Dear Vasp team,
I tried to run LCALCEPS calculations with electric field on gpu (version 6.4.2/3) and noticed that shortly after the initial DFT calculation it becomes extremely slow and gpu usage drops to zero. Is this expected?
Dear Jonathan Schmidt,
I am sorry for the late reply.
I quickly checked the source code, and it seems that most routines used to determine the response to finite electric fields are indeed not yet ported to GPU. So it is to be expected that GPU load drops.
If you want to make sure that nothing else goes wrong, please post a minimal reproducible example according to our forum guidelines!
Cheers, Michael