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Questions related from Manoj Wijesingha
Hi Colleagues, How can I obtain the enthalpy temperature correction (ʃCpdT) after vibrational frequency calculation by VASP? Thank you.
23 August 2023 826 3 View
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 5,949 0 View
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 7,878 0 View
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 6,569 0 View
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 2,218 1 View
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 1,803 9 View
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 733 2 View
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 9,568 1 View
How to calculate electron density of nano iron atom and sulphate ion in gas phase using DFT method in Gaussian?
03 April 2015 4,353 6 View
