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/
smime.p7s
Description: S/MIME Cryptographic Signature
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
