Saransha Mohanty

4 Questions 5 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 877 0 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 7,253 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 2,247 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 2,275 5 View