[ase-users] ASE/VASP/NEB calculations

[Abid Channa]

Hey Willem Offermans,
Thanks for your email. I think every thing is defined on ASE website, how to connect ASE with other potentials/calculators like EMT, ABINIT or VASP etc. I'm not really interested in parallel . I have small experience using EMT potential along with ASE. 
Now I am moving to DFT calculations, so bit confused in order to select direction. Either DFT calculations using VTSTTools are better or using VASP interfaces with ASE will be fine ?? . Is there any accuracy difference between these two methods ?  I m really  interested in IDPP interpolation in my calculations and IDPP is only part of ASE not VTSTTools. Kindly some one correct me if I'm wrong
Otherwise method is same to run NEB calculations , what ever calculator we are using EMT, VASP , ABINIT etc . 
May be some one provide any template here :)  hope for best. 
Best,
_________________________________
                    ABID ALI                    
PhD (Marie Curie-ITN) FellowTheoretical Chemistry           
Dunhagi 3, VR-II1, Science Institute, 107 Reykjavik University of Iceland.Mobile : +3547835935
 

    On Friday, November 16, 2018, 3:54:20 PM GMT, Offermans Willem <willem.offermans at vito.be> wrote:  
 
 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 OffermansResearcher Electrocatalysis SCTVITO NV | Boeretang 200 | 2400 MolPhone:+32(0)14335263 Mobile:+32(0)492182073 
Willem.Offermans at Vito.be


On 16 Nov 2018, at 13:52, Abid Channa via ase-users <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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