[CP2K:4719] dbcsr error when applying periodic efield

David Stelter base... at gmail.com
Fri Oct 25 20:03:09 UTC 2013

Hi Matt,

We have looked into EXTERNAL_POTENTIAL, some guidance on the section would 
be appreciated! I've read on these forums that people have put an efield 
value as a parameter in this section. How is this section treated? I want 
to apply an efield, but shouldn't I be putting in a potential multiplied by 
some distance of the periodic box?


On Friday, October 25, 2013 2:28:30 PM UTC-4, Matt W wrote:
> Hi,
> 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.
> Matt
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131025/b3624bf3/attachment.htm>

More information about the CP2K-user mailing list