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

[Nguyen Ngoc Ha]

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,
 
Regards,

Nguyen, Ngoc Ha
Hanoi National University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7891674
Mobile: 0989133436


      
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