Jyoti Kapil

4 Questions 9 Answers 0 Followers

Questions related from Jyoti Kapil

Does Thermo_Pw and BoltzTrap work on windows?

Hello everyone This is regarding finding elastic and transport properties of a material using the above mentioned softwares. Right now I am using Quantum Espresso to find out the structural,...

29 December 2020 7,060 1 View

Energy band-gap from band structure calculation in Quantum Espresso ?

Dear All, I am new to DFT and I am working on band structure calculation of my material. It's a magnetic compound (Full-Heusler Alloy) so I am using LSDA to get the spin polarised band structure....

23 November 2020 3,879 2 View

How to decide which Pseudopotential to be used for a particular problem (Heusler Alloy)?

Dear All As I am new to research (study of Heusler alloys using DFT) ,I am trying to reproduce the results of the problems already published in research papers. I am currently working on the...

21 September 2020 3,907 6 View

Problem working on binary executable files of Quantum espresso with Bands.exe and dos.exe?

I am new to research and trying to learn the Quantum espresso software to find various electronic and magnetic properties of a given element. I am using the QE version 6.4.1, the one with ready to...

19 August 2020 3,974 4 View