[CP2K-user] [CP2K:16894] Print PDOS syntax in AIMD

[Matt D]

Hi Matthias,

Thanks, I'll give it a go!

Much appreciated :)

Best wishes,
Matt

On Tuesday, 26 April 2022 at 15:36:02 UTC+1 Matthias Krack wrote:

> Hi Matt
>
>  
>
> Try to add the line below in the &PDOS section
>
>  
>
> &PDOS
>
> COMMON_ITERATION_LEVELS 0
>
> NLUMO 1000
>
> …
>
> &END PDOS
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Matt D <uce... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 26 April 2022 at 15:17
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16889] Print PDOS syntax in AIMD
>
>  
>
> Hi all, 
>
>  
>
> I'm running AIMD and use the following syntax to print the PDOS and 
> Hartree potentials/densities at every 500 MD steps:
>
> &FORCE_EVAL
>
> ...
>
> &DFT
>
> ...
>
> &PRINT
>
>       &PDOS  SILENT
>          NLUMO 1000
>          &EACH
>            MD  500
>          &END EACH
>        &END PDOS
>        &E_DENSITY_CUBE  SILENT
>          STRIDE  1
>          &EACH
>            MD  500
>          &END EACH
>        &END E_DENSITY_CUBE
>        &TOT_DENSITY_CUBE  SILENT
>          STRIDE  1
>          &EACH
>            MD  500
>          &END EACH
>        &END TOT_DENSITY_CUBE
>        &V_HARTREE_CUBE  SILENT
>          STRIDE  1
>          &EACH
>            MD  500
>          &END EACH
>        &END V_HARTREE_CUBE
>      &END PRINT
>
> ...
>
> &END DFT
>
> &END FORCE_EVAL
>
>  
>
> This prints the cube files correctly every 500 MD steps and generates a 
> new file each time appended by the step number. But for the PDOS, the files 
> are overwritten each time and I only end up with one set of PDOS files 
> after the whole MD run.
>
>  
>
> Does anybody know how I can modify the syntax such that a new PDOS file is 
> written each 500 steps, instead of overwriting the previous one?
>
>  
>
> Thanks,
>
> Matt
>
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