electron density cube file after DFTB

Hanning Chen chenh... at gmail.com
Thu Apr 16 01:50:47 UTC 2009


Dear CP2K users,
  Does anyone know how to print out electron density in Cube format after a
DFTB calculation?  I specified the output option in my input file as
follows:


  &PRINT
     &TOT_DENSITY_CUBE ON
     &END TOT_DENSITY_CUBE
  &END PRINT

but after the wavefunction optimization was successfully completed, the
electron density file was not generated. I tried the same calculation with
regular DFT, and the density file did appear at the same folder as the cp2k
executable.

Or, is there anyway to extract electron density info from cp2k restart
files?

Thanks.

Hanning Chen
Department of Chemistry
Northwestern University
Evanston, IL 60208
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