Re: [Wien] changed space group of doped supercell

Thanks Dr. Marks for the clue. checking on parameters. Thanking you, A. Kumar On Thu, Jul 27, 2023 at 5:33 PM Laurence Marks wrote: > If sgroup has given you two impurity atom sites, then their environment is > different as that is what sgroup (and other code such as nn) looks at. > Hence

Re: [Wien] changed space group of doped supercell

If sgroup has given you two impurity atom sites, then their environment is different as that is what sgroup (and other code such as nn) looks at. Hence their EFG is different. If their environment was truly the same then sgroup would have merged them to one, with perhaps a change in cell.. How

Re: [Wien] changed space group of doped supercell

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

Re: [Wien] changed space group of doped supercell

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.

[Wien] changed space group of doped supercell

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