[CP2K:4719] dbcsr error when applying periodic efield

David Stelter base... at gmail.com
Fri Oct 25 22:03:09 CEST 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?

Thanks,
David

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
>>>
>>
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