[ase-users] Help regarding nanoribbon designing of GNR and WS2

[Bramha Pandey]

Dear All,
I am very new to this community. I am trying to make 1) graphene nanoribbon
and 2) non-graphene(WS2) nanoribbon
In my first objective, i am not getting the correct GNR with saturated by
the hydrogen atom as shown in xcrysden. The Hydrogen atom was submerges in
between the two carbon atom. Also how could i generate WS2 nanoribbon using
ASE?

My input file is as follows through build tutorial;

from ase.build import graphene_nanoribbon
from ase.visualize import view
from ase.io import read, write
#gnr1 = graphene_nanoribbon(3, 4, type='armchair',
saturated=True,vacuum=6.0)
gnr2 = graphene_nanoribbon(8, 4, type='zigzag', saturated=True, C_H=1.09,
C_C=1.44, vacuum=5)
#view(gnr1)
view(gnr2)
write('gnr2.espresso-in', gnr2)

For your reference, i am also attaching the xyz and xsf file. Kindly help
me in this regards.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
MMM University of Technology, Gorakhpur (U.P)
India-273010.
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