*** 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

[Ly Li]

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

[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

[Ly Li]

Dear Marcella,

Thanks for your nice reply.

Have a nice day! 

Best wishes,

Lang

Marcella Iannuzzi <marci...@gmail.com> 于2022年2月7日周一 11:10写道：

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