[Pw_forum] projected band structure and Fermi surface calculation

[Pietro Bonfa']

Dear Dr. Peng Chen,

you are right, thanks. I will change to code according to your
suggestion as soon as I can.

Best regards,
Pietro Bonfa'

On 04/02/2014 07:41 PM, Peng Chen wrote:
> 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
> <mailto: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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> 
> 
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-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy