DOS

[hameed1987]

Dear All,
To calculate DOS (tspin_3) input file in the Abinit tutorials, there is a variable called spinat which relates to spin, I have read its description, for 2 atoms it is clear (spin up and spin down), but in my case it is five atoms per unit cell and it is Perovskite solar cell, this is not explained in the description. I used many ways, but it gives errors,, all the errors are due to this variable.

Please be helpful with me if any one of you have an answer to this question

Regards

[ebousquet]

Dear Hamid,
The spinat variable contains x, y, z value of magnetic moment for each atom. For collinear case only z component will be read such that for 5 atoms example you should have something like that:

0.0 .0.0 magnetic-moment(atom 1)
0.0 .0.0 magnetic-moment(atom 2)
0.0 .0.0 magnetic-moment(atom 3)
0.0 .0.0 magnetic-moment(atom 4)
0.0 .0.0 magnetic-moment(atom 5)

where magnetic-moment(atom X) is the initial magnetic moment value you want to give to atom X (in Bohr magneton).
For example it can be, if only the first atom is magnetic:

0.0 .0.0 5.0
0.0 .0.0 0.0
0.0 .0.0 0.0
0.0 .0.0 0.0
0.0 .0.0 0.0

Best wishes,
Eric

[hameed1987]

Dear Eric

Thank you