Hilal Kucuk

4 Questions 10 Answers 0 Followers

Questions related from Hilal Kucuk

Generate automatically many images of various crystal system?

I need to generate many images of various crystals for paper. I would like to save time. Are there any scripts to generate images of crystals/surface using their coordinates without opening any...

01 December 2021 2,904 5 View

Work function of monolayer surface

Dear All, I am not familiar Quantum esspresso. How to calculate work function of monolayer surface? I know its formula is the difference between the fermi energy and vacuum level. I think fermi...

01 January 1970 1,771 2 View

How to calculate the non-covalent interactions (NCI) in vasp

Dear All, In vasp, I would like to calculate the non-covalent interactions (NCI), more precisely the amount of hydrogen bonding, van-der waals interactions, and steric repulsions in which the...

01 January 1970 545 4 View

Phonon calculation on quantum esspresso

Dear All, I am not an expert on quantum espresso. I am trying to make a phonon calculation. However, I do not understand how to determine nq1, nq2, nq3 parameters on a tetragonal or hexagonal...

01 January 1970 1,486 3 View