PAW Potentials
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TAT
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PAW Potentials
Hi, What is the exchange correlation used in PAW-PBE potentials? is it Perdew-Burke-Ernzerhof? Is it possible to do LDA with those potentials.
Last edited by TAT on Tue Jul 21, 2009 10:27 pm, edited 1 time in total.
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ZachTexas
PAW Potentials
If you type 'grep LEXCH POTCAR' for each POTCAR file it will show you.
LEXCH=CA is Ceperly-Alder, aka straight LDA
LEXCH=PE is PBE
More: http://cms.mpi.univie.ac.at/vasp/vasp/node133.html
LEXCH=CA is Ceperly-Alder, aka straight LDA
LEXCH=PE is PBE
More: http://cms.mpi.univie.ac.at/vasp/vasp/node133.html
Last edited by ZachTexas on Wed Jul 22, 2009 3:21 pm, edited 1 time in total.