[CP2K-user] [CP2K:20485] Re: REFTRAJ EVAL NONE to generate the cube files

[Marcella Iannuzzi]

Hi MuS

How do you expect to get the electronic density cube file without 
calculating the electronic density?

Regards
Marcella

On Monday, July 22, 2024 at 4:35:10 PM UTC+2 captai... at gmail.com wrote:

> Dear All 
>
> I want to evaluate an electrostatic potential along an existing 
> trajectory, and in order to save computational time, I'm thinking of using 
> REFTRAJ, but only for generating the cube file without computing any other 
> properties such as energy, coord, forces, or velocity.  Here is the part of 
> the input file 
> ...
>  &GLOBAL
>       PRINT_LEVEL LOW
>       PROJECT_NAME "REFTRAJ"
>       RUN_TYPE MD
>  &END GLOBAL
>  &MOTION
>      &MD
>          ENSEMBLE REFTRAJ
>      &REFTRAJ
> *         EVAL NONE*
>          FIRST_SNAPSHOT 1
>          LAST_SNAPSHOT 2000
>          STRIDE 1
>          TRAJ_FILE_NAME 2000_frame.xyz
>       &END REFTRAJ
>     &END MD
> ...
>
> and here is the part on generating the cube file 
> ...
>       &PRINT
>        &E_DENSITY_CUBE  SILENT
>           STRIDE  1
>           &EACH
>                MD  100
>           &END EACH
>        &END E_DENSITY_CUBE
>        &TOT_DENSITY_CUBE  SILENT
>          STRIDE  1
>          &EACH
>            MD  100
>          &END EACH
>        &END TOT_DENSITY_CUBE
>        &V_HARTREE_CUBE  SILENT
>          STRIDE  1
>          &EACH
>            MD  100
>          &END EACH
>        &END V_HARTREE_CUBE
>      &END PRINT
> ...
>
> My question is, is it possible to obtain the density cube file using 
> REFTRAJ with EVAL NONE?  Thank you very much for the help and have a nice 
> day
>
> Best
> MuS
>

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