How to calculate ennergy band and DOS in non - spin polarized calculation?

[phuongvlpt]

Hi everybody

I think when I do non - spin polarized calculation, I have to use ICHARG = 11 to calculate band and DOS.

If I do non-collinear calculations and spin orbit coupling, I don't know how to calculate ennergy band and DOS .

Can I use ICHARG =11, when I calculate band and DOS?

I hope everybody help me.

Thank you very much.

phuongvlpt

[admin]

yes, if you have a CHGCAR file for the converged, non-collinear run

[taivansaikhan]

hi, I do non-magnetic calculation with spin orbit coupling. In my DOSCAR file there are 37 columns. first column is clearly Energy, what is the last 36 column (s, p, d orbilats) for non-magnetic material. Thanks in advance

[jlbettis]

I assume you are referring to a PDOS of a specific Metal ion.
36/4 = 9 orbitals: 1 s-orb, 3 p-orbs, 5 d-orbs.

Of course the first column is energy. You may only need the Total DOS for the s, p, or d-orbitals so you should erase the x-comp, y-comp and z-comp. Shown below are how the columns are separated.

Energy | s-orb Tot | x-component | y-component | z-component | px-orb ToT | x-component | y-component | z-component |.....