> 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
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