Yambo Post Processing (ypp): Difference between revisions

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  '''-s d'''  → Plot electron density
  '''-s d'''  → Plot electron density
  '''-s m'''  → Plot electron magnetization
  '''-s m'''  → Plot electron magnetization
  '''-s b'''  → Interpolate electronic bands using the approach of ref. <ref>Warren E. Pickett, Henry Krakauer, and Philip B. Allen  [https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.2721 PRB 38 p2721 (1988)]</ref>, adding  '''-V qp''' includes the quasi-particle correction
  '''-s b'''  → Interpolate electronic bands using the approach of Ref.<ref>Warren E. Pickett, Henry Krakauer, and Philip B. Allen  [https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.2721 PRB 38 p2721 (1988)]</ref>, adding  '''-V qp''' includes the quasi-particle correction
  '''-s c'''  → Plot the current density


-exciton         (-e) <string>   :Excitonic properties (more with -h exciton)
)  
  '''-e s''' → Sort exciton according to their energy and dipole, see [https://www.yambo-code.org/wiki/index.php?title=How_to_analyse_excitons How to analyze excitons]
   '''-e sp''' → ExSort exciton according to their energy and dipole
  -dipoles              <string>  :Dipole properties (more with -h dipoles)
  -dipoles              <string>  :Dipole properties (more with -h dipoles)
  -freehole                        :Free hole position in the excitonic plot
  -freehole                        :Free hole position in the excitonic plot

Revision as of 08:38, 2 April 2022

YPP is a post-processing tool included in the Yambo distribution.
In this tutorial we present a non-exhaustive list of the things that can be calculated with this tool.


  • Brillouin Zone:
-k p → write the k-point list in different format
-k q →    write the q-point list in different format
-k s →    generate shifted k-points grid
-k h →    write the highest symmetry points in the BZ
-k r →    generate random k-points in the BZ
-k e →    generate regular k-points grids 
-map →    map a fine grid of k-points on the coarse one, see Double-grid in Yambo
  • Convertions:
-y  →     Remove symmetries not consistent with an external perturbation, see Real Time propagation with Yambo and Linear response in real-time
-qpdb g →  generate-modify quasi-particle(QP) database
-qpdb m →  merge quasi-particle(QP) databases
-qpdb e →  expand quasi-particle(QP) database in the full Brillouin zone(BZ)
  • Plots:
-b → Select the momentum of the exciton you want to analize (default = 1)
-s w  → Plot electron wave-functions
-s d  → Plot electron density
-s m  → Plot electron magnetization
-s b  → Interpolate electronic bands using the approach of Ref.[1], adding  -V qp includes the quasi-particle correction
 -s c  → Plot the current density

)

 -e s  → Sort exciton according to their energy and dipole, see How to analyze excitons
 -e sp → ExSort exciton according to their energy and dipole
-dipoles              <string>   :Dipole properties (more with -h dipoles)
-freehole                        :Free hole position in the excitonic plot
-avehole                         :Average hole/electron wavefunction
  • SOC:
-soc             (-w)            :Perturbative SOC mapping

References

  1. Warren E. Pickett, Henry Krakauer, and Philip B. Allen PRB 38 p2721 (1988)