[ase-users] fit function for NEB

[Jens Jørgen Mortensen]

Den 22-03-2013 13:23, 孙耿 skrev:
>  hi everyone
>  I am using ase to do a NEB job, this is my script
>
> import .....
> neb = NEB(images,k=0.1, climb=True )
> neb.interpolate()
>
> calc =Vasp(......)
> for image in images[1:4]:
>         image.set_calculator(calc)
> optimizer = MDMin(neb, trajectory='A2B.traj')
> optimizer.run(fmax=10)
>
> from ase.io import read,write
> from ase.neb import fit
> *slice=read('A2B.traj at -5:')
> for i in slice:
>         i.set_calculator(calc)
>         print i.get_potential_energy()
> s, E, Sfit, Efit, lines = fit(slice)*
>
> my probem occurs at the bold part,which i use it to get the neb output.
> the "slice" is a list of images which i read from the code.
> but the error appears told me that
>
>
>   argument 1 must be string or read-only character buffer, not list
>

Can you show us the complete error message?  I think you should not do 
"i.set_calculator(calc)" in the "for i in slice:" loop.  Try to remove it.

Jens Jørgen

**
>
> why this happen? and Is the method I use for getting neb result right?
>
> thank you for any suggestions!
>
>
>
>
>
>
> --
> Sun Geng
> College of Chemistry and Molecular Engineering
> Peking University
> Beijing, 100871
> P. R. China
> E-mail: sungengemail at pku.edu.cn <mailto:sungengemail at pku.edu.cn>
> Phone:86-10-62754507
>
>
>
>
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