How to calculate 4f DOS ?

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shihongting · #1 Post by **shihongting** » Tue Apr 08, 2008 10:09 am

LORBIT = 11 or 12 can only display s p d - projected DOS,
how to calculate 4f projected DOS ?

Thanks !!!

#2 Post by **admin** » Tue Apr 08, 2008 10:56 am

if your calculation includes an element with f-valence electrons, the projected DOS automatically is extended to give the split f-DOS as well.

shihongting · #3 Post by **shihongting** » Tue Apr 08, 2008 11:52 am

[quote="admin"]if your calculation includes an element with f-valence electrons, the projected DOS automatically is extended to give the split f-DOS as well.
[/quote]

For Terbium, does the POTCAR include f electrons ?

nany · #4 Post by **nany** » Wed Oct 01, 2008 11:05 am

you can see in the potcar file, all the orbitals considered out of the core.open the potcar file,find the Terbium information potential,later you can read(VRHFIN),maybe in the third line, the orbitals that are considered of the shell.If one of those is f,in your doscar there is the contribution of the orbital.