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
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
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
If I understood your question correctly then here is a suggestion.
start with P, B or F according to it's symmetry and make each atom as
inequivalent atoms.
Suppose you have two Fe atoms in your supercell, present the two Fe as
inequivalent atoms by writing Fe 1, Fe 2. In that case it can not
Dear users,
I am doing the super-cell calculation for the first time.
Is it possible to create the super-cell of having the same space group
as the parent structure.
Suppose, I have the crystal structure of tetragonal symmetry.
When I am creating the super-cell of 2*1*1 or 2*2*1, it is
The space group depends on the cell. If you change the cell, you will
change the space group (except if the symmetry is very low).
In your case, I imagine that you can keep the tetragonal symmetry if you
create an adequate supercell (keeping the 4-fold axis symmetry), but the
space group will
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