[CP2K:2742] units in GENPOT section

Juerg Hutter hut... at pci.uzh.ch
Wed Jun 2 17:39:31 CEST 2010


Hi

have a look at

CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL

for the Grimme vdW corrections.

regards

Juerg

----------------------------------------------------------
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 Wed, 2 Jun 2010, Noam Bernstein wrote:

> Hi all - I'm trying to set up a DFT calculation with vdW corrections,
> i n the form of a non-bonded potential.  I've been looking at the
> example in tests/QS/regtest-dft-vdw-corr, where I found the
> following section.
>
>        &GENPOT
>          ATOMS        C  C
>          RCUT [angstrom]        14.9
>          RMIN [angstrom]        0.2
>          RMAX [angstrom]        15.0
>          VARIABLES    R
>          PARAMETERS   CSIX      RZERO    D
>          VALUES      -216.9850 6.57936 2.9688
>          FUNCTION    (CSIX/(R**6))*((1.0 - EXP(-1.0*D*((R/RZERO)**7)))**4)
>        &END
>
> I think I understand what it's doing, and the functional form is consistent
> with what's in, for example, Williams and Malhotra (Chem Phys v 327).
> However, I haven't been able to figure out what are the units.  The
> PARAMETERS must implicit have units (CSIX must be in units of
> energy*length^6, e.g.), but the documentation says that PARAMETERS are
> in cp2k_internal units, and I couldn't find those defined on the units page of
> the documentation.  Is my guess that  they're Hartree and Bohr correct?
>
>         thanks,
>         Noam
>
> P.S. Is there another good source of parameters that I should know about,
> in addition to that Williams and Malhotra paper?
>
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