[Wien] How to estimate the value of Ueff using LDA + U

[Fecher, Gerhard]

For Gd you may use the value suggested by the template,
for other elements with partially filled 4f or 5f shells (rare earth and actinides) you may have to cross check with experimental values of the measured 4f/5f photoelectron spectra 
(vary U to see that the f binding energy corresponds to the experiment, you may need to use spin-orbit interaction),
or use on the Wien2k webpage the section "registered users"; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak 
    that explains how to do it.

.. or you may read the papers of many authors including me for critical reviews (too many to name them here, just use google scholar or web of science to search)

For Heusler compounds consisting only of transition and main group metals it does not make sense to use LDA+U (there is only one exception).
 
Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User [wien2k.user at gmail.com]
Gesendet: Montag, 20. März 2017 10:35
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to estimate the value of Ueff using LDA + U

Dear Wien2k users,

How to estimate the value of Ueff using LDA + U a heusler compound.