the input file

Matthias matthia... at
Tue Apr 22 13:54:53 UTC 2008

Dear Yunfeng,

the all-electron calculation reported in the paper you are referring
to were performed with the first (stand-alone) implementation of
Quickstep just before Quickstep became a part of the CP2K project. The
Quickstep module within CP2K represents a from scratch re-
implementation of the GPW and GAPW method with the same program name.
Many things were changed/improved in turn of the new implementation
due to the experiences made with the first Quickstep version.
Therefore it is quasi impossible to reproduce exactly the numbers of
that paper with CP2K/Quickstep (beside the fact that the inputs are
not compatible). Moreover, the MD simulations presented in the paper
are rather a proof-of-concept than a benchmark simulation of all-
electron water. The runs for the same (or even larger) systems can be
performed now with CP2K/Quickstep much faster and even more


On Apr 15, 12:34 am, "LIANG Yunfeng" <liangy... at> wrote:
> Dear Matt,
> I would like to repeat the calculation for liquid water (with 32 molecules)
> with all-electron GAPW method, presented in PCCP 2(2000)2105. Could you
> please send me an input file for that?
> Some of my experiences show that cp2k works fine for  water system: the VDOS
> is fine as far as LDA (Pade) XC functional is used. However, when I use BLYP
> XC functional, the first peak is with much higher intensity(which is
> probably not true). I know the  GTH  PP may  be the cause.  However, GAPW
> with GTH plus BLYP doesn't reduce the intensity. In the meanwhile,  GAPW
> with full electron does reduce the intensity as you have shown in your
> paper. So I'm very interested in repeating your calculation, your help will
> certainly reduce my meaningless testing...
> Thanks
> Sincerely, Yunfeng

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