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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== 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 09:51:38       -0.006884         0.007177
BFGS:    1 09:51:38       -0.006886         0.007174
BFGS:    2 09:51:38       -0.007528         0.004546
BFGS:    3 09:51:39       -0.007731         0.001873
BFGS:    4 09:51:39       -0.007744         0.001567
BFGS:    5 09:51:39       -0.007746         0.001536
BFGS:    6 09:51:39       -0.007746         0.001530
BFGS:    7 09:51:39       -0.007746         0.001511
BFGS:    8 09:51:40       -0.007746         0.001457
BFGS:    9 09:51:40       -0.007747         0.001318
BFGS:   10 09:51:40       -0.007749         0.001001
BFGS:   11 09:51:40       -0.007751         0.000617
BFGS:   12 09:51:40       -0.007753         0.000339
BFGS:   13 09:51:40       -0.007754         0.000077
BFGS:   14 09:51:40       -0.007754         0.000018
BFGS:   15 09:51:40       -0.007754         0.000001
BFGS:   16 09:51:41       -0.007754         0.000000
BFGS:   17 09:51:41       -0.007754         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.8003068734341924e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.8835339377478464, 1.9884527762962695e-33, 6.964564737230287e-35], [5.819655801426191e-34, 2.8835339377478473, 1.0967854846605616e-19], [2.374801826549231e-35, 1.1300281759440378e-19, 2.883533932697923]])
forces =  [[0. 0. 0.]]
stress =  [ 3.80030687e-11  3.80030687e-11  2.56923967e-11  5.08580487e-28
 -1.01387420e-46  1.28097571e-60]
energy per atom =  -0.007753641351757438
===============================================
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.