Archana Sharma

8 Questions 8 Answers 0 Followers

Questions related from Archana Sharma

How to remove small negative frequencies near Gamma point in Phonon dispersion calculations using VASP?

Hi everyone, I have calculated dynamical matrix using Density Functional Perturbation theory (IBRION=8) using VASP for phonon calculations. The system is 2X2X2 supercell containing 32 La, 16 As,...

21 February 2022 7,458 9 View

How to do phonon calculations accurately in VASP?

Hi everyone! I am doing phonon calculations of a 2X2X2 supercell of a 16 atom unit cell using DFPT (IBRION=8) in VASP. So, there are 64 atoms in total and it is a tetragonal crystal structure. Is...

24 December 2021 3,277 4 View

How to determine NBANDS for SCF, bandstructure and DOS calculations in VASP?

Hi all I have a confusion regarding specification of NBANDS for post-optimization calculations in VASP. Is there any way to determine NBANDS with respect to occupation number in order to get...

23 December 2021 2,847 5 View

How band gap of a material is related to stability of the system ?

I am studying MoS2 monolayer using DFT calculations. In one of my findings, band gap of a material after doping with an atom reduced. Does lesser band gap signify less stability ?

29 March 2019 6,296 3 View

How to calculate Gibbs free energy change in VASP ?

Hi everyone ! I want to calculate Gibbs free energy change in the system after adsorption of a molecule using frequency calculations. Free energy change (delta G) is given by the difference...

12 April 2018 9,357 8 View

Can anyone provide an insight to the continuously decreasing value of total energy in NVT AIMD simulations ?

I am studying the stability of a system using ab initio molecular dynamics simulation (as implemented in VASP) at temperature of 500 K in the NVT ensemble with 1 fs time step. I find that the...

06 February 2018 1,488 6 View

How one can establish the correlation between charge transfer and adsorption potential ?

I calculated charge transfer taking place within a molecule adsorbed system and visualized the process using charge density difference (CDD) plot. I need to calculate the threshold value of charge...

06 February 2018 8,918 2 View

Can anyone tell me how to specify DIPOL = CENTER OF CELL value in VASP for calculating dipole moment of the metal adsorbed on single layer system?

I am calculating dipole moment of the charged system. A metal adsorbed on the surface of Phosphorene creates redistribution of charges and hence probably forms the dipole between the metal atom...

20 June 2016 702 1 View