Rajendra Prasad Gorrey

3 Questions 3 Answers 0 Followers

Questions related from Rajendra Prasad Gorrey

What is relation between cluster energies and effective cluster interactions?

Consider a regular tetrahedron with the correlation functions for empty, point, pair, triplet and tetrahedron being u0, u1, u2, u3 and u4. Let the corresponding cluster interactions being e0, e1,...

04 May 2024 2,887 1 View

Why errors like "cell_factor", "charge is wrong" in vc relax claculations?

I am calculating the energy of the system using quantum espresso. The input file I am using to relax Mo structure is attached to this thread. While the calculations are taking place, I...

19 April 2023 3,167 2 View

Cluster expansion using ATAT and quantum espresso

This discussion on the cluster expnasion of metallic sysytems using ATAT along with quantum espresso. I am new to ATAT as well as DFT. I am trying to do cluster expansion of a metallic system, say...

01 January 1970 357 1 View