If your case.struct file has one Mn atom corresponding to one
inequivalent atomic position that has multiple equivalent atomic
positions where you want to split the equivalent atomic positions into
inequivalent ones, then you need to use the "set at least for one
atom-name a special label" at [1].
There are different approaches that should work to split atoms: 1) Use
WIEN2k's StructGen, select appropriate general lattice and use split, 2)
Use WIEN2k's "x supercell", 3) Use WIEN2k's structeditor, or 4) Use
another crystal maker program compatible with WIEN2k (e.g. Crystal Maker
imports WIEN2k struct files and outputs cif according to their webpage
at [2], and WIEN2k's cif2struct can likely be used to convert back to a
struct file).
Some examples that might help are at [3-5].
If you are displacing Mn atomic position(s) such as to model a crystal
defect [6], then most likely you need to do the special labels above
first before doing that. For the space group that you have for your
supercell [7], the Mn atom you displace would need to have a free atomic
position and not a fixed one if you are doing atomic position
optimization [8,9]. Bilbao Crystallographic Server has tools such as
Wyckoff Positions [10] that might help you determine in your atomic
positions are free or fixed.
Displacing one Mn atom is not likely to give a realistic model for an
experimental sample that probably would have a lot of dislocated Mn
atoms. Bigger supercells would be needed for calculations (e.g., refer
to [11]).
[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
[2] http://crystalmaker.com/crystalmaker/index.html
[3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/faq/afm.html
[5] Exercise 4: Creation of supercells (slide 11)
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf
[6]
https://www.substech.com/dokuwiki/doku.php?id=imperfections_of_crystal_structure
[7]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20329.html
[8] Slide 39:
http://susi.theochem.tuwien.ac.at/events/ws2015/WIEN2k-Blaha-lectures.pdf
[9] http://www.wien2k.at/reg_user/faq/minimization.html
[10] https://www.cryst.ehu.es/cryst/get_wp.html
[11]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06099.html
On 7/23/2020 1:47 PM, djamel slamnia wrote:
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
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of djamel
slamnia <djamel4...@yahoo.fr <mailto: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
