IDPP interpolation using VTSTTools

Vasp transition state theory tools

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Abid
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IDPP interpolation using VTSTTools

Post by Abid » Thu Nov 15, 2018 4:13 pm

Hey guys,

I just joined this forum today. I'm trying to use IDPP interpolation in my NEB calculations. If I'm not wrong command 'nebmake.pl' gives linear interpolation ? . Is any one has experience using IDPP interpolation using VTSTTools . Thanks in advance

graeme
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Re: IDPP interpolation using VTSTTools

Post by graeme » Thu Nov 15, 2018 9:09 pm

That is correct. My understanding is that the IDPP method has been incorporated into ASE. Look for the idpp_interpolate method.

Abid
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Joined: Thu Nov 15, 2018 4:05 pm

Re: IDPP interpolation using VTSTTools

Post by Abid » Fri Nov 16, 2018 12:13 pm

Hi,

Thanks for your reply. Yes you are right iddp is incorporated in ASE , then I need to use VASP calculator with interface of ASE if I need IDPP interpolation not VTSTTools ? .

Is it possible if I first go to linear interpolation by using VTSTTools and then use ASE to convert this linear interpolation to IDPP interpolation ?

Sorry for over questioning.

graeme
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Re: IDPP interpolation using VTSTTools

Post by graeme » Fri Nov 16, 2018 1:20 pm

You can use ASE to generate the band with IDPP and then use either vasp or ase with a vasp potential to relax the band.

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