[CP2K-user] Problem with printing total electron density
tobias.binni... at gmx.de
Tue Oct 9 10:33:47 UTC 2018
I have a problem with printing the total electron density in GAPW
In order to get the total electron density I use
in the DFT section along with
Now, even if I set all atom types to GPW with "GPW_TYPE TRUE" in all KIND
sections, the printed *-TOTAL_ELECTRON_DENSITY-1_0.cube file contains very
different density values than the *-ELECTRON_DENSITY-1_0.cube file printed
for "TOTAL_DENSITY F".
I would expect both densities to be equal, because all atoms are specified
as "GPW_TYPE TRUE" in both cases.
Does anybody have an answer or experience a similar problem?
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