[CP2K-user] [CP2K:16889] Print PDOS syntax in AIMD

[Matt D]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/92548e49-13b5-405c-b1b2-39fde163ec53n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220426/5acfc169/attachment-0001.htm>