buglet with smear and uks

Matthias Krack matthia... at psi.ch
Thu Feb 6 12:32:03 UTC 2014

Hi Matt,

many thanks for pointing this out. The issue should be fixed now.



On Wednesday, February 5, 2014 5:25:32 PM UTC+1, Matt W wrote:
> Hi,
> I've bumped into a minor bug with the smearing code using UKS that 
> manifests itself when the smearing temperature is set very low.
> Taking $CP2K_ROOT/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp
> it triggers if the temperature is dropped (to 30 K for instance).
> Somehow the homo variable is not getting set correctly in this case, and 
> dbcsr crashes when trying to build the density matrix.
> Cheers,
> Matt
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