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Hi,
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<div class="">I don’t quite understand if there is a bug or not in EXX w/ bands. </div>
<div class="">I’ve scaled down the problem to this one (which runs on my laptop):</div>
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<div class="">Can you please try and run it with:</div>
<div class="">nproc 4 nbgrp 2</div>
<div class="">nproc 4 nbgrp 1</div>
<div class="">nproc 2 nbgrp 2</div>
<div class="">nproc 2 nbgrp 1</div>
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<div class="">with nbnd = 4 or 5. </div>
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<div class="">Sometimes I get a CRASH, sometimes not. </div>
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<div class="">PP files available at : <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/upf/" class="">http://www.quantum-simulation.org/potentials/sg15_oncv/upf/</a></div>
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<div class="">Thanks!</div>
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<div class="">Best, </div>
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<div class="">Marco</div>
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<div class="">Institute for Molecular Engineering</div>
<div class="">University of Chicago & Argonne National Lab. </div>
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<div class="">=====</div>
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<div class="">&CONTROL<br class="">
calculation='scf'<br class="">
restart_mode='from_scratch'<br class="">
prefix='CH4'<br class="">
pseudo_dir='./'<br class="">
outdir='./'<br class="">
disk_io='low'<br class="">
wf_collect=.TRUE.<br class="">
verbosity='high'<br class="">
/<br class="">
&SYSTEM<br class="">
ibrav = 1,<br class="">
celldm(1) = 15<br class="">
nat = 5<br class="">
ntyp = 2<br class="">
ecutwfc = 30<br class="">
input_dft = 'PBE0'<br class="">
nbnd=5<br class="">
/<br class="">
&electrons<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
C 12.011 C_ONCV_PBE-1.0.upf<br class="">
H 1.008 H_ONCV_PBE-1.0.upf<br class="">
ATOMIC_POSITIONS angstrom<br class="">
C 2.5 2.5 2.5<br class="">
H 3.1276 1.8725 3.1276<br class="">
H 1.8724 3.1276 3.1276<br class="">
H 1.8724 1.8724 1.8724<br class="">
H 3.1276 3.1276 1.8724</div>
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