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
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giacomo giorgi
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PBEsol
Last edited by giacomo giorgi on Sun Jun 22, 2014 11:33 pm, edited 1 time in total.
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giacomo giorgi
- Full Member
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- Joined: Tue Mar 10, 2009 2:04 am
PBEsol
More explicitly.
No need to set LEXCH = PS in the POTCAR when doing PBESol calculation. Is it correct?
Thanks!
G
No need to set LEXCH = PS in the POTCAR when doing PBESol calculation. Is it correct?
Thanks!
G
Last edited by giacomo giorgi on Wed Jul 02, 2014 4:29 am, edited 1 time in total.