[CP2K-user] [CP2K:16554] 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

[Ly Li]

Dear Marcella,

Thanks for your nice reply.
Have a nice day!

Best wishes,
Lang

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

> 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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