van der Waals interaction sin VASP 5.2

Message

jcconesa · #1 Post by **jcconesa** » Wed Apr 22, 2009 9:19 am

Hello,
In the recently distributed VASP 5.2 version I have seen a file named vdwforcefield.F that seems to compute the energy and gradient of a screened van der Waals interaction, similar to what is proposed by Grimme's papers. Is this reliable, and can be used? If so, how? The VASP guide contains no hint about it.
All the best,
J.C. Conesa

alex · #2 Post by **alex** » Wed Apr 22, 2009 11:31 am

Hi there,

check out the publications of Kerber and Sauer at the Humboldt-UniverstitÃ¤t zu Berlin:

http://www.chemie.hu-berlin.de/ag_sauer ... tions.html

They did Grimme's corrections for both molecules and solids as well as comparison with wavefunction based methods (e.g. MP2, molecules only). For "MP2 extrapolation" for solids check Tuma and Sauer ...

Cheers

alex

iciquser · #3 Post by **iciquser** » Thu Nov 19, 2009 11:03 am

We are interested to do calculations of DFT+VdW. I have seen in the forum a question of J.C. Conesa describing the existence of new module (vdwforcefield. F) that do this correction.
I have not found anything in the VASP guide of this correction.

How we do for use this correction of VASP 5.2?
We need use this tags, ISYM =3 and VDW_RADIUS?

Cheers,

G. Novell-Leruth

#4 Post by **admin** » Tue Dec 01, 2009 2:04 pm

the implementation of Grimme's method is currently tested in the group, it will be included in a future vasp.5.2 release as soon as the tests are finished