Dear Gabriele
Many thanks for your answer. I replaced ngauss=-1 by ngauss=0 and now I don't see any negative value. Also, occupations = 'tetrahedra' and degauss=0.03 have been used for the nscf calculation. Truly Yours B. Koa Azad University (Saveh Branch) Iran > > > > Dear Koa (please specify your affiliation), > > > On 09/22/2010 11:01 PM, B. Koa wrote: > > > > Dear PWScf Users and Gabriele > > > > As I have read in the tutorial_magn.pdf which prepared by Paolo > > Giannozzi they are too close to each other but not exactly the same as > > each other and I don't understand the meaning of dosup and pdosup in > > the pdos_tot file well; but generally I know the definition of DOS and > > PDOS. > > So it should be easy for you to understand: dosup is the DOS for up-spin > states, while pdosup is the PDOS for up-spin states. Since you know the > definitions of DOS and PDOS, you must be able to understand why they are > not the same and why they can be almost equal in some energy range (the > agreement is usually better at lower energies). > > > > Also some values of dosup and pdosup in the pdos_tot file have > > negative sign ! (at higher energies ) but there are not such negative > > sign of dosup in the *.dos file. What do the negative values mean? > > Negative values in the PDOS (and in the DOS as well) may appear if you > have used a smearing function like the Methfessel-Paxton one. For > plotting the DOS it is usually more convenient to adopt the gaussian > smearing (ngauss=0), even if you used a different one in the scf/nscf > calculations. For computing DOS integrals, instead, you should use the > same. > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100924/4b1a9a0c/attachment.htm
