[QE-users] Thermodynamics with DFT+U

[Malte Sachs]

Dear all,

I read many times in papers that I should not compare total energies of 
DFT+U calculations with different U values. What should I do in case of 
complex hull calculations of a phase diagram? With QE it is now possible 
to calculate the U values for each composition by the hp.x code. Can I 
compare the resulting total energies with each other safely?

Best regards,
Malte

-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


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