[QE-users] Thermodynamics with DFT+U

[Giuseppe Mattioli]

Dear Malte
I suppose that, as a trivial rule of thumb, if U values are not so  
different then you can use some average value for all systems.
HTH
Giuseppe

Quoting Malte Sachs <malte.sachs at chemie.uni-marburg.de>:

> 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/



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>