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NEB calculation

Posted: Wed Aug 06, 2008 5:10 pm
by rghomari
Hi every one.
when i prepared my subdirectory, i must put the POSCARS and POTCARS of my intermedates images in their subdirectory?
2) How interpolate this Image and witch file i will obtain in the end of calcul?
Thank you.

NEB calculation

Posted: Wed Aug 06, 2008 5:50 pm
by forsdan
As far as I see all your questions can be answered by looking in the manual:

http://cms.mpi.univie.ac.at/vasp/vasp/node150.html

So that is: POSCAR-files in the subdirectories and INCAR, POTCAR and KPOINTS in the starting directory. The intermediate POSCAR-files can be interpolated by a small script. Either you use the script on the ftp-server or write one by yourself. This earlier thread may also be helpful:

http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4558

Cheers
/Dan

<span class='smallblacktext'>[ Edited Wed Aug 06 2008, 07:55PM ]</span>