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].

[2] [3]

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.


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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