[Wien] How to generate Honeycomb structure

[Rocquefelte]

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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