How to calculate 4f DOS ?

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
shihongting

How to calculate 4f DOS ?

#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 !!!
Last edited by shihongting on Tue Apr 08, 2008 10:09 am, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

How to calculate 4f DOS ?

#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.
Last edited by admin on Tue Apr 08, 2008 10:56 am, edited 1 time in total.

shihongting

How to calculate 4f DOS ?

#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 ?
Last edited by shihongting on Tue Apr 08, 2008 11:52 am, edited 1 time in total.

nany

How to calculate 4f DOS ?

#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.
Last edited by nany on Wed Oct 01, 2008 11:05 am, edited 1 time in total.

Post Reply