[CP2K:4719] dbcsr error when applying periodic efield
base... at gmail.com
Fri Oct 25 22:03:09 CEST 2013
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:
> 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!
>> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user