[ase-users] ASE/VASP/NEB calculations

[Offermans Willem]

Hello Abid and ASE friends,

Although I’m not working with VASP, I’m interested in the template as well.

Are you planning to run the NEB in parallel and to run VASP in parallel as well?

I like to do the same with ABINIT as calculator.

If you look up my requests to the ASE-USER list, you will find a conceptual python script on how it might work.
Though I did not receive any response to that request yet.

So let us cross fingers that someone will respond.


Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 16 Nov 2018, at 13:52, Abid Channa via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Hey Guys,

I am trying to run NEB calculations by VASP using VTSTTools by Henkelman's group. I m not finding IDPP interpolation in VTSTTools. If I'm not wrong, IDPP is only incorporated in ASE.

I think it will be better for me to use VASP calculator as interfaces with ASE in order to get IDPP interpolation for my calculations. I'll really appreciated if some one shares template script of ASE/VASP/NEB calculations (How I need to define INCAR, POSCAR, Kpoints etc in script) because I m still not good in scripting.

Is there any other way, If I use VTSTTools for linear interpolation and then use ASE  to convert linear interpolation  into IDPP interpolation ?.

Suggestions will be highly appreciated.


Best,

_________________________________
                   ABID ALI



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