[CP2K-user] [CP2K:20953] constrained DFT with vc-relax

[Elham M.Goliaei]

Dear CP2K community and developers,

I am currently performing some constrained DFT calculations using CP2K. 
While the GEO_OPT with constrained DFT runs without any issues, I 
encountered an error stating "Grids incompatible" after two SCF cycles when 
attempting a CELL_OPT with the same constraints.

Does anyone have any insights into what might be causing this issue?

Thank you in advance for your assistance!


---------------------------------- CDFT 
--------------------------------------



 SCF WAVEFUNCTION OPTIMIZATION


  Step     Update method      Time    Convergence         Total energy    
Change

  
------------------------------------------------------------------------------


 *******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/                           Grids incompatible                     
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                                    
pw/pw_methods.F:1022 *

 *******************************************************************************



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


           15 pw_integral_ab

           14 cdft_constraint_integrate


Best,

Elham

   

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