Regarding TS calculations
Posted: Sat Apr 19, 2014 1:41 pm
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
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