At the moment you have to do it via xcrysden.
In WIEN2k_13 there will be a simple command which creates the required
xsf file on the fly.
On 06/10/2013 03:08 PM, Oleg Rubel wrote:
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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