Shivani Saini

2 Questions 2 Answers 0 Followers

Questions related from Shivani Saini

how to address problem encountered during nscf calculation in quantum espresso?

Dear user, I am trying to calculate nscf for a 2D material using qe -6.3. The structure get relaxed and scf is also seems to fine. While calculating the nscf, the calculation stopped with an...

22 January 2019 4,523 2 View

In structure optimization, when we relax the structure, is there any change in the structure which we have defined initially ?

In computational study of materials, we 1st have to optimize the structure, so as we relax the structure, energy will change and also bond length and bond angles is updated. I have a doubt that,...

27 February 2018 8,376 0 View