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
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