My Community

Dear all,

I am working on layered and molecular crystals, so it is must for me to consider van der Waals interactions in my calculations using various DFT-D and vdW-DF methods implemented in VASP.
I have gone through the following link and VASP manual
http://cms.mpi.univie.ac.at/vasp/vasp/v ... et_al.html,
from this I can understand that for vdW-DF method is invoked by setting the following parameters As an example, for Revised PBE similarly other methods were given in the link (VASP manual)
GGA = RE
LUSE_VDW = .TRUE.
AGGAC = 0.0000

for vdW-DF2 method is invoked by setting the following parameters
GGA = ML
LUSE_VDW = .TRUE.
Zab_vdW = -1.8867
AGGAC = 0.0000

I have the following questions.

1. How INCAR file differs for vdW-DF and vdW-DF2 ?
2. Can I use vDW-DF2 by invoking the GGA=PE|RE|RP|PS and etc instead of GGA=ML for rPW86 ?
3. Zab_vdW = -1.8867 is defined only for rPW86 or is it for all XC namely PE|RE|RP|PS etc. ?

Thanks in advance.

Regards
Yedukondalu. N
University of Hyderabad, India.

I'm try to calculate by using this method but in self-consistance calculation stop only first Iteration, my INCAR
ISMEAR=0
SIGMA=0.01
ISIF=3
NSW=1
IBRION=2
NELMIN = 4
EDIFF = 1E-4
EDIFFG = -0.01
ISPIN=1
ENCUT = 500
LREAL=.FALSE.
GGA = RE
LUSE_VDW = .TRUE.
AGGAC = 0.0000