[Wien] Reg: Supercell calculation

[Shwetha Gummula]

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 <pieper at 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
>>
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