[Pw_forum] bands

[Giovanni Cantele]

> On 11 Jul 2017, at 09:06, Uttam Paliwal <uttamphy at gmail.com> wrote:
> 
> Respected members
> I want to compute band structure for silicon. Is it necessary to run "nscf" calculation or i can directly do by running "bands" after scf run
> 
> -- 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



Please include your affiliation in future messages. 

You need to run again pw.x with either calculation=‘bands’ or calculation=‘nscf’ to reidiagonalize the Hamiltonian along a specified
path in the Brillouin zone. Follow Examples/PW/example01
example01:
    This example shows how to use pw.x to calculate the total energy
    and the band structure of four simple systems: Si, Al, Cu, Ni.

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170711/d48c1922/attachment.html>