[ase-users] ASE/VASP/NEB calculations

[Offermans Willem]

Dear Abid and ASE friends,

If I understand you correctly, you want to run NEB calculations with VASP as calculator and you don’t want to use parallelised version of both NEB and VASP. What kind of system are you investigating? If it is small enough, atom and electron wise, it might work, otherwise you need a lot of wall clock time.

But anyway we are both interested in a template file, to learn how to set up the calculations.

I’m sorry that I cannot help you with accuracy difference between DFT calculations using VTSTTools and using VASP interfaces with ASE. I have no experiences with VTSTTools.


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 17:17, Abid Channa <abid_channa04 at yahoo.com<mailto:abid_channa04 at yahoo.com>> wrote:

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) Fellow
Theoretical 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<mailto: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 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>

<vito.jpg>

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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