[Wien] case.inhf

[ali ghafari]

Dear Prof. Tran
regarding your suggestion about ' nband' in case.inhf.
In the Bi2Sr2CaCu2O8 compound I would like to use B3LYP, while the occupation number is about 11 at the case.scf.
The question is that when I put any numbers less than 100 the error appears due to the less value of 'nband' and calculation is stoped.   
What is your advice?
 Wwith Best Regards
Ali




________________________________
 From: "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Thursday, September 20, 2012 1:40 PM
Subject: Re: [Wien] case.inhf
 
Search for :BAN in case.scf. The last column is the occupation number.

On Thu, 20 Sep 2012, ali ghafari wrote:

> Dear Prof. Tran
> Thank you very much for your replay.
> But  Could you please explain to me how can I find the number of partially occupied band in case.scf?
> I can not find any explanation in the UG.
> 
> Best Regards
> Ali
> 
> 
> 
> ________________________________
>  From: "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
> Sent: Wednesday, September 19, 2012 1:06 PM
> Subject: Re: [Wien] case.inhf
>  
> Why not, but I think that it is not really more simple than just looking
> at the number n_occ of (partially) occupied bands in case.scf and choosing
> nband = n_occ + a few more bands. But remember that nband in case.inhf is
> a parameter (similar to R*K_max) which has to be tested.
> 
> One last thing: the purpose of nband in case.in1 is not at all the same
> as nband in case.inhf.
> 
> F. Tran
> 
> On Wed, 19 Sep 2012, ali ghafari wrote:
> 
> > Dear Prof. Blaha
> > 
> > For hybrid functionals case.inhf is necessary as discussed in the UG on pages 49 and 97. But the value of "nband' at case.inhf is confusing. on the page 97 of UG has mentioned "  .... nband should be at least equal to the number of (partially) occupied bands plus one". While at the line 5 of case.in1 the value of nband is automatically determined ( UG page 102) by "   nband = ne ∗ 2.0 + 5 " which is number of eigenvalues. Can we consider inband of case.inhf is equals: (eigenvalues -5)/2+1 which is extracted from case.in1?
> >    
> > 
> > Best Regards
> > Ali
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