different magnetic moments of first and final states in NEB

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kambiz · #1 Post by **kambiz** » Thu Apr 21, 2011 12:06 am

Hi dear all,

In my NEB calculation, distributed magnetic moments of my initial and final states are totally different. However, NEB just uses one INCAR file and hence one MAGMOM.

Does it affect the whole calculation? So what does spin-polarizated calculation means in this condition?

thanks

Kambiz

forsdan · #2 Post by **forsdan** » Thu Apr 21, 2011 7:49 am

It is important to get the magnetic structure of each image correct, since it will effect the total energies and thus the MEP. The fact that the same MAGMOM setting is used for the initial guess of each image can cause problems to converge to the correct magnetic structure for some of the images, if the geometries differs a lot. One can then either test several MAGMOM start settings or, alternatively, perform a static (non-NEB) calculation for each image and use the WAVECAR files as input for the NEB-run.

Cheers,
/Dan

kambiz · #3 Post by **kambiz** » Thu Apr 21, 2011 11:41 am

Cheers
Kambiz