Ricardo Tadeu Maia

3 Questions 23 Answers 0 Followers

Questions related from Ricardo Tadeu Maia

How to create a input of Organic-Inorganic Perovskite for Quantum Espresso?

Hi everyone. I've been trying to do calculations of Density Functional Theory in perovskites, using Quantum Espresso. However, the organic-inorganic perovskites, like CH3NH3PbI3 are making me...

31 October 2022 3,711 5 View

How to proceed with asymmetric peaks using GSAS-II?

Hello everyone, I've bee struggling with Rietveld Refinement of this ZIF-8 MOF XRD diffractogram. The peak correspondent to 110 reflection is very asymmetric and my refinement is not good...

18 October 2022 7,780 5 View

Input file for Quantum Espresso SCF calculations

Hello, everyone. I started to do calculations of DFT using Quantum Espresso, and I had a few questions about the input files. I found tutorials in internet like...

01 January 1970 7,861 5 View