element(s):
['H']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2058']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[4.2058, 0, 0], [0, 4.2058, 0], [0, 0, 4.2058]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:57:08       -0.018346        0.0147
BFGS:    1 17:57:08       -0.018355        0.0147
BFGS:    2 17:57:08       -0.020642        0.0158
BFGS:    3 17:57:08       -0.023090        0.0168
BFGS:    4 17:57:08       -0.025669        0.0175
BFGS:    5 17:57:08       -0.028325        0.0178
BFGS:    6 17:57:08       -0.030976        0.0174
BFGS:    7 17:57:08       -0.033496        0.0160
BFGS:    8 17:57:08       -0.035703        0.0131
BFGS:    9 17:57:08       -0.037334        0.0082
BFGS:   10 17:57:08       -0.038015        0.0003
BFGS:   11 17:57:08       -0.038016        0.0001
BFGS:   12 17:57:08       -0.038016        0.0000
BFGS:   13 17:57:08       -0.038016        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.3039970446526924e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.255815762395623, 1.5349030044771384e-32, 1.183284094120216e-34], [1.374136981582812e-32, 3.255815762395623, 2.421953307848986e-17], [-1.4076771236677963e-33, 2.4219533078489846e-17, 3.2558157623956228]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.30399704e-11  3.30399704e-11  3.30399704e-11  8.03124572e-29
 -6.81321526e-36 -6.96839173e-53]
energy per atom =  -0.019007789246968606
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0