[Pw_forum] Shifting Fermi energy for Fermi surface calculations

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

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

PH.D. student

Osaka University,
Mihogaoka 8-1, Ibaraki, Osaka 567-0047, Japan







> Hi there,
>
> I just want to know whether and how it is possible to shift the Fermi
> energy before constructing the Fermi surface?! See the following
> scenario:
>
> 1. making a scf calculation for a semiconductor - the Fermi energy
> will be in the energy gap (thats all right) and there will be (of
> course) no Fermi surface
> 2. I want to simulate doping for some tests, just by shifting the
> Fermi energy a bit into either valence or conduction band - there
> would be a fermi surface - this is what I want
>
> ...so,how can I shift the Fermi energy (manually) after a scf
> calculation to an energy quit near the original one and calculate the
> Fermi surface afterwards?
>
> ..thanks a lot
>
> Nicki
> -------------------------------------------------------------
> 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
> -------------------------------------------------------------
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