dimer reorientation

Vasp transition state theory tools

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tamas
Posts: 1
Joined: Wed May 25, 2005 9:36 am

dimer reorientation

Post by tamas »

Could anybody please let me know, how one can continue a previous
dimer run so that the initial orientation of the dimer be the same as
it was at the end of the previous dimer run? Is it enough to copy the
previous CONTCAR files to the POSCAR or shall I also include some flag
in the INCAR file in order not to start with a random orientation again?

Thank you in advance!

T.
graeme
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Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
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maintaining dimer orientation

Post by graeme »

As you suggest, copying the CONTCAR file to POSCAR in the 01 and 02 directories will be enough.

If you have our scripts downloaded, there is a convenient way to archive a finished run and be ready to start a new one from where it left off, using:

vfin.pl <archive dir name>

This will work with regular vasp, dimer, lanczos and neb runs.
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