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 Z?rich, 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://pwscf.org/pipermail/pw_forum/attachments/20140430/9416baa1/attachment.html
