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 [[email protected]] im Auftrag von Riyajul Islam [[email protected]] 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 <[email protected]<mailto:[email protected]>> wrote: Yes, with the doping you change the symmetry, so sgroup will rearrange the atoms of the cell and recover the 'remaining' symmetries _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
