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Hi, I'm running electric field perturbation calculations of the type I've done many times before--general chain of calculations looks like

1) GS, saving WFK

2) DDK, rfdir 1 1 1, reading WFK from 1), saving 1WF..

3) rfelfd 3, rfdir 1 1 1, reading WFK from 1) and 1WF from 2

Usually this works but now for one strained cell I get a crash at the the point in 3) where the SCF cycle is converged and the system is reading in the DDK wavefunctions; the error message is

--- !BUG
src_file: dfpt_nstwf.F90
src_line: 250
mpi_rank: 0
message: |
For isppol = 1, ikpt = 1 and idir = 1
the number of plane waves in the ddk file is equal to 7285
while it should be 7360
...

I understand what this means, and could find it in the code, but I don't understand quite how it could happen or what to do about it. (I do have ecutsm set to a non-zero value, is that a problem? It hasn't been before...)

thanks for any help,

Joe

follow-up--

ngfft is being set differently in the runs of the response function calculation--

GS: ngfft 45 45 60
DDK: ngfft 45 45 60
RFELFD: ngfft 48 45 60

quite odd because the cell is primitive orthorhombic in all 3 cases (of course).

I am now running with ngfft set in the input file to 45 45 60 ("manu militari" in the parlance of Matthieu Verstraete).

more follow up: manually setting ngfft doesn't help, code still fails in the same way.

Hi Joe!

love it when you cite me...

Do you understand why the fft grid changes (ecutsm or different set of k points or k+q points?) I suspect internally somewhere it is still using a different grid. Anything fishy in your system (non collinear magnetism, parallelism...) - do you have a minimal input file that crashes and runs in a few minutes?

cheers