PBEsol
Posted: Sun Jun 22, 2014 11:33 pm
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
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