Manoj Wijesingha

5 Questions 7 Answers 0 Followers

Questions related from Manoj Wijesingha

Vaspkit for entropy (T*S) and Gibbs (G) free energy calculations?

Hi Collegues, To calculate entropy (T*S) and Gibbs (G) free energy of electroreductions using computational hydrogen electrode (CHE) model (according to this equation, G = E + ZPE - TS + U), can...

05 June 2023 6,556 0 View

VASP Electroreduction and Computational Hydrogen Electrode Model?

Hi colleagues, I use VASP for the studying of electroreduction computationally. I have two questions using VASP. 1. So, I need to know how to apply Computational Hydrogen Electrode (CHE) model...

25 May 2023 2,205 1 View

Computational Hydrogen Electrode (CHE) model?

Hi colleagues, I am studying electroreductions in computationally by VASP. So, I need to know how to apply Computational Hydrogen Electrode model for the reduction process and then how we can get...

24 May 2023 1,789 9 View

How can I extract data from the output files of VASP-6.3 (vasprun.xml)?

I need to extract data from vasprun.xml file to plot DOS or Band structure. So, I need to know that without using py4vasp what are the other possible methods or software to use to extract data...

01 November 2022 688 2 View

How to Compute the band gaps of CuO and Cu(OH)2 using scf calculation in Quantum espresso?

How to obtain the band gaps of CuO and Cu(OH)2 using scf calculation in Quantum espresso? We can calculation the band gap using the output file of scf calculation (The difference of Highest and...

15 January 2020 9,553 1 View