   23 15:34:25       -0.082779         0.039904
BFGS:   24 15:34:25       -0.085089         0.040584
BFGS:   25 15:34:25       -0.087795         0.040661
BFGS:   26 15:34:26       -0.090895         0.045116
BFGS:   27 15:34:26       -0.094414         0.049218