MBJLDA calculations

Message

anurag · #1 Post by **anurag** » Sun May 20, 2012 6:32 am

is it possible to run calculations with MBJLDA as discussed in PRB 82, 205212 (2010) ?

I see a line in OUTCAR (vasp 5.2.11) which says METAGGA but I do not know if it is related to calculations with MBJLDA calculation.

thanks.

#2 Post by **admin** » Thu May 24, 2012 2:53 pm

The MBJ approach is implemented but not documented yet. Use
METAGGA=MBJ
LASPH=.TRUE.
Very important for METAGGA is the use of newest POTCARs available on the server.

[ Edited Thu May 24 2012, 02:55PM ]

kirby · #3 Post by **kirby** » Fri Jul 20, 2012 8:05 am

Shall we use the relaxed atomic structure from LDA calculation and then do band structure calculation with the METAGGA tags? I did not get the expected band gap of NiO with the new potpaw_LDA52 potentials as in PRL 102, 226401 (2009). Is there anything else we need to pay attention to besides the ordinary procedure? Thanks.

<span class='smallblacktext'>[ Edited Fri Jul 20 2012, 08:57AM ]</span>

kirby · #4 Post by **kirby** » Fri Jul 20, 2012 9:00 am

Where can we find the documentation about METAGGA calculations?
<span class='smallblacktext'>[ Edited Fri Jul 20 2012, 09:02AM ]</span>

#5 Post by **admin** » Wed Jul 25, 2012 11:00 am

There is no documentation, here are some comments by authors:

1) MBJLDA is a *potential-only* functional, so there's no thing like a MBJLDA total energy. This of course means one cannot relax structures with MBJLDA. For that one should use some other functional (LDA, PBE, or whatever).

2) Bandstructures should be calculated in the manner used to compute bandstructure with hybrid functionals.
It is *not* possible to precalculate a charge density and then run an MBJLDA calculation with ICHARG=11.
This is because the MBJLDA does not only depend on the charge density but on the kinetic energy density as well.

kirby · #6 Post by **kirby** » Thu Jul 26, 2012 2:55 am

Problem solved. Many thanks to admin and the authors.

davalenciah · #7 Post by **davalenciah** » Thu May 09, 2013 7:46 pm

Hello guys,

I was wondering if it is possible to get the value of parameter c (CMBJ) after the self consistent calculation is carried out?

Thank you