[CP2K-user] [CP2K:16552] Re: *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented *** *** for k-point calculations!! *** *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related *** *** output not impleme

[Marcella Iannuzzi]

Dear Lang Li,

As the reported message states, certain features as the Print out of MO 
cubes files and the localisation of the MO are not available when you do 
calculations with k-points. 
These are anyway only warnings, and do not affect the results of the 
electronic structure calculation.
Just remove the input sections related to these features to avoid receiving 
these warnings.

    &PRINT

      &MO_CUBES

 .........

      &END MO_CUBES

   &END PRINT

Regards
Marcella

On Monday, February 7, 2022 at 3:35:57 AM UTC+1 lilan... at gmail.com wrote:

> Dear SIr/Madam,
>
> Thanks for your attention in advance.
> I plan to do cell_optimazation of Pt(111) bulk. But in my output, it 
> reported: 
>
>  *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented ***
>
>  *** for k-point calculations!!                                         ***
>
>
>  *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related ***
>
>  *** output not implemented for k-point calculations!                ***
>
>
> Please find the attached files below.
> I will pleasure If you can give me any advice.
>
> Best wishes,
>
> Lang Li
>

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