I recently came across a presentation about Quantum Expresso with explanation of GGA + U(R) as the most suitable DFT method for bond-breaking and chemical reactions.
I tried searching VASP manual and the forum thread and there is no mention of such method.
Could anyone with a good knowledge about VASP capabilities help me confirm if GGA + U(R) method is implemented in VASP?
GGA + U(R) in VASP
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ccsdt_vasp
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GGA + U(R) in VASP
Last edited by ccsdt_vasp on Mon Mar 25, 2013 8:39 pm, edited 1 time in total.
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GGA + U(R) in VASP
For GGA+U a LDAU tag is used. Cf. the posting
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4473
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4473
Last edited by admin on Tue Mar 26, 2013 11:57 am, edited 1 time in total.