My Community

Hi,
I am trying to run a dispersion corrected calculation using TS-VDW in VASP 5.3.5. However, one of the atoms that is part of my crystal structure, Ra, does not have TS parameters. So, I enter the values in INCAR as instructed in the manual. When I run this job, VASP calculations do not start.

INCAR:
Start parameter for this Run:
ISTART = 0
ICHARG = 2
LREAL = .FALSE.
ISIF = 3
PREC = Accurate

Electronic Relaxation:
ENCUT = 500
EDIFF = 1E-05
IALGO = 48

Ion Relaxation:
NELMIN = 8
NSW = 500
IBRION = 2

DOS related values:
ISMEAR = -5

VDW
IVDW = 2
VDW_C6AU = 13.658 4424.862 108.475 8284
VDW_R0AU = 3.124 4.562 3.723 4.909
VDW_ALPHA = 5.053 241.723 17.657 329

OUTCAR:

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)

Calculations do not proceed any further from here.

Does any one here know how to solve this issue ?

Thanks,
Karthik

The VdW parameters are read after the scf cycle is finished. When scf does not work
the reason for not working are surely not VdW parameters.
Check you input for undesirable symbols (not visible symbols from cut&paste).
When you do not move further display all your input files.