[Pw_forum] Charge Density of Each State

[Gulcin Tetiker]

Thanks a lot for the info. I got the idea. So does it mean that if i want to calculate LUMO do i have to add 1 to the HOMO so that the code can print the LUMO level?

On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos <lmartinsamos at gmail.com> wrote:

> Dear Gulcin, first you need to know of many electrons you have. Carbon, with only valence electrons means 4 electrons for each carbon (you have this information in the pseudopotential file). Then you have to count two electrons (spin up spin down) per band. If your system has 25 electrons then you have 12 bands with two electrons and one band with only 1 electron. You should read a text book on solid state physics such as Ashcroft and Mermin. 
> 
> For input pp.x, if you write kband = 10 , print in xsf format the "orbital" corresponding to this band. Supose you have a molecule like SiH4 -> 8 electrons -> 4 occupied bands. If you run pw.x wihtout nband = .... Then the code computes the energy and wave-functions only for the occupied bands (the 4 occupied bands). Then if you wirte in pp.x input kband=4 it will print the "orbital" called HOMO --> the "last" occupied wavefunction/electronic state.
> 
> best regards
> 
> Layla
> 
> 2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>
> Thank you. It solve the problem. Could you please tell me how did you get 17?
> 
> Sent from my iPhone
> 
> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote:
> 
> > Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:
> >
> >> Thanks Duy. I changed it to 25 but it still gives error.
> >
> > of course it does: your input produces 17 bands
> >
> > Paolo
> >
> >
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