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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