[QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

[Giuseppe Mattioli]

Dear Parveen Rawal
AFAIK, an effective and correct way to deal with the crossing of  
different spin surfaces in ground state calculations is to calculate  
the whole path twice, using both spin states, in order to evaluate  
where the crossing happens. I suppose you cannot constraint  
magnetization for a single image, using tot_magnetization you can only  
fix it along the path.
HTH
Giuseppe

Quoting PARVEEN N/A <parveen1 at cy.iitr.ac.in>:

> Dear All,
> I have a general question regarding NEB input. I want to study a system in
> which there are two intermediate images with different magnetic sites. For
> these sites, I wish to specify different starting magnetizations for
> different NEB images. How can I mention different starting magnetizations
> for different intermediate images in a single NEB input?
>
> Parveen Rawal,
> Research Scholar
> IIT Roorkee



GIUSEPPE MATTIOLI
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