[Wien] changed space group of doped supercell

[Ashwani Kumar]

Thanks Dr. Marks for the clue.
checking on parameters.

Thanking you,
A. Kumar

On Thu, Jul 27, 2023 at 5:33 PM Laurence Marks <laurence.marks at gmail.com>
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 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 they are different is impossible for us to guess as we don't know what
> your structure is. If you have an oxide or insulator you can grep Bond in
> case.outputnn to look at the BVS, otherwise look in case.outputnn for the
> bond distances and angles. Their are many other post scf tools that will
> show you that they are different, for instance grep VCOUL, CTO and others.
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Jul 27, 2023, 07:50 Ashwani Kumar <ashwani.ism at gmail.com> wrote:
>
>> 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
>>> WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
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