Hi! All
I'm trying to calculate the quantum conductance of quasi one dimension
structure with Wannier90 and PWscf.
But the one dimension band structure of suppercell is weird: bands with high
energy seem very "crowded".
I meet this problem when calculating Al nanowire and graphene nanoribbon. It
seems a computation error as
energy seems to be limitted in a small range.
I have raised the value of cutoff and distance between nanoribbons in
directions perpendicular to transport,
but results changed little.
My friend plots the bands of graphene nanoribbon with fplo, which can be a
reference I think.
The input files and bands are in attachment.
Thank you very much!
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/90abec39/attachment-0001.htm
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.in
Type: application/octet-stream
Size: 1333 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/90abec39/attachment-0004.obj
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.in
Type: application/octet-stream
Size: 1330 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/90abec39/attachment-0005.obj
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bands.jpg
Type: application/octet-stream
Size: 64088 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/90abec39/attachment-0006.obj
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bands_fplo.jpg
Type: application/octet-stream
Size: 35777 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/90abec39/attachment-0007.obj
