element(s):
['Zn']
AFLOW prototype label:
A_hP2_194_c
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:
['2.6771', '1.7211908']
model name:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6771, 0, 0], [-1.33855, 2.3184366084713, 0], [0, 0, 4.6078]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:16:43       -2.651207         0.621857
BFGS:    1 15:16:43       -2.662027         0.489455
BFGS:    2 15:16:43       -2.685135         0.234271
BFGS:    3 15:16:43       -2.686699         0.196844
BFGS:    4 15:16:43       -2.687720         0.132805
BFGS:    5 15:16:43       -2.688435         0.055838
BFGS:    6 15:16:43       -2.688715         0.021846
BFGS:    7 15:16:43       -2.688758         0.003314
BFGS:    8 15:16:43       -2.688759         0.000451
BFGS:    9 15:16:43       -2.688760         0.000016
BFGS:   10 15:16:43       -2.688760         0.000000
BFGS:   11 15:16:43       -2.688760         0.000000
Minimization converged after 11 steps.
Maximum force component: 2.823465788709897e-32 eV/Angstrom
Maximum stress component: 8.783601259235563e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zn', 'Zn']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.7488011021685548, -3.0546784833288143e-17, 6.615875146360229e-37], [-1.3744005510842774, 2.3805315844286326, -1.0771418670008762e-36], [7.909864900177022e-37, -1.8445465185853674e-35, 4.489261183847355]])
forces =  [[ 2.82346579e-32 -1.95615448e-32  1.29285469e-68]
 [-2.25877263e-32  9.78077240e-33 -8.50294738e-69]]
stress =  [-8.67911844e-11 -8.67911844e-11  8.78360126e-11 -1.53783725e-33
 -7.82075084e-46  5.10239981e-26]
energy per atom =  -1.3443571196465431
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0