Vedanth Iyer

3 Questions 4 Answers 0 Followers

Questions related from Vedanth Iyer

How do you check the occupied d-orbitals in VASP?

I am running VASP calculations involving transition metal atoms in which there are multiple unpaired electrons in the d-orbitals but I am not sure how to check the individual d-orbitals (ex:...

25 August 2020 2,088 2 View

Can you check spin multiplicity on individual atoms in VASP?

I am doing VASP calculations with a bulk triclinic lattice system involving transition metals Cr and V. I know that you can check the spin for the entire system with the OSZICAR file from VASP but...

17 July 2020 9,188 3 View

Workfunction from LOCPOT?

Does anyone know how to derive the work function from the LOCPOT file from vasp?

25 March 2020 1,133 5 View