Martin Baeker

3 Questions 370 Answers 0 Followers

Questions related from Martin Baeker

What is the unit of VASPs DOS?

I am confused by the units used in the DOSCAR. When I perform a simple simulation of, e.g., Ru with hcp structure and 2 atoms in the unit cell, I get a Fermi energy of 12.00756235 in line 5 of...

21 March 2022 4,908 2 View

How does VASP define the energy 0 in the DOSCAR?

This is probably a very basic question, but I am somewhat confused: When calculating the DOS of a metal like Ni or Pd, I get the band structure in the DOSCAR together with a value of the Fermi...

14 July 2020 1,509 10 View

VASP - how does the projected DOS in the DOSCAR and the total charge in OUTCAR work?

I am attempting to understand the state-projected DOS written to the DOSCAR (e.g., when using LORBIT=11) and the total charge from the OUTCAR. I am looking at Ru (hcp structure, 2 atoms in unit...

21 October 2019 6,694 4 View