Erakulan E S

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Questions related from Erakulan E S

How to obtain better p-electron occupancy from VASP?

pz-electron occupancy obtained from VASP using partial DOS (PBE Functional) is significantly low when compared to that calculated from Quantum espresso for light element based materials. Eg:...

12 January 2022 6,889 2 View

Why do we need bifunctional catalyst for any full cell reaction, while we can use two separate efficient catalyst in their respective half cells?

E.g. In water electrolysis, Pt serves best for cathode(HER) and RuO for anode(OER), neglecting the scarcity and cost, in terms of efficiency why not just use any two different efficient catalysts...

25 April 2019 9,856 2 View

How to match initial and final structures for NEB when the atoms in the edge of the cell are shifting?

I am using VASP for calculating NEB. For structures with atoms in the edge of the cell, when other molecules are adsorbed the edge atoms shift. Though these atoms are having same numbering label,...

05 December 2018 2,989 3 View

Why my Nudged Elastic Band calculation does not converge in VASP?

I'm using hydrogen atom adsorbed graphene where Borane(BH3) is used to desorb the hydrogen from surface and adsorb in the nearby site and the calculation does not converge and it takes entire 200...

19 December 2017 765 4 View