[ase-users] ASE/VASP/NEB calculations
Abid Channa
abid_channa04 at yahoo.com
Fri Nov 16 13:52:41 CET 2018
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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