BSSE Calculation while using two copper types

[Chris Campbell]

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
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