Deependra prasad Shah

4 Questions 1 Answers 0 Followers

Questions related from Deependra prasad Shah

How to change orientation of a molecule on the surface in vesta?

Hello I am trying to change the orientation of methane molecule on the surface for adsorption calculation. Does anyone know how to do it in vesta? Thank you in advance

20 July 2023 7,053 1 View

Why total energy of the system changes after doing ionic relaxation and what does the changed energy mean ?

I did a calculation for ionic relaxation (ISIF =2) and while doing the relaxation the total energy I got was different from the system with no relaxation. Both of them have same inputs except for...

13 July 2023 1,815 1 View

Structure changes after relaxation?

When I relax a structure in DFT calculation using vasp, I get a new structure in the contcar file , When I use the coordinates in the contcar file to see the structure in vesta , it looks a lot...

10 November 2022 5,797 2 View

Compile VTST codes and NEB calculation (DFT, VASP)

Hello I am trying to compile VTST code to do the calculation for NEB. Can somebody help me with this? Thank you

01 January 1970 3,606 2 View