[Wien] changed space group of doped supercell

[Ashwani Kumar]

Thanks Dr. Blaha,
                   One more doubt. Doping in 333SC in present work resulted
break in multiplicity of a doped site from single site (m=4) in undoped SC
to two sites (each with m=2) in doped SC. I was expecting same EFGs at two
sites (assuming same local chemical environment) as they are generated due
to break in multiplicity of single site (should have same chemical
environment). But obtained different EFGs. Please enlighten me.

                   Should i replace one out of the two sites by original
atom so that only one doped site remains in the system. Can calculation be
performed without mentioning space group.

Thanking you,
A. Kumar

On Thu, Jul 27, 2023 at 2:28 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> 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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