units in GENPOT section
no... at bollweevil.gdbg.org
Wed Jun 2 17:23:39 CEST 2010
Hi all - I'm trying to set up a DFT calculation with vdW corrections,
in 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
ATOMS C C
RCUT [angstrom] 14.9
RMIN [angstrom] 0.2
RMAX [angstrom] 15.0
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)
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?
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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