variational NEB

aakbarz · Post by **aakbarz** » Tue May 22, 2007 12:00 am

Hello there,
I wonder if we can run variational NEB using the VTST codes.
or do we need other module to be compiled with VASP?
Also if I set SPRING=5 instead of -5, will the resutls be different?
I saw in Josson's website that the sign does not matter if we perform VNEB.

thanks,

Post by **graeme** » Tue May 22, 2007 1:46 am

I you are talking about the variable spring modification to the NEB, we have recently removed that option. You can still do this in an old version, but not in the current one. The intention of this method was to increase the resolution near the saddle point, but with the climbing image, the variable springs became less useful.

The spring constant can be positive or negative with this code.