[Wien] generating spinel structure

[Gavin Abo]

Short answer: WIEN2k cannot do calculations on structures containing 
atoms in the same position (i.e., having partial occupancy).  This has 
been mentioned before in the mailing list [1-3].

[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-May/002538.html
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00226.html

Long answer: Usually, the workaround is to use supercells and average 
the different configurations [2].  For your NiCo2O4 structure, I believe 
you need to create and use supercells (F lattice) similar to Co2MnO4 
(refer to [4]).  Of note, the normal spinel structure is specified using 
positions in the origin 2 setting [5].  So you likely have to specify 
the atomic positions that you use based on that setting for the spinel 
configurations that you use for your supercells.

[4] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html
[5] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html

On 2/14/2016 10:00 AM, javad nematollahi wrote:
> Dear wein2k users,
> We are facing a problem in generating the perfect NiCo2O4 spinel 
> structure bycif file, using cif2struct command. I attach the cif file. 
> As you would see in the attached file the positions of Co atoms are 
> the same as the positions of Ni atoms. Thus, WIEN2k stops with errors, 
> as the generated case.struct also contain Co and Ni atoms with the 
> same positions.
> Your assistance towards constructing the case.struct file for this 
> compound is truly appreciated.
>
> ​Best Regards.​
>
> -- 
> .................................
> ---------------------------------
> Javad Nematollahi
> PhD Student
> University of Isfahan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160214/80b371a7/attachment.html>