Anthony Smaldone

2 Questions 3 Answers 0 Followers

Questions related from Anthony Smaldone

Why isn't my quantum espresso computation converging?

I am a beginning with computation, and this is my first time working with an organic molecule.I have attached my input and output files. I was able to get the organic portion of the molecule...

20 November 2020 10,246 3 View

Why won't my sulfite ion converge in quantum espresso?

I am a beginner with quantum espresso, and am trying to relax a sulfite ion. For some reason I cannot get it to converge. Here is my input...

19 November 2020 6,305 3 View