[CP2K-user] [CP2K:16890] Print PDOS syntax in AIMD

[Krack Matthias (PSI)]

Hi Matt

Try to add the line below in the &PDOS section

&PDOS
COMMON_ITERATION_LEVELS 0
NLUMO 1000
…
&END PDOS

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Matt D <ucecmtd at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 26 April 2022 at 15:17
To: "cp2k at googlegroups.com" <cp2k 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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