DOS of magnetic materials

Message

xffan · #1 Post by **xffan** » Tue Mar 27, 2007 8:43 am

Dear all

DOSCAR deposit the DOS of the atoms. In DOSCAR, For lm- and site-projected DOS, one set of data is written for each ion. each set of data holds NDOS lines with
energy s-DOS(up) s-DOS(down) P-DOS(up) P-DOS(down) d-DOS(up) d-DOS (down). The number of d-DOS bands for magnetic materials is 5. In DOSCAR, there should be 10 lines data for d-DOS. the question I want to ask is what is the order of the 10 lines data ?
should the order of data be the sequence?
dxy (up),dxy(down), dyz(up),dyz(down), d(z^2-r^2)(up),d(z^2-r^2)(down),dxz(up) ,dxz(down),d(x^2-y^2)(up), d(x^2-y^2)(down)

thanks!

#2 Post by **admin** » Tue Mar 27, 2007 12:10 pm

mbtvasp · #3 Post by **mbtvasp** » Mon Jul 04, 2011 8:56 pm

For LDA+U OUTCAR's occupancies and eigenvectors,
Are the eigenvectors using the basis psi_-2, psi_-1, etc.
or the basis d_xy, d_yz, etc?

<span class='smallblacktext'>[ Edited Thu Jul 21 2011, 03:26AM ]</span>