9 Questions 18 Answers 0 Followers
Questions related from Jamshid Laali
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 890 2 View
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 6,595 5 View
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 2,830 12 View
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 2,707 6 View
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 4,382 5 View
is there anyone who know the temperature of phase transitions of FAPbI3 perovskite?
27 April 2018 4,434 1 View
hi when I run a 'scf' calculation in QE code , it gives an error: "Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG" do you know about it? how can I fix it? my...
24 February 2018 6,080 1 View
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 4,386 3 View
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 4,211 9 View
