[Wien] Fwd: Regarding DFT+U Results
Paresh Chandra Rout
pareshchandra at iiserb.ac.in
Thu Feb 25 06:30:53 CET 2016
Dear all,
I am facing a problem in GGA+U calculation as I am using it for the first
time in w2k . The GGA+U DOS results are seems strange . The results are
quite different from the PWSCF DOS while the GGA results are very similar
in both PWSCF and W2K calculation. I am not sure whether
I have done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160225/c8ebb4e7/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Bi2FeIrO6_GGA_Cal.inorb
Type: application/octet-stream
Size: 512 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160225/c8ebb4e7/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Bi2FeIrO6_GGA_Cal.outputorbup
Type: application/octet-stream
Size: 4955 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160225/c8ebb4e7/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Bi2FeIrO6_GGA_Cal.outputorbup
Type: application/octet-stream
Size: 4955 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160225/c8ebb4e7/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Bi2FeIrO6_GGA_Cal.indmc
Type: application/octet-stream
Size: 369 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160225/c8ebb4e7/attachment-0003.obj>
More information about the Wien
mailing list