charge density with hybrid functional

[bari... at gmail.com]

Thank you

Baribefe

On Mar 19, 3:04 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> 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