[CP2K:1916] charge density with hybrid functional

[Juerg Hutter]

Hi

The accounting of charges in the GAPW method is somewhat
difficult to grasp. As you can see from your output, the
total charge missmatch (10 electrons are expected) is
0.0000004277 electrons. Not that much.
In GAPW only part of the electrons are handled on the
r-space grid (-8.0116336378 in your case), the other
are accounted for using atomic grids.
If you want to understand the other values printed I
would advice you to have a look into the papers
printed at the end of the output.

best regards

Juerg Hutter


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 19 Mar 2009, bari... at gmail.com wrote:

>
> Hi Everyone
>
> I want to use b3lyp functional in CP2K so I am doing some test
> calculations using inputs in the Test directory.
>
> The CP2K compilation if from 2009-02-27.
>
> I observe something similar to a recent post here that charges are
> kind of missing. For the water example(H2O-hybrid-b3lyp.inp) in cp2k/
> tests/QS/regtest-hybrid (I have made a few changes with
> EPS_SCF,MAX_SCF,CUTOFF) ,  I get something like
>
>  *** SCF run converged in    10 steps ***
>
>  Total electronic density (r-space):         -8.0116336378
> 1.9883663622
>  Total core charge density (r-space):        10.0000000000
> 0.0000000000
>
>  Hard and soft densities (Lebedev):         -14.8101909961
> -12.8218250615
>  Total Rho_soft + Rho1_hard - Rho1_soft (r-space):
> -9.9999995723
>  Total charge density (r-space):
> 0.0000004277
>  Total Rho_soft + Rho0_soft (g-space):
> 0.0000003479
>
> What could be going wrong here ?
>
> Thanks
>
> Baribefe
>
> >
>