[QE-users] some query about desnity of states

[Andrii Shyichuk]

Dear Poonam, 

Starting magnetization does not mean the system will converge to the
state you want.
Consider using constrained magnetization. 
Did you check the magnetizations in the .out file, after the SCF steps?
If the values there are not what you expect - the DOS will also seem
strange. 
Note that the reported magnetization values correspond to the
non-overlaping spheres centered at atoms, meaning that you would not see
+-1 there (for 1 unpaired electron per atom), but more like 0.1-0.3
(depends on bond lengths). 
Your absolute magnetization, however, should be roughly equal to the
number of unpaired electrons you expect. 

Also, consider using PBEsol, this paper explains why:
https://link.aps.org/doi/10.1103/PhysRevLett.100.136406

Good luck!
Andrii Shyichuk, University of Wrocław. 

W dniu 2020-10-31 00:20, Poonam Kaushik napisał: 

> Dear Expert, 
> I am performing spin polarised calculations for one system having 24 atoms with 3 types. Two of them are spin polarised and one is not. 
> During the projected dos calculations I got different dos for each atom, what I am expecting for the same type of atoms i should get the same dos data. I am not able to understand,  the result that I am getting is correct or something wrong I am doing 
> I am attaching here the input file and arrangement of atoms.
> 
> https://drive.google.com/drive/u/0/folders/1NPl38rKa2OHwWl-MZ7QnMSQf4xYy77eZ 
> 
> I'll be very thankful for any suggestions. 
> 
> Thanks & Regards, 
> Poonam Sharma 
> 
> ------------------------------------------------------------------------------------------------- 
> Poonam Sharma 
> Research Scholar  
> Department of Physics 
> Indian Institute of Technology Bombay 
> 
> Mumbai - 400076 India. 
> 
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