Rahul Sharma

2 Questions 3 Answers 0 Followers

Questions related from Rahul Sharma

May you please help me for NVT CPMD Simulations with CP.x (Quantum ESPRESSO)?

I am performing CPMD simulations (for solid electrolyte) in the NVT ensemble using `cp.x` from Quantum ESPRESSO. I run MD at various temperatures (500, 600, 800, 900, and 1100 K), using the...

07 July 2025 5,281 2 View

May any one help me to understand computational procedure for diffusivity in solid electrolyte?

hello, i want to find diffusivity in solid electrolyte by creating vacancy , i followed following steps if anyone can suggest me if any error or better suggestion please. performed all...

09 March 2025 5,911 2 View