Tarique Hasan Shushmoy

2 Questions 5 Answers 0 Followers

Questions related from Tarique Hasan Shushmoy

Why do the Klabels and Kpath change after relaxation?

I am calculating the band structure of S doped Strontium Titanate using vasp. After relaxing the system (using ISIF=3), the structure gets heavily changed, and Klabels and Kpath become different...

01 February 2022 1,194 6 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

27 February 2021 8,789 3 View