buglet with smear and uks
Matt W
MattWa... at gmail.com
Wed Feb 5 16:25:32 UTC 2014
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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