[Pw_forum] projected band structure and Fermi surface calculation

Pietro Bonfa' pietro.bonfa at fis.unipr.it
Tue Apr 1 22:22:21 CEST 2014

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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