How to obtain ordered G-vectors corresponding to vaspwave.h5 wavefunction coefficients?
Posted: Thu Jun 11, 2026 10:58 am
I am trying to do some calculations using the wavefunction coefficients printed out in the vaspwave.h5 file.
It seems that (num_planewave long) list of the G vectors corresponding to the coefficients is not saved in the h5 file.
I can generate them myself, but I need to know what the ordering of the G vectors is for the coefficients.
Im assuming h is the outer loop, followed by k, then l, i.e.:
[000], [001], [002], ..., [00Nc], [010], [011], ... [0NbNc], [100], [101], ... [NaNbNc]?
Would be great if someone could confirm this or correct me!
Im running 6.5.0.