[Wannier] Error in routine pw2wannier90 (64):
shashi bhusan mishra
mshashi125 at gmail.com
Mon Dec 18 20:12:16 CET 2017
Dear Wannier experts,
I am trying to do wannier calculation using wannier 90 interfaced
with QE PWSCF. As a first step I tried to a wannier calculation for a CO2
molecule. After nscf and wannier90.x calculation, while running
pw2wannier90.x, i got message
"*Error in routine pw2wannier90 (64): Wrong
number of k-points" *
I am new to the wannier calculation,I searched in the forum for solution
but unable to resolve the issue. However, with only gamma point the
calculation runs fine.In other cases it shows error. Please see the
attached input files.
Thanks and Regards,
Shashi Bhusan Mishra
Research Scholar,
Dept.
o
f Physics,
Room No- HSB209A
IIT Madras-36
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.nscf
Type: application/octet-stream
Size: 2727 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.nscf.out
Type: application/octet-stream
Size: 8710 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.pw2wan
Type: application/octet-stream
Size: 159 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.pw2wan.out
Type: application/octet-stream
Size: 2292 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.scf
Type: application/octet-stream
Size: 538 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.scf.out
Type: application/octet-stream
Size: 11633 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0005.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.win
Type: application/octet-stream
Size: 2013 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: co2.wout
Type: application/octet-stream
Size: 15115 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20171219/a25e769e/attachment-0007.obj>
More information about the Wannier
mailing list