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 15:58:20       -0.018346         0.014659
BFGS:    1 15:58:20       -0.018355         0.014664
BFGS:    2 15:58:20       -0.020642         0.015810
BFGS:    3 15:58:20       -0.023090         0.016803
BFGS:    4 15:58:20       -0.025669         0.017523
BFGS:    5 15:58:20       -0.028325         0.017801
BFGS:    6 15:58:20       -0.030976         0.017403
BFGS:    7 15:58:20       -0.033496         0.016000
BFGS:    8 15:58:20       -0.035703         0.013140
BFGS:    9 15:58:21       -0.037334         0.008195
BFGS:   10 15:58:21       -0.038015         0.000302
BFGS:   11 15:58:21       -0.038016         0.000073
BFGS:   12 15:58:21       -0.038016         0.000000
BFGS:   13 15:58:21       -0.038016         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.303997576383764e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.2558157623956236, 1.0088634704044887e-32, -1.5475042271146399e-32], [3.641413896876004e-32, 3.2558157623956236, 2.8958786501197116e-17], [-4.446913735354938e-33, 2.8958786501197116e-17, 3.255815762395624]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.30399758e-11  3.30399758e-11  3.30399758e-11 -4.90369261e-27
  1.51404784e-36 -1.68796902e-52]
energy per atom =  -0.01900778924696862
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0