element(s):
['H']
AFLOW prototype label:
A_tP1_123_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1695', '0.94664774']
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 =  123
cell =  [[3.1695, 0, 0], [0, 3.1695, 0], [0, 0, 3.0004]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:51:58       -0.011278         0.012650
BFGS:    1 10:51:58       -0.011284         0.012648
BFGS:    2 10:51:59       -0.012705         0.011235
BFGS:    3 10:51:59       -0.013776         0.006358
BFGS:    4 10:51:59       -0.013977         0.004886
BFGS:    5 10:51:59       -0.014048         0.001606
BFGS:    6 10:51:59       -0.014053         0.001294
BFGS:    7 10:51:59       -0.014053         0.001248
BFGS:    8 10:51:59       -0.014053         0.001232
BFGS:    9 10:52:00       -0.014053         0.001082
BFGS:   10 10:52:00       -0.014054         0.000853
BFGS:   11 10:52:00       -0.014055         0.000549
BFGS:   12 10:52:00       -0.014056         0.000324
BFGS:   13 10:52:00       -0.014056         0.000082
BFGS:   14 10:52:00       -0.014056         0.000026
BFGS:   15 10:52:00       -0.014056         0.000002
BFGS:   16 10:52:01       -0.014056         0.000000
BFGS:   17 10:52:01       -0.014056         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.201927045141025e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.7464961030257213, -1.8522471251808868e-33, 3.163379417163588e-34], [-2.5006598458492665e-34, 2.7464961030257222, 2.598797392561185e-20], [-8.246753918199269e-34, 2.6178153779065894e-20, 2.746496095654476]])
forces =  [[0. 0. 0.]]
stress =  [ 9.20192705e-11  9.20192705e-11  5.90980413e-11 -6.25077243e-27
  9.88507788e-45 -4.14870646e-62]
energy per atom =  -0.014056092893910343
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.