Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation

fquesada feliped... at gmail.com
Wed Jul 19 12:39:07 CEST 2017


Dear Marcella,
thank you for the advice! I tried running the calculation now with a larger 
basis set and the problem was resolved. However, I got another error 
associated with the subsection "KPOINTS". I copy below the error message 
that I get when trying to perform the calculation:
______________________________________________________________________________________
 *************************************************************************
 *** 11:33:19 ERRORL2 in kpoint_transitional processor 0  :: err=-1000 ***
 *** UNIMPLEMENTED, Method not implemented for k-points                ***
 *************************************************************************


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

            6 qs_rho_update_rho
            5 scf_env_initial_rho_setup
            4 init_scf_run
            3 qs_energies_scf
            2 qs_forces
            1 CP2K
______________________________________________________________________________________

I would very much appreciate your help on this issue (and sorry for the 
many questions).
Best,
Felipe

On Wednesday, July 19, 2017 at 11:25:10 AM UTC+1, Marcella Iannuzzi wrote:
>
> Hi,
>
> using k-points is for sure necessary with such a small CELL, however the 
> problem with the BASIS SET is not solved.
> As Matt pointed out, you need a BASIS SET with more functions, a SZV-GTH 
> is not large enough.
> Regards
> Marcella
>
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