Mahya Aminrayai Jezeh

3 Questions 8 Answers 0 Followers

Questions related from Mahya Aminrayai Jezeh

unwanted periodic repetition along the nanoribbon in DFT ?

Dear researchers, I am simulating the interaction of molecules with a nanoribbon in Quantum ESPRESSO. The issue I am encountering is the unwanted periodic repetition of the adsorbed molecules...

14 May 2025 3,311 4 View

Why doesn't the output of VC-relax in Quantum ESPRESSO include relaxed atomic positions?

Dear researchers, I'm new to Quantum ESPRESSO software and I have a question regarding the input file for 2D vanadium carbide quantum dots. I've prepared one using atomic positions obtained from...

28 April 2024 2,413 10 View

Ti2CO2 or Zr2CO2 CIF

Dear Researchers, I'm looking for the CIF file for Ti2CO2 or Zr2CO2, but I haven't been able to find it on any website. If anyone has access to this file or can provide guidance on where to find...

01 January 1970 974 2 View