[Pw_forum] Shifting Fermi energy for Fermi surface calculations

[dekura at cmp.sanken.osaka-u.ac.jp]

Dear Nicki

I think you want to change chemical potential in semiconductor and you
want to plot "iso-energy surface" ( not Fermi surface, of course) in order
to the study of impurity dope, is it correct?
If so, please try an example attached in this mail.

This example shows how to plot "iso-energy surface" in Diamond.

(1) you run fs.sh after modifying environmental variables in fs.sh.
(2) you can change the value of EF ( means chemical potential in our case
exactly)

I put also reference files, and please compare your result with mine after
the calculation.


Hoping this help you.


Best Regards
Haruhiko Dekura


>
> 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 fr Physik - Theoretische Physik,
> Martin-Luther-Universitt Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Raum 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525460
> -------------------------------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: example_Haru.tar.gz
Type: application/x-gzip
Size: 14343 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091224/5547df3e/attachment.bin>