VWN and magnetic systems with PBE

Message

rgc · #1 Post by **rgc** » Wed Apr 07, 2010 2:05 pm

Hi,

In the VASP manual it is recommended to use the VWN spin interpolation formula, that is, VOSKOWN=1 (the default value is 0) whenever the GGA PW91 functional is used to model magnetic systems.

http://cms.mpi.univie.ac.at/vasp/vasp/node134.html

My questions are:

1) what is the reason for this?

2) s it also recommended to use VOSKOWN=1 for calculations of magnetic systems if the PBE functional is being used instead of PW91?

Thanks.

forsdan · #2 Post by **forsdan** » Wed Apr 07, 2010 3:39 pm

Please have a look at this previous thread:

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2250

/Dan
<span class='smallblacktext'>[ Edited Wed Apr 07 2010, 05:40PM ]</span>

rgc · #3 Post by **rgc** » Wed Apr 07, 2010 4:06 pm

Thank you.