Dear wien2k users and developers, Thank you Uday sir, Pieper sir for your reply. It is so helpful for me. Thanking you
On Wed, Nov 13, 2013 at 3:35 PM, pieper <pie...@ifp.tuwien.ac.at> wrote: > Dear Swetha Gummula, > > 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. > > 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. > > 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 ...). > > > Am 12.11.2013 17:21, schrieb Shwetha Gummula: > >> Dear wien2k users and developers, >> >> I am working on Heusler >> alloys, i am trying to create the supercell then dope with some >> element. I created 2x2x2 supercell, then it is lowering the symmetry >> and changing the space group (giving the lattice type P, B..). Is it >> possible to be in that spacegroup and create supercell??. >> >> When we will create the supercell it changes the symmetry, so my >> doubt is how to compare the original structure with the supercell >> structure where the spacegroup is different. >> Thanking you >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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