[CP2K-user] Problem with printing total electron density

Tobias B tobias.binni... at gmx.de
Tue Oct 9 12:33:47 CEST 2018


Hello,

I have a problem with printing the total electron density in GAPW 
computations. 
In order to get the total electron density I use

     &PRINT
       &E_DENSITY_CUBE
         TOTAL_DENSITY T
       &END E_DENSITY_CUBE
     &END PRINT

in the DFT section along with

     &QS
       EPS_DEFAULT     1.0E-12
       METHOD  GAPW
     &END QS

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?

Best regards,
Tobias


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