[Wien] Mailing List

[djamel slamnia]

 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.tran at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4009 at 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 at 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  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200723/2ba80c34/attachment.html>