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PBEsol

Posted: Sun Jun 22, 2014 11:33 pm
by giacomo giorgi
Dear All,
is there any specific reason for which when I do B3lyp calcs I have to change LEXCH from PE to B3 in POTCAR, WHILE for PBESol I only have to switch on GGA=PS in the INCAR, leaving the POTCAR unaltered (as I am reading from other posts in this mailing list). Actually, this confuses me a bit.

Thanks a lot!
Giacomo

PBEsol

Posted: Wed Jul 02, 2014 4:29 am
by giacomo giorgi
More explicitly.

No need to set LEXCH = PS in the POTCAR when doing PBESol calculation. Is it correct?

Thanks!
G