[CP2K-user] mulliken charge print Possible matches for unknown subsection
fa...@gmail.com
fabia... at gmail.com
Wed Dec 2 07:51:04 UTC 2020
Dear Young,
You have to move the your lines to the correct place in the input file. As
"subsection MULLIKEN in section %__ROOT__%FORCE_EVAL%DFT%PRINT score: 84"
states, the Mulliken section is a subsection of FORCE_EVAL%DFT%PRINT, i.e.
&FORCE_EVAL
...
&DFT
...
&PRINT
&MULLIKEN
...
&END MULLIKEN
&END PRINT
&END DFT
&END FORCE_EVAL
Cheers,
Fabian
On Wednesday, 2 December 2020 at 08:46:29 UTC+1 y... at gmail.com wrote:
> Hello,
>
> I'd like to print mulliken charges by using cp2k 7.1 and adding the
> following commands in the PRINT section.
>
> &MULLIKEN ON
> FILENAME ./mulliken.dat
> #PRINT_ALL
> &EACH
> MD 1
> &END EACH
> &END MULLIKEN
>
> However, if I run the job, the following error appears.
>
> Possible matches for unknown subsection
> MULLIKEN
> subsection MULLIKEN in section %__ROOT__%FORCE_EVAL%DFT%PRINT score: 84
> enum MULLIKEN in section %__ROOT__%FORCE_EVAL%DFT for keyword
> PLUS_U_METHOD score: 74
> enum MULLIKEN in section %__ROOT__%FORCE_EVAL%DFT%PRINT%HIRSHFELD for
> keyword REFERENCE_CHARGE score: 74
> enum MULLIKEN_CHARGES in section %__ROOT__%FORCE_EVAL%DFT for keyword
> PLUS_U_METHOD score: 8
> subsection MULLIKEN_RESTRAINT in section %__ROOT__%FORCE_EVAL%DFT%QS
> score: 8
>
> Would you let me know what's wrong with it and how I can solve it?
>
>
> Thank you for your answers in advance.
>
> Best regards,
> Young
>
>
>
> *
>
>
>
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