Dear sir, In my structure , number of electrons= 192.00 and in my calculations =bands, I have already given nbnd= 115, which is greater then nelect/2 i.e. 96 but for the band structure. I want to know that for PDOS whether , i have to give nbnd in scf /nscf file ??? Thanks in advance,
Dev Sharma On Thu, Sep 3, 2009 at 1:11 PM, Stefano de Gironcoli <degironc at sissa.it>wrote: > Have you calculated enough bands ? > You can use nbnd variable in system namelist in order to change the > default value. > Stefano de Gironcoli - SISSA and DEMOCRITOS > > dev sharma wrote: > > Hi 2 All, > > > > I have calculated the band structure of my system with occupancy > > =fixed as it is insulator. Then i tried to calculated LDOS and PDOS > > of the system using projwfc.x. But when i am plotting my total DOS > > i.e. the file "prefix.pdos_tot" , i am getting the DOS only > > corresponding to valance band. The conduction band peaks are missing. > > Means i am getting the > > # E (eV) dos(E) pdos(E) > > -15.000 0.916E-07 0.915E-07 > > / > > / > > 7.210 0.585E-04 0.582E-04 > > > > i.e. the energy range is Emin=-15 to Emax=7 ev, whereas my input file > > for projwfc is listed below, where i have given my Emax=15, > > &INPUTPP > > prefix='yvo', > > outdir='/home/physics/work/yvo/temp', > > ngauss=0, > > degauss=0.02, > > DeltaE=0.01, > > Emin=-15, > > Emax=15, > > / > > > > Please help. Thankful to all of you. > > > > Dev Sharma, > > University of delhi > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090903/48249f27/attachment.htm
