Hi:) Is there a clever way to set NBANDS automatically?

Message

xwzhang · #1 Post by **xwzhang** » Tue Aug 05, 2008 4:44 pm

ls there a way to set NBANDS automatically
like
NBANDS=NELECT
So
When atom number changes, the NBANDS changes automatically?

Thanks a lot!

forsdan · #2 Post by **forsdan** » Tue Aug 05, 2008 5:02 pm

May you elaborate a bit, because I don't understand the issue. The number of bands is by default set to (NELECT/2 + additional empty bands), which of course will change when you change the atom type (if the number of valence electrons is different). The required number of additional empty bands for performance will however depend on the type of system you looking at. Look at discussion in the corresponding section in the manual:

http://cms.mpi.univie.ac.at/vasp/vasp/node215.html

Best regards,
/Dan Fors

<span class='smallblacktext'>[ Edited Tue Aug 05 2008, 07:29PM ]</span>