[QE-users] some query about density of states

[Poonam Kaushik]

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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