[CP2K-user] mulliken charge print Possible matches for unknown subsection

[fa...@gmail.com]

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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