[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

[Gabriele Sclauzero]

I can't see any problem with your procedure... just try it and see if 
what you get makes sense.

Best regards,

Gabriele


> Dear Sclauzero  Gabriele,
>                                      thank you very much for your 
> suggestion. If I may I'd like to ask another question:
> If my structure is already optimized and I want to see the effect of 
> electric field on the band gap then are the following steps correct?
> 1. start with the optimized structure and relax it under the electric 
> field (using tefield)
> 2. use the relax structure to do scf, nscf and dos.
>
>              Thanks in advance.
> Rajdeep Banerjee
> (Ph. D. student)
> JNCASR, Bangalore,
> India
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-- 
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140430/9416baa1/attachment.html>