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
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