Manoj Wijesingha

12 Questions 16 Answers 0 Followers

Questions related from Manoj Wijesingha

The enthalpy temperature correction by VASP?

Hi Colleagues, How can I obtain the enthalpy temperature correction (ʃCpdT) after vibrational frequency calculation by VASP? Thank you.

23 August 2023 888 3 View

How to Install Wannier90-3.1.0 for the parallel calculations?

Hello Colleagues and Computational users, I need to install Wannier90-3.1.0. for the parallel calculations (MPI) using gfortran (make.inc.gfort) libraries. So, I could install the serial version...

07 August 2023 6,041 0 View

IR spectrum by using VASP?

Hi colleagues, I need to know; how can we calculate IR spectrum by using VASP computation? I calculated the frequencies by DFPT vibrational analysis, LEPSILON = .TRUE. and NSW =1. After obtaining...

16 July 2023 7,930 0 View

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 6,641 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 2,273 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 1,852 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 797 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 9,654 1 View

How to apply the computational methods (HF, DFT, CCSD ) for Nuclear Reaction such as Uranium 235 Fission reaction.

How we can use the computational calculation methods for the Nuclear reactions. Is that possible to apply the computational methods for the nuclear reactions?

13 June 2017 3,952 4 View

How can I calculate the electron density in the gas phase using DFT method?

How to calculate electron density of nano iron atom and sulphate ion in gas phase using DFT method in Gaussian?

03 April 2015 4,395 6 View

How do I run the calculations using excited state of DFT level and CCSD(T) in Gaussian?

How to run the calculations using excited state of DFT level and CCSD(T) in Gaussian? As a example, HONO molecule; 1. How to command the excited state in the rout section in Gaussian? 2. What is...

09 September 2014 1,871 6 View

When comparing basis sets and methods, what is the best basis set with following methods such as MP2, B3LYP, CISD, CCSD?

11 March 2014 6,713 13 View