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

[Peter Blaha]

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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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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