[Q-e-developers] possible problem of EXX w/ bgrp>1?

[Marco Govoni]

Hi,

I don’t quite understand if there is a bug or not in EXX w/ bands.
I’ve scaled down the problem to this one (which runs on my laptop):

Can you please try and run it with:
nproc 4 nbgrp 2
nproc 4 nbgrp 1
nproc 2 nbgrp 2
nproc 2 nbgrp 1

with nbnd = 4 or 5.

Sometimes I get a CRASH, sometimes not.

PP files available at : http://www.quantum-simulation.org/potentials/sg15_oncv/upf/

Thanks!

Best,

Marco

Institute for Molecular Engineering
University of Chicago & Argonne National Lab.

=====


&CONTROL
calculation='scf'
restart_mode='from_scratch'
prefix='CH4'
pseudo_dir='./'
outdir='./'
disk_io='low'
wf_collect=.TRUE.
verbosity='high'
/
&SYSTEM
ibrav = 1,
celldm(1) = 15
nat = 5
ntyp = 2
ecutwfc = 30
input_dft = 'PBE0'
nbnd=5
/
&electrons
/
ATOMIC_SPECIES
C 12.011 C_ONCV_PBE-1.0.upf
H 1.008 H_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS angstrom
C 2.5 2.5 2.5
H 3.1276 1.8725 3.1276
H 1.8724 3.1276 3.1276
H 1.8724 1.8724 1.8724
H 3.1276 3.1276 1.8724

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