[Pw_forum] Charge Density of Each State

[Layla Martin-Samos]

If you want to print the LUMO, you need firts in the pw.x input ask for
calculating more bands,

supose you have SiH4 molecule, 8 electrons --> 4 occupied bands, lumo has
band index 5

you need to make pw.x calculation with nband = 5 (in system namelist)

then for pp.x calculation kband=5

and so you will get the LUMO

But realy, first read a text book on solid state physics.

best regards

Layla

2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>

> 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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