Malik Waqar Arshad

3 Questions 6 Answers 0 Followers

Questions related from Malik Waqar Arshad

How we can calculate density of state (DOS) for "f" orbitals of Bi element using VASP?

I want to project the DOS contribution of the "f" orbital for the Bi element. Standard Bi potential does not contain the f orbitals contribution given in VASP. any advice to solve this problem?

31 May 2023 6,468 1 View

Does any one suggest material which can bind 'CO' weakly and 'NO' strongly simultaneously?

I am looking to find a material (any type) that can offer me CO formation energy (> 2.0 eV) and NO formation energy ( < 0.5 eV) simultaneously. Secondly, how to confirm these formation...

26 July 2021 2,079 8 View

How to choose optimum KPOINT value for the different slab models. e.g Pt(111) with super cell dimension of 4X4X1 and 2X2X1 ?

if KPOINTS values with Gamma point are 4x4x1 ( for 4X4X1 supercell) and 16X16X1 ( 2X2X1 supercell), is there any effect on final converged energetics? In-plane words, how we can choose KPOINTS...

30 March 2021 3,262 3 View