[Pw_forum] "charge is wrong"

[Francesca Costanzo]

Thank you to everybody for your accurate answers.
I am trying some of your suggestions.
best regards,
 		Francesca

On Wed, 23 Apr 2008, Paolo Giannozzi wrote:

> Eyvaz Isaev wrote:
>
>> As you can see you got charge deficieny, meaning that
>> bands number is not sufficient. You did not specify
>> any occupations keyword, so your system is considered
>> as insulator (or semiconducting) for which only
>> nbnd=(number of valence electros divided by 2) is
>> used. It might be that during relaxation process your
>> system turns to be metallic for which one should use
>> more bands number.
>> So, try nbnd=490/2 + 10= 255 (in &system)
>
> this might be a good suggestion, and one that is valid in
> any case: having a few more bands and a small broadening
> is a a good insurance against nasty phenomena such as bad
> or no convergence.
>
> However:  I run the same job (using gamma instead of 0,0,0
> so that it runs faster) with the current development version:
> it seems to work. So it might also be a problem with the
> previous version of the parallel subspace diagonalization.
>
> Paolo
>

-- 
Francesca Costanzo, Ph.D.
Dipartimento di Chimica Fisica ed Inorganica
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