[QE-users] pp.x calculation very slow

[Lenz Fiedler]

(resent because something went wrong with the header line)

Hi users,

I am experiencing a problem with pp.x. I want to calculate the LDOS for a
16 Fe atom supercell using a 560 value energy grid and the 3D grid given by
the DFT calculation (100x100x100 grid points). I have performed the DFT
calculation by first doing a SCF calculation (8x8x8 k-points) and then a
non-SCF calculation (14x14x14 k-points) successfully. Now I am trying to
do:

mpirun -np 160 pp.x -in Fe.pp.ldos.in

but the calculation takes way longer than I anticipated. The entire DFT
calculation took less than a day, while for the LDOS, after about 12 hours,
only 20 tmp files had been written. Am I doing something wrong? Or is this
expected? At this rate, calculating the LDOS would take days, which is why
I am assuming I am doing something wrong.
Please find my output and input files here:

https://drive.google.com/drive/folders/1R-m5jlw1bcNxe3nBXjc4dms-IoMMp4Ir?usp=sharing
(the pp.out file is from a run where I investigated if a lower number of
CPUs helps, but that was slower, as expected.)

Kind regards
Lenz

PhD Student (HZDR / CASUS)
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