SK M

12 Questions 77 Answers 0 Followers

Questions related from SK M

How the CBM and VBM plots are made using VASP?

Hi all, I seen CBM and VBM plots in articles plotted using VASP, i pasted a part of the sample picture. I used to do with Gaussian, but can any one explain How exactly these could be plotted...

29 April 2024 5,072 4 View

How can i do integrated z-direction values from CHGCAR file from VASP?

Hi i did a CHGCAR file written for both optimised and non-optimised (single point run) runs. So, i have two CHGCAR files. Using vaspkit i did charge density difference subtracting from say,...

02 August 2023 9,880 0 View

Has anyone know the CIF file of a graphene nanotube? or know how to make model of graphene nanotube?

CIF file of a graphene nanotube?

26 January 2023 2,941 2 View

In DFT study models, how can we recognize the system being studied is magnetic or not?

In some articles, i often read the authors mention that "spin-polarization effect" is implemented because the system is 'magnetic'. But i wish to know how can we 'preempt' whether the system is...

22 April 2022 4,616 3 View

Why in Density of States plot the VBM is crossing the Fermi energy level ?

Hi all i am trying to see the influence of elemental doping on the DOS plots and want to compare with the pristine structure. But when the doping is done, i found the VB side energies are crossing...

23 October 2021 1,744 6 View

Why there is Phonon spectrum difference in Phonopy and Quantum Espresso?

Hi all Previously when i was doing Phonon spectrum for a 2D material using Phonopy (VASP), observed negative frequency and checked whatever i knew but inevitably i got negative frequency. Then we...

24 April 2021 9,022 3 View

Can the binding energy between two material surfaces in a hybrid structure be positive?

Considering perovskite hybrid structures of with various layers, I'm calculating the binding energy between two materials, i.e. perovskite with charge transport layer. Till date i have not come...

04 March 2021 7,172 5 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

05 February 2021 3,906 1 View

Energy fluctuation during optimisation in VASP. What went wrong?

Hi i have a nanoparticles with ligands structure with about 600 atoms in the system. while geometry / energy optimisation, initially the energy is reducing and suddenly increased and after few...

02 May 2020 1,964 3 View

deleted the question.?

----deleted the question.

23 December 2019 4,870 2 View

What exactly we can infer from Charge Density Difference plot of a Hybrid system?

Consider a Hybrid system with two crystalline materials A and B, where is A used as a base (or substrate) and B (say a 2D semiconductor material) on top of A. For this system, a computational...

28 September 2019 4,531 2 View

How to adsorb a dye mono-layer on TiO2 film on FTO

Hi For Dye senstised TiO2 films on FTO glass, i want to adsorb a monolayer of a Dye. How to calculate the adsorbing sites on TiO2 film (say Dyesol paste of 20nm particle size with a film...

04 July 2016 8,150 2 View