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Questions related from Bhargab Kakati
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 3,786 3 View
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 9,770 0 View
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 7,235 0 View
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 9,937 0 View
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 3,924 2 View
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 2,979 8 View
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 722 2 View
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 3,050 0 View
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 8,499 1 View
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 3,934 0 View
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 421 1 View