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.cant...@spin.cnr.it> wrote: > > On 11 Jul 2017, at 09:06, Uttam Paliwal <uttam...@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@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.cant...@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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -
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