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
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