[CP2K:7715] BSSE Calculation while using two copper types

[S Ling]

Hi Chris,

You need to add "ELEMENT Cu" in both &KIND Cu1_ghost and &KIND Cu2_ghost
subsections.

SL


On 5 May 2016 at 11:36, Chris Campbell <chris... at gmail.com> wrote:

> Hello,
>
> I have been running CP2K GEO_OPT for HKUST-1 and HKUST-1 with 2x Ethylene
> molecules, the functional being used is M06-L.
>
> I have determined the energy of interaction but now want to determine the
> BSSE. The issue is that I have been unable to run the BSSE simulation for
> two copper types as previously used for the optimisation
> (HKUST1_M06L_full_opt.inp).
>
> Initially, I tried to run the BSSE simulation with both copper types as
> shown in the file HKUST1_M06L_Two_Copper_Types.inp, this failed as the
> error indicated this was a fault with my labelling CU1 & CU2:
>
> Element <Cu1> provided for KIND <Cu1> which cannot be mapped with any
> standard element label. Please correct your input file!topology_util.F line
> 1316
>
> When I removed the Copper types and just had Copper instead, the
> simulation ran until the 'cholesky error' occurred.
>
> I attempted to resolve this as highlighted in previous question within the
> forum by adding:
>          CHOLESKY OFF
>          EPS_EIGVAL  0.000001
> and
>       EPS_DEFAULT 1.e-14
>       MAP_CONSISTENT
> as shown in the file HKUST1_M06L_BSSE.inp without success, the 'cholesky
> error' occurred again.
>
> Any advice on how to resolve this issue would be greatly appreciated, also
> if I have missed any required information apologies and I would be happy to
> include it.
>
> Kindest Regards,
> Chris
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160505/d7ab321e/attachment.htm>