[Wien] How to generate Honeycomb structure

[alpa dashora]

Dear Xevier,

Thank you very much for you quick reply. I will try according to your
suggestions.

With kind regards,

On Sun, Oct 7, 2012 at 1:47 PM, Rocquefelte
<xavier.rocquefelte at cnrs-imn.fr>wrote:

>  Dear Alpa Dashora,
>
> The present question appears to be out of the scope of the wien-list.
> However, I can simply say that a simple way to generate the 1H-MoS2
> structure is to start from the 2H-MoS2 structure and remove one layer in
> such a way to create a 2D structure.
>
> My strategy would be to use an external program such as Endeavour
> (crystalimpact). Based on the cif file of 2H-MoS2, I will:
> 1/ Open the cif file in endeavour
> 2/ transform the structure in P1 symmetry.
> 3/ remove one layer.
> 4/ add a vaccum region (20 angstrom)
> 5/ search the new symmetry
> 6/ save in cif format
> 7/ open it in WIEN2k --> cif2struct to generate the struct file.
>
> Another strategy is to use supercell program in WIEN2k. In this second
> case, you will also have the possibility to add a vaccum region. However,
> don't forget to remove one layer in such a way to transform 2H- in 1H-MoS2.
>
> Best Regards
>
> Xavier
>
>
> Le 07/10/2012 09:30, alpa dashora a écrit :
>
> Dear Wien2k Users,
>
>  I wish to generate structure file of 1H-MoS2 (honeycomb structure). Can
> anybody help me, how to generate this 2D structure in Wien2k?
> What will be the space group and atomic positions?
>
>  Thanks in advance.
>
>  With kind regards,
> --
> Alpa Dashora
>
>
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-- 
Alpa Dashora
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