QS simulation from regtests hangs with no error message

lar... at lbl.gov lar... at lbl.gov
Fri Jul 31 22:54:15 UTC 2015


Dear all, 

I am trying to run a simulation using the xc functional B97M-V (which is 
available in the trunk version of libxc). I just took one of the regtest 
input files that was available in the 2.6.1. distribution of cp2k and that 
uses a meta-GGA from libxc and I just changed the name of the xc functional 
(the input file attached is water.inp). The simulation just hungs, it 
doesn't produce any errors so I am not sure what's wrong with it.

I have run simulations using the B97M-V before and they ran just fine (see 
the attached water-success.inp for example) so I was kind of surprise.

Any idea why the simulation gets stucked?

Thanks in advance!

Best,
Luis
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