[Pw_forum] projwfc.x crashes for large cases

[Martin Gmitra]

Dear QE users,

I would like to calculate partial charges for band structure using
projwfc.x. The sequence for a converged charge density is: pw.x (bands) and
projwfc.x.

I am facing crashing problem of projwfc.x in large case of 100 k-point in
the k-path. The projwfc.x ends just with the output:

Calling projwave_nc ....

and mpi error: ERROR: 0031-250  task 563: Killed

Is there a possibility to get more output information what causes the
crash? (Could it be memory issue?)

I am using the same parallel input options with pools (18 as there where 18
k-points in SCF calculations), ntg and ndiag as follows:

mpiexec -np $NCPU pw.x -npool 18 -ntg 4 -ndiag 32 -input pw-bands.in
mpiexec -np $NCPU projwfc.x -npool 18 -ntg 4 -ndiag 32 -input projwfc.in

Importantly, as a test, the same sequence, pw.x (bands) and projwfc.x works
fine just for 3 kpoints. There I had different parallel options: -npool 3
-ndiag 32

Few more details below. Many thanks in advance for any hint,
Martin Gmitra
Uni Regensburg, Germany


For the calculations I am using relativistic USPP with tefield and dipfield
=.true., input for projwfc.x:

&projwfc
    prefix = 'ppr',
    outdir = '/scratch/' ,
    lsym = .FALSE.,
    filproj = 'projwfc.dat'
 /
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