3 Questions 7 Answers 0 Followers
Questions related from Kareem Mahmoud Gameel
I am trying to run a DFT calculation for the adsorption of a potassium ion (K+) on a surface using Quantum Espresso . I am not sure how I can alter the electronic configuration of the the K-atom...
13 June 2021 5,674 5 View
Should I fix the k-point density and then increase the energy cutoff in steps until convergence, or should I fix the energy cutoff and then increase the k-point density in steps?
17 June 2018 5,573 5 View
If both CASTEP and VASP use plane wave basis sets and both have the same types of pseudo potentials (PAW, norm-conserving, ultra-soft). For example, It's usually known that VASP works better...
17 December 2017 7,941 17 View
