[Wien] Stuck in LAPW2 after increasing the number of k-points

[jadhikari@clarku.edu]

Dear WIEN2k users,

The scf cycle converged well for 4 k-points in the IBZ and so did for 8
k-points for Potassium Calcium Niobate, sp gp 11. But when moving to the
next higher k-points in the IBZ, ie 15, it gets stuck in the LAPW2 step.
Also for 24 and 44 k-points it never goes past the LAPW2 step of the first
cycle.

The message is just "Error in LAPW2" and in scf files it says many
eigenvalues below  -9.0, the Emin choosen. In some of the calulations it
says to check the IN1 and KGEN files. I am unable to figure out what is to
be seen in these two files as I find no clue about the error. Is it about
the memory of the system for larger number of k-points? or about the
appropriate linearization of the energy? The calculations with 4 and 8
k-points showed ghost bands which could be solved , but this time it shows
no such QTL-B errors.

I would be very grateful for any insights into this problem.
Thanking you.
Subin