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Dear Alpa Dashora,<br>
<br>
The present question appears to be out of the scope of the
wien-list. <br>
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. <br>
<br>
My strategy would be to use an external program such as Endeavour
(crystalimpact). Based on the cif file of 2H-MoS2, I will: <br>
1/ Open the cif file in endeavour<br>
2/ transform the structure in P1 symmetry. <br>
3/ remove one layer. <br>
4/ add a vaccum region (20 angstrom)<br>
5/ search the new symmetry<br>
6/ save in cif format<br>
7/ open it in WIEN2k --> cif2struct to generate the struct file.
<br>
<br>
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. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
Le 07/10/2012 09:30, alpa dashora a écrit :
<blockquote
cite="mid:CABnoqaMNvLnPGf8nzyJh8XvqKzc64wbsBMDAf4g9zZ77AJfamA@mail.gmail.com"
type="cite">Dear Wien2k Users,
<div><br>
</div>
<div>I wish to generate structure file of 1H-MoS2 (honeycomb
structure). Can anybody help me, how to generate this 2D
structure in Wien2k? </div>
<div>What will be the space group and atomic positions?<br
clear="all">
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>With kind regards,</div>
-- <br>
Alpa Dashora<br>
</div>
<br>
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