[Pw_forum] Charge Density of Each State

[Layla Martin-Samos]

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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