[Pw_forum] hybrid functional
"Valentina Dellacà C.R.F. S.C.p.A."
valentina.dellaca at tirocinanti.crf.it
Tue Apr 9 10:05:51 CEST 2013
Hi,
I am a Quantum Espresso beginner user, and I am simulating the Ta2O5
structure, with the employment of the hybrid functional PBE0. I have
some questions :
- if I choose a k-point grid not in automatic, how should I pick the
nqx1,2,3? Is there a rule?
- when one wishes to have informations (ex. plot) about the density of
states from the scf run, how should I proceed?
Thank you,
regards
Valentina
>
> --
--
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/de7bd859/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/jpeg
Size: 19579 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/de7bd859/attachment.jpe>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: firma 2013.jpg
Type: image/jpeg
Size: 19579 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130409/de7bd859/attachment.jpg>
More information about the users
mailing list