[Pw_forum] Shifting Fermi energy for Fermi surface calculations

[Nicki Frank Hinsche]

Dear Paolo,

plotting the fermi surface for the shifted energy would be the last  
stage...

> On Dec 21, 2009, at 15:04 , Nicki Frank Hinsche wrote:
>
>> I just want to know whether and how it is possible to shift the Fermi
>> energy before constructing the Fermi surface?!
>
> In order to plot it, or in order to do something else?
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

Dear Haruhiko,

I've tried this out but the the fermi surface was 'invisible' as I  
would have expected for the non shifted Fermi energy right in the gap.  
But I'll try on this again...

thanks a lot on both of you

Nicki

> Hi Nicki.
>
> I think you can do it with manipulating input file " input_FS "  
> which is
> read in running "bands_FS.x", after scf and nscf calculation, as below
> strategy.
>
> #-- input_FS---
> nband_min  nband_max
>   EF  <----- YOU change this value
> title
> .....
> .....
> #----------------
>
> and you run
>
> bands_FS.x < Bands_SP.out ,
>
> then you can see the information about Fermi-surface and modified the
> Fermi level you input.
>
>
> Best Regards
> Haruhiko Dekura
-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institut für Physik - Theoretische Physik,
Martin-Luther-Universität Halle-Wittenberg,
Von-Seckendorff-Platz 1, Raum 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
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