Dear Andrii, I checked the total magnetization after each scf steps in the .out file, and it is coming 0.0, as expected since the arrangement is antiferromagnetic. After observing again I found, out of 6 atoms of Fe1 [3d64s2], corresponding to d stated I have 3 different sets of pdos. More clearly, atom 1 showing the same pdos as 11, also atoms 2-12, and 3-10, so in this way, I have three different sets. Similarly in Fe2 configuration atoms 9-5, 8-4,7-6, here also I have three different sets. Corresponding to s states all the 12 atoms showing the same pdos. In the S case also I am observing this kind of similarity. I am attaching here my scf.out file. https://drive.google.com/drive/u/0/folders/1NPl38rKa2OHwWl-MZ7QnMSQf4xYy77eZ I am not sure whatever I am getting that is correct or something wrong I am doing. I tried with LDA already, giving the same results, I'll try with PBEsol also. I am very thankful for your suggestions. Thanks and regards, Poonam Sharma.
------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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