Regarding TS calculations

Queries about input and output files, running specific calculations, etc.


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konda.physics@gmail.com
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Regarding TS calculations

#1 Post by konda.physics@gmail.com » 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
Last edited by konda.physics@gmail.com on Sat Apr 19, 2014 1:41 pm, edited 1 time in total.

alex
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Regarding TS calculations

#2 Post by alex » Wed Apr 23, 2014 12:11 pm

Some more output would be extremely helpful. E.g. tail of OUTCAR, error log etc.

Cheers,

alex
Last edited by alex on Wed Apr 23, 2014 12:11 pm, edited 1 time in total.

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