[CP2K:4719] dbcsr error when applying periodic efield

Matt W MattWa... at gmail.com
Fri Oct 25 18:28:30 UTC 2013


sorry to change tack a bit, but,

have you tried using EXTERNAL_POTENTIAL instead of  periodic_efield? That 
should either work with ROKS/ or be fairly straightforward to get working 
if there is a bug (he says with very little knowledge of ROKS). Using 
periodic_efield for your trying-to-be-non-periodic DFT calc within the QMMM 
is slightly perverse somehow, unless I'm missing something.


On Friday, October 25, 2013 7:12:07 PM UTC+1, David Stelter wrote:
> Hi Flo,
> What sort of workaround do you have in mind? What time frame would this be 
> on? Any help and time you could donate to us would be great!
> Thanks,
> David
> On Thursday, October 24, 2013 9:13:38 AM UTC-4, Florian Schiffmann wrote:
>> Hi David,
>> the error is not due to a dbcsr error. I checked the code and it is a 
>> problem in the way ROKS is handled, I might be able to do a work around but 
>> I can't guarantee that the result will be meaningful as I am not an expert 
>> in the ROKS stuff.
>> Flo
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