element(s):
['O', 'Zn']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1979', '1.6039901', '0.38191588', '0.00048411652']
model name:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.88191588]
 [0.33333333 0.66666667 0.50048412]]
spacegroup =  186
cell =  [[3.1979, 0, 0], [-1.59895, 2.7694626387623, 0], [0, 0, 5.1294]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:44:13      -15.357425         1.008213
BFGS:    1 11:44:13      -15.394320         0.887521
BFGS:    2 11:44:14      -15.480693         0.497458
BFGS:    3 11:44:14      -15.512026         0.149795
BFGS:    4 11:44:14      -15.512868         0.072048
BFGS:    5 11:44:14      -15.512982         0.047341
BFGS:    6 11:44:14      -15.513120         0.025813
BFGS:    7 11:44:14      -15.513199         0.017370
BFGS:    8 11:44:14      -15.513289         0.021901
BFGS:    9 11:44:14      -15.513411         0.024234
BFGS:   10 11:44:14      -15.513529         0.018607
BFGS:   11 11:44:14      -15.513560         0.007756
BFGS:   12 11:44:14      -15.513541         0.002136
BFGS:   13 11:44:14      -15.513533         0.000184
BFGS:   14 11:44:14      -15.513533         0.000015
BFGS:   15 11:44:14      -15.513533         0.000001
BFGS:   16 11:44:14      -15.513533         0.000000
BFGS:   17 11:44:14      -15.513533         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.934603208546863e-09 eV/Angstrom
Maximum stress component: 2.59780738257994e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Zn', 'Zn']
basis =  [[0.33333333 0.66666667 0.8794527 ]
 [0.66666666 0.33333334 0.3794527 ]
 [0.33333333 0.66666667 0.5029473 ]
 [0.66666666 0.33333334 0.0029473 ]]
cellpar =  Cell([[3.2800693947599657, 1.3196833487059821e-19, -1.518996350359266e-36], [-1.6400346973799829, 2.8406234220379782, 1.5300448475101396e-36], [1.5866081288971334e-36, -1.854346780867827e-36, 5.3130501151281315]])
forces =  [[-5.72758004e-32 -8.75334673e-32  1.93459743e-09]
 [-1.61719907e-31 -9.33690318e-32  1.93459743e-09]
 [ 1.75196566e-31 -1.16711290e-31 -1.93460321e-09]
 [-3.77346450e-31  2.80107096e-31 -1.93460321e-09]]
stress =  [-7.79491570e-12 -7.79491570e-12 -2.59780738e-10  5.44467078e-34
  9.43044642e-34 -2.32175055e-28]
energy per atom =  -3.824050543702409
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0