<div dir="ltr">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 </div>