[Pw_forum] About scf converge

[Eyvaz Isaev]

Hi,

Nevertheless, INPUT_PW contains all information you
need.

There was a reply in the forum concerning to this kind
of questions. You can search forum archive. 

There are main keywords you need (in &system section).

nbnd=N ! bands number 
occupations='smearing' ! broadening
smearing='m-p'         ! method 
degauss=0.01           ! broadening width

You can take more bands (N) compared to nbnd=Y in
scf.out file. States  with roughly N1>Nelec/2 (and
exactly with E>E_Fermi) are empty.

Please have a look at INPUT_PW file for more
information and read it carefully. 

Bests,
Eyvaz.


    
--- xywu <xywu at imr.ac.cn> wrote:
> 
> Hi, Dear All,
> 
>   In User's Guide, it's told   "adding a few empty
> bands and a broadening"  
> to solve the problem about
> converge.
> 
> I want to know how to add or broad. In INPUT_PW, i
> can not find words  
> about it.
> 
> Please give me some advice.
> 
> Thank you in advance!
> 
> xywu
> 
> xywu at imr.ac.cn
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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> 


		
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