Dear Xevier,<div><br></div><div>Thank you very much for you quick reply. I will try according to your suggestions.</div><div><br></div><div>With kind regards,<br><br><div class="gmail_quote">On Sun, Oct 7, 2012 at 1:47 PM, Rocquefelte <span dir="ltr"><<a href="mailto:xavier.rocquefelte@cnrs-imn.fr" target="_blank">xavier.rocquefelte@cnrs-imn.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
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 type="cite"><div><div class="h5">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>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Alpa Dashora<br>
</div>