thanks for replay :my compound has one Mn atom with one position , i'm trying to split it to get tow atoms of Mn in unit cell but i cant because Mn has one position can i do for exemple : displace (at least one) atoms Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien <fabien.t...@tuwien.ac.at> a écrit : You need to construct a super cell which contains several Mn atoms (at least one for each orientation of the magnetic moment). Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the original cell after init_lapw. See for instance discussion here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4...@yahoo.fr> Sent: Thursday, July 23, 2020 5:25 PM To: A. Mailing List for WIEN2k Users Subject: [Wien] Mailing List Dear wien2k user's for antiferromagnetic calculation : i have to split the position of Mn atom to get 2 atoms in unit cell but in my case.struct the Mn atom has only one position so what i have to do ??? can i displace Mn atom ?? thanks in advance _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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