It is rather clear that by such large U values you will drive every
system into a localized state, and will never have the 4f states at Ef.
lstart has NOTHING to do with your final solution. It only provides a
starting density for the scf cycle.
Of course, by adapting your computational scheme one can get any state
you like. Eg. just use GGA alone (no U), or put a certain number of
f-electrons into the core,
On 06/11/2014 04:51 PM, Uday wrote:
Dear Prof. Blaha and Wien2k user,
I have been trying to calculate DOS of a Eu based mixed valence system
using GGA+U approximation. I have used U = 8eV, as a standard value for an
Eu ion.
Experimentally the compound is known as a mixed valence system with
valence of Eu = 2.5 (in between 2+ and 3+) but the DOS gives us a fully
occupied 4f state 2 eV below the Fermi level, just like a localized 4f
state of a Eu2+ ion. Where as, In a mixed valence state, the 4f state
should lie at the Fermi level. Do I need to change something in the input
file to get the desired result? Like changing the core and valence
configuration of Eu in lstart? I do this by change the encut of lstart,
however ,it alwalys say the charge
leak, so is there anyone can help me?
Any help will be appreciated.
Thanks and Regards,
Uday
Dept. of Physics
IIT Kanpur
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