Is my dimer run reasonable?

Vasp transition state theory tools

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

Is my dimer run reasonable?

Post by cenwanglai »

This is my dimer calucaltion after having been converged to 0.02.

Does it seem to be converging?

Some tags of My INCAR:

EDIFF = 1E-7
EDIFFG = -0.001
IBRION = 3
POTIM = 0
NSW = 300

IOPT = 2
DRotMax = 5
DdR = 1E-2

PW91 + U is considered with a single Gamma point for my 83 atoms supercell.
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graeme
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Re: Is my dimer run reasonable?

Post by graeme »

Yes, that looks fine.
cenwanglai
Posts: 46
Joined: Sun Jun 13, 2010 5:46 am

Re: Is my dimer run reasonable?

Post by cenwanglai »

Thanks. This is my first dimer run.
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