The better way is to follow the example I mentioned and, possibly, look for Quantum-ESPRESSO tutorials on the web.
The main steps for band structure plotting are: i) pw.x with calculation=‘scf’, to obtain the ground state charge density and total energy K_POINTS card contains a suitable grid for sampling the Brillouin zone, for example 4x4x4 ii) pw.x with either calculation=‘nscf’ or calculation=‘bands’, where the K_POINTS card contains a list of k points along a selected path in the Brillouin zone see here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html> to understand how to set the K_POINTS card iii) bands.x input file set according to the needed variables specified here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html> iv) plotband.x, run interactively, requiring the file specified with the variable “filband” of the previous run After this run you obtain a data file, that can be plotted with any available program suitable for making plots Giovanni > On 11 Jul 2017, at 11:58, Uttam Paliwal <[email protected]> wrote: > > 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 > <[email protected] <mailto:[email protected]>> wrote: > >> On 11 Jul 2017, at 09:06, Uttam Paliwal <[email protected] >> <mailto:[email protected]>> 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 >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <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: [email protected] <mailto:[email protected]> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > <http://www.researcherid.com/rid/A-1951-2009> > Web page: http://people.fisica.unina.it/~cantele > <http://people.fisica.unina.it/~cantele> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > - > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] 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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