[Wannier] 𝛤-point calculation
Sumanta Bhandary
bhandary at ifp.tuwien.ac.at
Fri Oct 28 16:13:17 CEST 2016
Dear Wannier90 Developers and Users,
I am trying to calculate WFs for a molecule. It crashes already at pre-processing saying :
'kmesh_get: something wrong, found too many nearest neighbours’
I have attached the .win file for your convenience.
Could you please point where am I going wrong ?
Regards,
Sumanta Bhandary,
TU Wien
P.S. With a very similar .win file it has no problem for Benzene molecule.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fep1.win
Type: application/octet-stream
Size: 3169 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20161028/7fe75cd9/attachment.obj>
More information about the Wannier
mailing list