How to convert eigenvalues obtained from VASP output to eigns.npy and KPOINTS file to kpoints.npy?

Open Rizwan130 opened this issue 11 months ago • 3 comments

Hello, could you please explain how to convert eigenvalues obtained from VASP to eigns.npy? Additionally, how can I convert k-points to kpoints.npy? I've written Python scripts for these conversions, but they're not working as expected. Thank you!

Mar 06 '25 02:03 Rizwan130

Hello, could you please explain how to convert eigenvalues obtained from VASP to eigns.npy? Additionally, how can I convert k-points to kpoints.npy? I've written Python scripts for these conversions, but they're not working as expected. Thank you!

Hi, you can read it with numpy and write it with numpy's io API.

https://numpy.org/doc/2.1/reference/generated/numpy.save.html

Mar 07 '25 03:03 floatingCatty

Thanks a lot. Can you please provide an example, if possible. ?

Mar 07 '25 07:03 Rizwan130

@Rizwan130 now we update the dftio to support parse the vasp output into deeptb data format. please have a look at the new documents.

May 08 '25 02:05 QG-phy