Erik Nykwest

3 Questions 16 Answers 0 Followers

Questions related from Erik Nykwest

How can I interpret these strange lm decomposed DOS results w.r.t crystal field splitting?

I am working on a computational paper involving transition metal dopants. One of the reviewers asked that I explain the results in terms of the DOS. However, the results not only seem strange, but...

07 June 2018 8,278 3 View

When should I use the IDIPOL and LDIPOL(LMONO) tags in VASP?

In section 6.64 of the VASP manual says it says "For charged cells or for calculations of molecules and surfaces with a large dipole moment, the energy converges very slowly with respect to the...

23 November 2016 2,345 2 View

How can I get the ground state of a nickel atom in VASP?

I’ve been trying for days to converge the symmetry broken ground state of a single isolated Nickel atom to no avail. I’ve managed to converge Cr, Fe, and Cu but for some reason Ni doesn’t want to...

28 April 2016 8,047 10 View