[Wien] changed space group of doped supercell

[Peter Blaha]

That's perfectly ok.

You have to distinguish between a lattice (which describes the 
periodicity) and a spacegroup (which includes possible point symmetry 
operations like rotations,...)

If you put atoms randomly into a cubic box, the lattice is still cubic, 
but the spacegroup will be P1.

Am 7/27/23 um 09:26 schrieb Ashwani Kumar:
> Hello everyone,
>                  I am doing SCF calculation for impurity atom (single 
> atom) doped 3x3x3 supercell(SC) calculation. I knw that doping of 
> impurity atom in SC breaks its symmetry. To know the space group of 
> impurity atom doped SC, x sgroup was performed and new case.struct file 
> is obtained with determined space group.
> 
> Unit cell/undoped SC--> Space group (from xrd data): Pnma (No. 62), 
> Lattice type : orthorhombic.
> Impurity atom doped SC-->Space group (determined from "x sgroup"):  Pm 
> (No. 6), supercell lattice parameter: orthorhombic
> 
> I want to understand that "x sgroup" determined space group of doped SC 
> to be Pm (Space group No. 6) which belongs to the lattice of monoclinic 
> but lattice parameters of 333 SC is still orthorhombic. So, Case.struct 
> file contains orthorhomic lattice parameter of 333 SC but space group of 
> monoclinic lattice type determined from "x sgroup". Is this Ok or am i 
> doing wrong?.
> 
> 
> The doped site multiplicity (m) breaks from single site (m=4) in undoped 
> system to dual site (each with m=2) in doped system due to break in 
> symmetry. And the two sites have different electric fields (within +/- 
> 20%). Generation of two sites due to break in symmetry is understandable 
> but the two site have different Electric fields, i am not able to 
> understand.
> 
> Thanking you,
> A kumar
> 
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
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