Yambo Post Processing (ypp): Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
Line 37: | Line 37: | ||
* SOC: | * SOC: | ||
''' -soc ''' → Perturbative SOC mapping | |||
== References == | == References == |
Revision as of 08:52, 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 → Plot exciton spin -e a → Write exciton coefficients amplitudes -e w → Plot excitonic wave-function for fixed hole position, see How to analyze excitons -e i → Interpolate excitonic dispersion, requires BSE for all q-points, see How to analyze excitons -dipoles exc → Print excitonic dipoles, see How to analyze excitons -dipoles ip → Print Kohn-Sham dipole matrix elements -freehole → Plot excitonic wave-function with free hole position -avehole → Plot excitonic wave-function with average hole/electron wavefunction, see How to analyze excitons
- SOC:
-soc → Perturbative SOC mapping
References
- ↑ Warren E. Pickett, Henry Krakauer, and Philip B. Allen PRB 38 p2721 (1988)