<div dir="ltr"><div><div>Dear wien2k users and developers,<br></div> Thank you Uday sir, Pieper sir for your reply. It is so helpful for me. <br></div>Thanking you<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Wed, Nov 13, 2013 at 3:35 PM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Swetha Gummula,<br>
<br>
The physical properties of a material do not depend on wether or not you make use of symmetry properties when you calculate them. This is true also if you use Wien2k for your calculations - with the caveat that you should be careful to converge the scf to the same degree with respect to calculation parameters like RMT's and k-mesh.<br>
<br>
You might want to estimate the influence of symmetries on convergence. You know best which physical properties you are interested in: calculate them for your 'normal', undoped Heusler system, using the full symmetry. Then create your supercell where you split e.g. a symmetry equivalent Fe position into Fe1 and Fe2. This breaks some symmetries, meaning that Wien2k will not use them, but the material described by case.struct stays the same. Don't change the RMT's, you probably can reduce the number of k-points. When you calculate the physical properties the results should be the same.<br>
<br>
You are right, however, it is safer to compare only calculations which used the same symmetry. Use the splitting of Fe- or other positions to generate a supercell case.struct describing your undoped Heusler alloy using the lowest symmetry you have for your doped systems. Create a new case and copy the .struct from the reference case. Dope this by changing one Fe into whatever. Then do all calculations in the reference case and the doped one with equal parameters (RMT's, k-mesh ...).<br>
<br>
<br>
Am 12.11.2013 17:21, schrieb Shwetha Gummula:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear wien2k users and developers,<br>
<br>
I am working on Heusler<br>
alloys, i am trying to create the supercell then dope with some<br>
element. I created 2x2x2 supercell, then it is lowering the symmetry<br>
and changing the space group (giving the lattice type P, B..). Is it<br>
possible to be in that spacegroup and create supercell??.<br>
<br>
When we will create the supercell it changes the symmetry, so my<br>
doubt is how to compare the original structure with the supercell<br>
structure where the spacegroup is different.<br>
Thanking you<br>
<br></div></div><div class="im">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></blockquote><div class="HOEnZb"><div class="h5">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></div></blockquote></div><br></div>