[Pw_forum] projected band structure and Fermi surface calculation

[Peng Chen]

Dear Bonfa',

Thank you for providing the code, it is really helpful. I think the codes "
 if nspin > 1 : ..." need to be changed for the noncollinear case. In this
case, nspin=4, but there is no spin component part in the xml file.




On Tue, Apr 1, 2014 at 3:22 PM, Pietro Bonfa' <pietro.bonfa at fis.unipr.it>wrote:

> Dear Dr. Peng Chen,
>
> I made a very simple python script that parses projwfc.x xml output (a
> file that is called atomic_proj.xml in the outdir directory) and writes
> atomic orbital contributions to the eigenfunction at each kpoint (and
> eigenvalues too).
> I uploaded it here: https://gitorious.org/qe-stuff/aopbs/
>
> You can use it to produce the kind of figures attached (Fe orbitals in
> simple cubic Fe).
> I used this script just for debugging purposes and never for data
> analysis. Please check if it gives reliable outputs before using it.
>
> To get the figure attached you need to run a band structure calculation
> and then use the projwfc.x postprocessing tool.
> My script is very badly documented but it should easy to understand.
>
> If you find errors please let me know.
>
> Best regards,
> Pietro Bonfa'
>
>
>
> On 03/31/2014 09:43 PM, Peng Chen wrote:
> > Dear QE users,
> >
> > Is it possible to project band structure onto atoms like projected DOS?
> > Eg. for the slab calculation, I am interested in how much the first
> > layer atoms contributes to the surface band. For the heretostructure 1
> > monolayer A+substrate B, I am wondering how much A atoms contribute to
> > the interface band structure. I tried k-resolved DOS, but the result
> > image is too fuzzy to identify the bands. Any suggestions are greatly
> > appreciated!
> >
> > Another problem is related to Fermi surface calculation. Can I calculate
> > Fermi surface for a slab? I followed example08, but always get error:
> >      Error in routine irrek_nc (1):
> >      Internal problem with k points
> > I think the only difference is that bulk is used in example08.
> >
> >
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> >
>
>
> --
> Pietro Bonfa' - PhD student
> Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
> Viale delle Scienze 7A
> 43124 Parma - Italy
>
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