Saransha Mohanty

5 Questions 6 Answers 0 Followers

Questions related from Saransha Mohanty

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.?

During the execution of Boltztrap, this error message is showing up. Kindly help. Thanking you.

30 October 2021 925 0 View

What are the ways to confirm Dirac metals or weyls semi metal from band strcuture calcualtion of 2D materials or heterostructure ?

Hello everyone. How can we verify from band diagram, weather the band crossing is pointing towards Dirac metals or weyl metals or it is just normal band crossing.? What observation we should make?...

26 September 2021 2,686 2 View

How to do phonon calculations for van der waals Heterostructure(vdWH) using quantum espresso?

Hello. I want to calculate dispersion curves for vdWH systems. I am trying it using quantum espresso with DFT-D vdw_correction. scf.in, ph.in, q2r.in are running fine, but when i do matdyn.x,...

22 September 2021 7,335 2 View

Total force and scf correction ,how much should they vary from each other ? What should be a good optimal values for both of them?

Hi (Namaste), Please help regarding this message "SCF correction compared to forces is large: reduce conv_thr to get better values". While performing vc_relax for monolayer, total force is found...

14 April 2021 2,295 0 View

How to create monolayer of any bulk material for electronic properties calculations using Density Functional Theory?

Namaskar (Hi). I want to create monolayer of crystals of different crystal structures . How-ever, i am not able to fully understand 1) How to build a perfect monolayer ? 2) How to know the...

03 March 2021 2,321 5 View