Dear VASP Team,
Thanks again to the tutors and all of you for the wonderful workshop in Rennes. I talked to the tutors about my requests and was advised to post them here:
1) I'd appreciate solving the issue with vaspwave.h5 that I've already posted here: https://www.vasp.at/forum/viewtopic.php?p=31640
2) KPOINTS line mode: the number of k-points for every segment of k-path is identical. This leads to non-uniform sampling of path segments of different lengths. It would be useful to: provide a list of numbers (one number for each segment, like in QE), or provide a number for the shortest segment (like in Abinit), or do it via KSPACING.
3) Write NBANDS, NKPTS and ENCUT (when it's not specified in INCAR and taken from POTCAR) to vaspout.h5
3) Write WAVEDERF and BSEFATBANDS to HDF5 files
4) Add an option to manually select bands processed by LOPTICS. Currently the derivatives are evaluated for all the NBANDS bands (Bloch states) -> NBANDSxNBANDS matrix. In my projects I'm calculating the orbital angular momentum for a selected band, which is a summation involving wavefunction derivatives between this band and all other bands. Usually I need a lot of bands (>1000) to converge it, and sometimes it's unfeasible. It would be so useful if I could 'tell' VASP only to treat a few selected bands (few columns of NxN matrix).
5) Connected to 4: The number of bands in WAVEDER is not equal to NBANDS, but to NPAR. Further, the number of CPUs must be equal to NPAR. When I need a lot of bands, I happen to hit the limit of machines. I'd appreciate if LOPTICS worked with NPAR < NBANDS.
Best wishes and thanks again,
Tomasz