[Wien] changed space group of doped supercell

[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230727/087240d4/attachment.htm>