[Pw_forum] gap from DOS and bandstructure

[Gabriele Sclauzero]

Mansoureh Pashangpour wrote:
> Dear 潘登
> yes you are right. I am using LSDA+U and sigma-GGA+U for FeO. But I 
> didn't set U_projection_type to 'file' . Do you think it might be root 
> of error? I want to test it.

Your additional piece of information doesn't help much in helping you. Anyway, why should 
you set U_projection to 'file' (unless you know exactly what you are doing)? Unless you 
want to use projectors other than the atomic wavefunctions (that you must first calculate 
  and put in a file) you must not set it to 'file'.


> ( I used starting_ns_eigenvalue in my inputs)
It would be more useful if your provide your full input files.

Cheers

GS


> I am look forward to hearing from you
> Pashangpour
>  
> On Thu, Jun 11, 2009 at 11:07 AM, 潘登 <panda.deng.pan at gmail.com 
> <mailto:panda.deng.pan at gmail.com>> wrote:
> 
>     Without detail no one can help you.
> 
>     2009/6/11 Mansoureh Pashangpour <mansourehp at gmail.com
>     <mailto:mansourehp at gmail.com>>
> 
>         Dear all
>          I have calculated DOS and Bandstructure  for a system.
>          I expect to find similar gap from two runs.
>         But they have 0.4 eV difference with each other. What is the
>         root of this differenc?
>         Thanks
>         Pashangpour
> 
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| Gabriele Sclauzero, PhD Student                  |
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