Bhargab Kakati

11 Questions 10 Answers 0 Followers

Questions related from Bhargab Kakati

How to do high-throuhput DFT calculation?

Hello everyone, I want to learn about high-throughput DFT calculations, but I have no idea so far where to start or what tools to use. I want to learn it from scratch. Any suggestions (papers,...

13 May 2024 3,808 3 View

What is the reason for positive and negative peak in Berry curvature plot?

Hello, My alloy system shows positive and negative Berry curvature peaks along the high symmetry k-points. All the peaks correspond to near degeneracy of the bands and avoided crossing. What...

25 April 2024 9,793 0 View

What could be the possible reason for such a high Berry curvature?

Hello everyone, I have been doing some berry curvature calculation using Wannier90 and extracted this plot. What could possibly be the reason for such a high value of barry curvature. Note : my...

14 November 2023 7,254 0 View

Why postw90.x gets stuck while reading Distance to Nearest-Neighbour Shells?

Dear experts, I am running postw90.x to calculate AHC but the run gets stuck in reading Distance to Nearest-Neighbour Shells. I have tried running it with parallel as well as serial executable. I...

31 July 2023 9,961 0 View

How to break the high symmetric k-point path in quantum espresso?

Hello everyone. I am new to quantum espresso and trying to do band structure calculations. I have done the same band structure calculation using VASP. In VASP we can set the KPATH...

24 July 2023 3,938 2 View

How to reduce discrepancy in wannier90 interpolated bandstructure and DFT bandstructure?

Dear all, I am pretty new to Quantum Espresso and Wannier90. After finding out the bandstructure of my system using QE, I am trying to find out the wannier interpolated band structure, but these...

13 July 2023 2,988 8 View

How to predict topologial hall effect (THE) theoretically?

I am trying to find out the topological hall effect for my system of study. I currently have no idea about the process and what software packages to use. I know that we can find the anomalous...

12 April 2023 740 2 View

Why are there so many spikes in this spin spiral (q) vs Energy plot?

I have been trying to find out the ground state spin spiral configuration for an off-stoichiometric compound along different crystallographic directions and I have encountered these kinds of...

28 November 2022 3,060 0 View

How to fix this error "Error reading item 'MAGMOM' from file INCAR. Error code was IERR=0 ... . Found N= 32 data." in VASP?

Hello everyone, I am getting this error while running a non-collinear calculation in VASP. My MAGMOM tag does not exceed 255 characters. I have a total of 16 atoms (4+8+4) in my POSCAR file. Here...

29 September 2022 8,512 1 View

Curie temperature calculation using monte carlo simulation?

I have tried using the software VAMPIRE to simulate curie temperature, but I am not being able to do it correctly for some reason. Can anyone please tell me how to do it just by using Python or...

02 July 2022 3,947 0 View

Is there any real life application of alloys having low spin polarization?

hello everyone, I am currently working on a Heusler alloy that has a very low spin polarization (below 10%). Can it still be used in spintronics devices? (usually higher spin polarization is...

07 April 2022 429 1 View