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

Wien mailing list

Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email:
WWW:      WIEN2k:
Wien mailing list

Reply via email to