buglet with smear and uks

Matt W MattWa... at gmail.com
Wed Feb 5 16:25:32 UTC 2014


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.


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