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

S Ling lingsa... at gmail.com
Thu May 5 11:38:41 UTC 2016

Hi Chris,

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


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
> 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
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