16 Questions 83 Answers 0 Followers
Questions related from Payal Wadhwa
Dear all, I am facing inconsistency between my DOS and band structures calculated from VASP. I have used the same algorithm IBRION = -1 and ISIF = 0, but ISMEAR = -5 for DOS and 0 for bands. From...
22 December 2021 8,020 7 View
Dear VASP users, Suppose I add extra electrons in a system using NELECT in VASP and running scf calculations, then in the middle i am getting an error BRMIX: very serious problems the old and...
12 April 2021 2,631 1 View
It might be a very basic question, but can somebody please put some light that what is the advantage of using Density Functional Theory (DFT) over tight-binding approximation or vice-...
01 September 2020 5,053 3 View
Dear all, Can somebody please put some light on how the position of band inversion, near or away the Fermi level affects the electrical transport and thermal properties in semi-metals? Thanks in...
20 August 2020 5,291 8 View
Dear all, Can somebody please help me to define projections for LaSb system in Wannier tools. I have taken it as random, but that is creating a problem in convergence. Can somebody please help me...
14 February 2019 9,533 3 View
Can Somebody please tell me that how to perform band structure calculations with HSE + spin-orbit coupling (SOC) in VASP? In normal HSE calculations, we perform SCF claculations with WAVECAR of...
08 January 2019 1,415 6 View
Dear all, I am new in Wannier tools and trying to plot normal band structure using it. I am using the below link to do the...
27 December 2018 265 12 View
As we know, in semi metals valence and conduction band states overlap with each other. Then, at different high symmetry points, we have different no. of filled bands. Suppose with SOC, at L point...
20 May 2018 7,612 0 View
As we know, a band has partial contribution from all the orbitals of all the atoms, then how can we determine the parity of a band from these partial contributions? What is the physics involved in...
23 February 2018 5,363 8 View
Hi all, Can somebody please tell me from scratch that how to perform phonon dispersion calculations using VASP? I know that phonopy package is needed for it, i have installed it, but i am unable...
26 October 2017 1,575 65 View
It is reported that quasi one dimensional materials have low power consumption. I think that due to the small size of quasi 1-D materials, large no. of samples can be grown on a single chip....
09 July 2017 187 6 View
As we know, Kronig Penney model explains the existence of band gap at the same 'k', i.e. direct band gap. However, there is nothing like indirect band gap in KP model. Then, how can we explain the...
03 May 2017 7,716 3 View
We generally talk about HOMO-LUMO gap in case of molecules or clusters and band gap for periodic systems like solids. But many papers use the term HOMO-LUMO gap even for periodic systems, then...
01 April 2017 2,872 22 View
What are high symmetry points in a crystal and how the values of values of various high symmetry points like Gamma, K, X, L, M etc. have been calculated for a particular crystal structure?
13 February 2017 6,951 7 View
I want to add GW approximation in band structure calculations. For relaxation step, i have just used the POTCAR file of GW corrections, other files as usual. Then for self-consistent i have to...
07 July 2016 2,474 7 View
I want to consider the van-der-waal interaction between two layers of Graphene. How can we include that? I have made a POSCAR file in which i considered the unit cell of both layers and the...
02 June 2016 5,926 11 View
