[Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[Oleg Rubel]

Dear Alpa,

I looked up at the README file for noloco code and quickly scanned 
trough the paper. It seems that the code is geared towards calculation 
of a vdW contribution to the total energy.

The documentation says that you need *.xsf 3D electron density file as 
an input. According to the post 
(http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html) 
there is a way to save precalculated el. density via XCRYSDEN.

This way you can probably make noloco work for Wien2k. However, will you 
be able to get forces? Probably not. This way you are limited to 
studying of structures with known geometry. Also, the charge density 
integration is performed in real space. It is interesting how the result 
is sensitive to the mesh?

In any case it is an interesting attempt.

Best regards
Oleg

On 10/06/2013 4:58 AM, alpa dashora wrote:
> Dear Wien2k users,
>
> I wish to incorporate vdW forces in WIEN2k calculation. I have read the
> following paper "Computer Physics Communications
> <http://www.sciencedirect.com/science/journal/00104655>, Volume 182,
> Issue 8 <http://www.sciencedirect.com/science/journal/00104655/182/8>,
> August 2011, Pages 1657–1662".
>
> In this paper authors have mentioned that this code can be used with the
> WIEN2k code. I have downloaded the noloco code. I didn't found any
> detail regarding the use of this code with WIEN2k. Can any body please
> suggest me how to use this code with Wien2k?
> and at which state of WIEN2k calculation vdW faces will be incorporated.
>
> Thanks in advance.
>
> With regards,
>
> --
> Alpa Dashora
>
>
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-- 
Oleg Rubel
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/