[CP2K-user] def2 basis set

[Jorge Olivares]

Dear CP2K developers,
I have been performing Geometry Optimizations and Single Point calculations 
using CP2K for a while. So far I have been using the MOLOPT basis sets(SZV) 
for testing and production run(TZVP,TZV2P), nevertheless, recently the 
website https://www.basissetexchange.org added the possibility to export 
the basis sets available in a CP2K format. I would like to use the 
Karlsruhe basis sets (def2-), so I downloaded the files and created the 
basis set file for the elements in my system: Hydrogen, Nitrogen, Carbon 
and Terbium. When performing Single point calculations, the program 
calculates 1 SCF iteration and gives the following error:

*******************************************************************************
 *   ___                                                                    
                              *
 *  /   \                                                                  
                                  *
 * [ABORT]                                                                  
                          *
 *  \___/                KS energy is an abnormal value (NaN/Inf).          
    *
 *    |                                                                    
                                   *
 *  O/|                                                                    
                                 *
 * /| |                                                                    
                                   *
 * / \                                                    
 qs_ks_methods.F:841               *
 *******************************************************************************

The input file woth which I am performing my simulations works fine for any 
other basis sets in the data folder of CP2K. DO you have any suggestions of 
what could be the problem and how to make the def2 basis set to work?
I adjoint the input and output files of the simulation.

Best,
Jorge 

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