Dear palful:
When I try to plot the weight of exciton,I konw I could change the distance between the high kpoints.
However,I found that the interpolation function is defined in excitondb.py, and it is SKW interpolation. So how do I adjust the density of this interpolation? I see some parameters, but I am not sure which is the relevant explanation?
Looking forward to your reply!
Best wishes
Quxiao
How to change the interpolation of the data of the exciton
Moderators: palful, amolina, mbonacci
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How to change the interpolation of the data of the exciton
Quxiao in BIT,calculate the exciton
- amolina
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Re: How to change the interpolation of the data of the exciton
Dear Quxiao,
The path of kpoints for the interpolation is defined in this way (hexagonal lattice):
path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'],
[[ 0.5, 0.0, 0.0],'M'],
[[1./3.,1./3., 0.0],'K'],
[[ 0.0, 0.0, 0.0],'$\Gamma$']], [npoints,npoints,npoints)] )
The number of points in each segment (npoints) define the density of the interpolation. You can increase until getting the desired density.
The variable path enters in the "interpolate" function of the class YamboExcitonDB.
Best,
Alejandro.
The path of kpoints for the interpolation is defined in this way (hexagonal lattice):
path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'],
[[ 0.5, 0.0, 0.0],'M'],
[[1./3.,1./3., 0.0],'K'],
[[ 0.0, 0.0, 0.0],'$\Gamma$']], [npoints,npoints,npoints)] )
The number of points in each segment (npoints) define the density of the interpolation. You can increase until getting the desired density.
The variable path enters in the "interpolate" function of the class YamboExcitonDB.
Best,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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- Posts: 100
- Joined: Fri Mar 26, 2021 11:27 am
Re: How to change the interpolation of the data of the exciton
Dear amolina:
Thanks a lot,it is very useful!
Best wishes!
Quxiao
Thanks a lot,it is very useful!
Best wishes!
Quxiao
Quxiao in BIT,calculate the exciton