buglet with smear and uks

[Matt W]

Thanks.

On Thursday, February 6, 2014 12:32:03 PM UTC, Matthias Krack wrote:
>
> Hi Matt,
>
> many thanks for pointing this out. The issue should be fixed now.
>
> Best,
>
> Matthias
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140207/d092a280/attachment.htm>