UT theoretical chemistry code forum

Thanks a lot, kambiz.

Good luck

Thanks very much, graeme.

Hi everybody,

Should I include the energies of the initial and final stable states when plotting the curve of minimum energy path? Sometimes the curve will not smooth at the two ends if the initial and final energies are included.

Thanks a lot

Thanks very much, kambiz.

By the way, what is the range of negative spring? from -1 to -5, or others?

Thanks

Hi graeme,

Greetings!

I haven't linked the VTST code to my vasp, so I'm trying to use the original NEB method in VASP to get MEP. It seems that the converged result could be obtained more easily for spring = 5 than spring = -5. Is it reasonable to use IBRION = 3 and spring = 5? I found spring = 5 ...

Hi graeme, I checked the energy from the OSCAR of each image, and found a weird phenomenon that the energy doesn't change for each ionic step. For example, I grabbed out the total energies of one image, and paste here:

1 F= -.11561260E+04 E0= -.11561260E+04 d E =-.115613E+04 mag= 1.0005
2 F ...

Thanks graeme. You are right. Likely, the error is not from NEB. Somebody told me that this error usually comes from the compiling problem of VASP.

By the way, why can't I get converged results from my posted INCAR parameters? It seems that the procedure just run as many steps as that defined by ...

Anybody can help me? Thanks

Dear everybody, I'm running NEB calculations aiming at obtaining the Minimum energy path and activation barrier. But never succeed because of an error. Can anybody help me?

My INCAR is as follow:

#Start parameters for this Run:
#NWRITE = 2
ISTART = 0
ICHARG = 2
ISPIN = 2
INIWAV = 1 ...