[CP2K-user] [CP2K:20907] LINRES calculations with smearing - nmo != homo

[Christopher]

Dear CP2K users,

I am attempting to compute the orbital shielding tensor for LiMnPO4. Fermi 
smearing is needed for SCF convergence, but the added molecular orbitals 
prevent the linres calculation from running. I get this error message (nmo 
is the number of molecular orbitals, homo the highest occupied molecular 
orbital).

 *******************************************************************************
 *   ___                                                                    
   
 *  /   \                                                                  
    
 * [ABORT]                                                                  
   
 *  \___/                               nmo != homo                        
    
 *    |                                                                    
    
 *  O/|                                                                    
    
 * /| |                                                                    
    
 * / \                                           
qs_linres_current_utils.F:653 
 *******************************************************************************

Is there a solution to this?

Best wishes,

Christopher

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