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

[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

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[Matt D]

Hi Matthias,

Thanks, I'll give it a go!

Much appreciated :)

Best wishes,

Matt