Jamshid Laali

7 Questions 17 Answers 0 Followers

Questions related from Jamshid Laali

What is delta scf calculation in quantum espresso and how can I do it?

hello dear researchers i want to calculate electron affinity in quantum espresso code but i dont know how to do it. i red in a link that electron affinity calculation, related to delta scf...

18 February 2019 809 2 View

How can I calculate the electron affinity by using DFT in quantum espresso code?

hello every one I am working on a subject that need to calculate electron affinity but i dont know how to calculate it. is there any way to determine EA with quantum espresso DFT code? what about...

13 January 2019 6,509 5 View

Is it possible to know band gap from scf calculation output in quantum espresso?

hello every one I want to calculate band gap of some materials but i want to know can i calculate it by just a scf run or i must calculate it by band run after svf in quantum espresso?

13 June 2018 2,743 12 View

How can I solve this error in quantum espresso?

hi guys I want to run vc-relax a material in pw.x(quantum espresso) code but at the end of calculation it prints the following statement: MPI_ABORT was invoked on rank 9 in communicator...

06 June 2018 2,653 6 View

How can I enter SOC corrections in my calculations in quantum espresso?

I want to simulate a provskite white quantum espresso code. some articles say that spin-orbit-coupling (SOC) corrections is necessary to get good results. but I dont know how can i do this. is...

29 May 2018 4,328 5 View

Is there any software or othere ways to grad perovskite solar cells stability with computer simulation?

I am looking to effect of different materials on the perovskite solar cells stability under UV_light and I want to simulate UV degration effect upon perovskite solar cells but I dont know how can...

31 October 2017 4,342 3 View

What is the electron affinity of FAPbI3?

hello every one i am looking for electron affinity of FAPbI3 perovskite because i want to simulate a FAPbI3 solar cell. but i cant find the important value of electron affinity in any reference...

01 January 1970 4,136 9 View