[CP2K-user] Calculating vibrational modes of a CO2 molecule

[Anantha Venkatraman]

Hello,

I have been running into trouble when I attempt to calculate the 
vibrational modes of an optimized CO2 molecule (PBE functional, DZVP basis 
set) in CP2K version 6.1 using the "VIBRATIONAL_ANALYSIS" keyword (error 
attached below). 

Why this is happening? I am unsure if this is because of the linearity or 
symmetry of the molecule, I have tried to change the symmetry but I still 
receive the same error (attached below) within 2 seconds of the calculation 
run. 

I have also attached the input and output files in this message. Any help 
will be appreciated. 

Thanks in advance.

Anantha

*Error obtained:*


 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                             CPASSERT failed                      
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                      
 motion/vibrational_analysis.F:696 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 build_D_matrix
            1 CP2K

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