Niraja Moharana

3 Questions 2 Answers 0 Followers

Questions related from Niraja Moharana

Temperature effect on elastic constant using VASP ?

I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP. Standard DFT calculation with IBRION = 5 or 6 with ISIF = 3 tags can generate elastic constant at 0...

18 December 2020 3,422 2 View

“Input forces are not enough to calculate force constants” Phonopy error?

Hello all, I am doing a phonon calculation for a phase using a 2x2x1 supercell (after geometry optimization of the structure). I am getting an error when computing the DOS and band...

17 August 2020 2,660 1 View

How to use Wulff Constructor to build a nanostructure in Quantumatk software ?

Hello all, How can we decide the parameters like (which planes are to be removed or added, what is the cluster radius and energy) etc? How can we control the number of atoms present in my nano...

20 November 2019 9,931 1 View