[Wien] Regarding supercell

[Fecher, Gerhard]

Just to remind you, what you are doing is not doping but substitution of atoms

I don't know what you like to change by hand, just accept the new structure found by sgroup during initialisation, sgroup will adjust and set the multiplicities automatically
check the different structure files and see that it is correct.

N.B. I hope you changed Z and not just the names of the atoms.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul Islam [riyajul80 at gmail.com]
Gesendet: Mittwoch, 6. Juni 2018 06:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding supercell

With doping I am getting different new and old multiplicity. So should I also change the multiplicity?

On 6 June 2018 at 03:34, Pablo de la Mora <delamora at unam.mx<mailto:delamora at unam.mx>> wrote:
Yes, with the doping you change the symmetry, so sgroup will rearrange the atoms of the cell and recover the 'remaining' symmetries

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