How can I restart a dimer rum?

Vasp transition state theory tools

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cenwanglai
Posts: 46
Joined: Sun Jun 13, 2010 5:46 am

How can I restart a dimer rum?

Post by cenwanglai » Wed Oct 12, 2011 1:42 pm

>cp CONTCAR POSCAR
>cp NEWMODECAR MODECAR ?

My dimer run had been converged to 0.03 eV/Angstrom and there were three imaginary frequencyies f/i: 80 cm-1, 118 cm-1 and 256 cm-1. The displacements for 256 cm-1 is in the direction of NEB reaction chain to form product configuration.

Main tags for frequency analysis in INCAR:

EDIFF = 1E-4
IBRION = 5
NFREE = 2
POTIM = 0.01
NSW = 1

Must I run the dimer calculation to much more accurate force ? For a slab with 83 atoms, What is the suggested EDIFFG?

Any suggests are appreciated.

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