Dear all,
I tried to calculate using TS-vdW in VASP using the flag IVDW=2 with PBE.52 potentials. But, my calculations stopped after 1st iteration.
Hope positive reply from experts.. Thanks in advance
Here with, I am attaching my INCAR :
SYSTEM = interface
Start parameters:
ISPIN = 1 spin polarized calculation?
PREC = Accurate other possibilities: Normal - Low|Medium|High
NELM = 500
ENCUT=750
NPAR = 4
GGA = PE
Electronic relaxation:
ALGO = Fast algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
EDIFF = 1E-05 stopping criterion
Electronic relaxation 2 (details)
LDIAG = T sub-space diagonalisation
Ionic relaxation:
NSW = 1000 number of ionic relaxation steps
IBRION = 2 update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
POTIM = 0.1 step size | timestep | scale optimization
ISIF = 3 relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshape
EDIFFG = -3E-02 stopping criterion on gradients; if positive on energies
PSTRESS = 0.0
DOS related options:
ISMEAR = 0 smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Bl366chl
SIGMA = 0.2 width
Analysis:
LORBIT = 11 orbital analysis False-no 10-DOSCAR & PROOUT 11-lm decomp 12-phases
LCHARG = False write CHGCAR and CHG files
LWAVE = False write WAVECAR file
LVTOT = False write LOCPOT file
LELF = False write LELF file
LAECHG = False write AE charge density and promolecule
IVDW = 2
Regarding TS calculations
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Regarding TS calculations
Last edited by konda.physics@gmail.com on Sat Apr 19, 2014 1:41 pm, edited 1 time in total.
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Regarding TS calculations
Some more output would be extremely helpful. E.g. tail of OUTCAR, error log etc.
Cheers,
alex
Cheers,
alex
Last edited by alex on Wed Apr 23, 2014 12:11 pm, edited 1 time in total.