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.sa...@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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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