transition state problem

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rghomari · #1 Post by **rghomari** » Tue Sep 16, 2008 9:34 pm

Hello every one.
i would like to study the mecanism of hydrogenation of cyclohexene. i prepared four image where i close the atom H to the carbon to when the hydrogene form a bond with the C.
i optimized the initial stae and the final state. all it was good.
but when the run finished, the energies of the file vasprun.xml are not the same in the files OUTCAR of images I dont know why?
and another probleme when i visualise the structures final, i see that the structure is deformed !!!
can you send me an exemple of INCAR file for this type of reaction?
Thank you.

#2 Post by **admin** » Wed Sep 17, 2008 2:53 pm

Dear colleague,
thank you very much for drawing attention to the vasprun.xml file as written in a NEB run! There is actually a small bug in the program: at present, vasprun.xml contains the total energy of one of the images for each electronic step only, because just one vasprun.xml file is written in the parent directory. There should be a vasprun.xml file in each of the images' directories, which should contain the info about that particular image, of course). The bug will be fixed in the 5.1 release of vasp.
concerning the geometry of the intermedieate states:
please check the interpolated POSCARS for the ionic input configurations of the images
the basic tags you have to set in INCAR are
SPRING=-5
IMAGES=...
IBRION=...
NSW=...
the rest depends on your choice

[ Edited Thu Sep 18 2008, 10:48AM ]