[ase-users] Can not use NEB with SIESTA?

[Jens Jørgen Mortensen]

On Mon, 2009-02-16 at 04:12 -0800, Nguyen Ngoc Ha wrote:
> Dear Developers and ASE users,
> As I told in my mail sent at our forum
> (https://listserv.fysik.dtu.dk/pipermail/ase-users/2009-January/000177.html), I've never gotten the convergence of NEB with SIESTA. 
> I think that the season is in scf solution of the oder-n in SIESTA :
> To calculate Hamiltonian must use new  charge density from
> previous wavefunctions so calculating Hamiltonian of (i+1)-th image
> will use i-th wavefunctions. To avoid this I think wavefunctions of
> each image should be contained in a separate folder. 
> Sorry if I'm wrong,

It looks like you are using the same Siesta calculator instance for all
images.  Try to use one instance for each image and use different labels
for each of them:

for i in range(3):
    ...
    calc = Siesta('image%d' % i, ...)
    image.set_calculator(calc)

Jens Jørgen