That's right. More precisely, when you use fixed occupations, by default pw.x selects nbnd=nelec/2. In this way you don't know the eigenvalues for the empty states above the gap, so the projwfc.x code cannot compute pdos for energies higher than the top of the valence band. You have to increase nbnd higher than half the number of (valence) electrons and repeat the pdos calculation.
HTH GS lan haiping wrote: > Hi, > You need specify the number of bands when you adopt 'fixed' scheme for > insulators. > > Hope it helps > Regards > > Hai-Ping > > On Thu, Sep 3, 2009 at 3:02 PM, dev sharma <decboy9 at gmail.com > <mailto:decboy9 at gmail.com>> 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 <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn > <mailto:hplan at pku.edu.cn> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
