meanwhile I was able to calculate some bandstructure plots using JDFTx producing good results. But now I wanted to take it a step farther.
I wanted to calculate the complex refractive index or look for minima in the band gap along the calculated k-path.
For that purpose I kindly wanted to ask whether there is a way to save the output data of the band claculation or the DOS-calculation. I had a table or a matrix in mind which would look like this:
kpoint(x-value) | kpoint(y-value) | kpoint(z-value) | eigenvalue of band 1 | eingenvalue of band 2 | ...
The script binaryToText was shown in the metals tutorial and I thought that would help me here, but I can't figure out what the matrix is showning me (e.g. in binaryToText TotalE.eigenvals).
Is this in general possible or is this a wrong point of view?
Thank you for your answer.
with best regards,
Lennart
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
If you want to view the band eigenvalues along the kpoint path, use:
binaryToText bandstruct.eigenvals <nBands>
This will print the various band eigenvalues in columns, with kpoints along the rows. You can then add in the corresponding kpoints (in reciprocal lattice coordinates) from the kpoints file you used for the band structure calculation. For example, you coul dextract th ethree relevant colums using:
Dear Shankar,
meanwhile I was able to calculate some bandstructure plots using JDFTx producing good results. But now I wanted to take it a step farther.
I wanted to calculate the complex refractive index or look for minima in the band gap along the calculated k-path.
For that purpose I kindly wanted to ask whether there is a way to save the output data of the band claculation or the DOS-calculation. I had a table or a matrix in mind which would look like this:
kpoint(x-value) | kpoint(y-value) | kpoint(z-value) | eigenvalue of band 1 | eingenvalue of band 2 | ...
The script binaryToText was shown in the metals tutorial and I thought that would help me here, but I can't figure out what the matrix is showning me (e.g. in binaryToText TotalE.eigenvals).
Is this in general possible or is this a wrong point of view?
Thank you for your answer.
with best regards,
Lennart
Hi Lennart,
If you want to view the band eigenvalues along the kpoint path, use:
binaryToText bandstruct.eigenvals <nBands>
This will print the various band eigenvalues in columns, with kpoints along the rows. You can then add in the corresponding kpoints (in reciprocal lattice coordinates) from the kpoints file you used for the band structure calculation. For example, you coul dextract th ethree relevant colums using:
awk '$1=="kpoint" {print $2,$3,$4}' bandstruct.kpoints
Best,
Shankar
Hey Shankar,
thank you that worked very well. Thanks for answering all my questions with such patience :).
Best,
Lennart