Hi,
I ve been trying to use DFT-D2 for N2. When I see the OUTCAR, there is no keyword related to VDW. Hence, it seems to me that VASP ignored VDW calculations. I m using VASP 5.3.3.
This is my INCAR:
SYSTEM = N2
PREC = Accurate
ENCUT = 550
ISMEAR = 0
SIGMA = 0.001
IBRION = 2
NSW = 15
EDIFFG = -0.02
EDIFF = 0.0001
GGA = PE ! PBE functional
NBANDS = 45
LPLANE = .FALSE.
LREAL = .FALSE.
LORBIT = 11
NPAR = 1
ISPIN = 2
ICHARG = 2
ISTART = 0
ISYM = 0
LVDW = .TRUE.
VDW_RADIUS = 30.0
VDW_SCALING = 0.75
VDW_D = 20
VDW_C6 = 1.23
VDW_R0 = 1.397
I d really appreciate any comments
Cheers
DFT-D2
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Re: DFT-D2
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