[Pw_forum] bands

[Uttam Paliwal]

kindly suggest that after pw run in 'bands' calculations what to do to
compute and plot the band structure.

On Tue, Jul 11, 2017 at 2:06 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

>
> 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
>
> --
>
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>
> 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
>
>
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