[Wien] LSDA+U on Yb compounds

Zsolt Rak rakzsolt at msu.edu
Wed Jul 26 16:35:09 CEST 2006


Dear Wien2k users,

I am performing LSDA+U calculations on a series of Yb compounds in which the 
valence of Yb is close to 3+. I was expecting to get a splitting between the 
occupied and unoccupied 4f states, but my DOS only shows the occupied 
4f-states located well below the Fermi level, without any empty 4f-states.
I'm doing the following:

runsp_lapw  -cc 0.001;
runsp_lapw -so -cc 0.001;
runsp_lapw -so -orb -cc 0.001.

for DOS I do:
x lapw1 -orb -up/dn
x lapwso -up -orb
x lapw2 -qtl -so -up/dn.


It also seems that with LSDA+U there is no difference between -up and -dn 
states. (and I'm not using runsp_c_lapw).
Is there any wien2k user who was able to observe the empty 4f states of Yb, 
located at or above Fermi level?

Thanks,
Zsolt Rak



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