02 February 2018 3 6K Report

hello everyone

I want to simulate some materials like methylammonium and some thing else in quantum espresso but i dont know that how can I find input data like ibrav , nat, atomic position,celldm for them . how can i find them?

More Jamshid Laali's questions See All
Is it posible to use normalized optical absorption spectra in solar cell simulation?

hello i want to simulate a solar cell with a new optical absorption spectra intensity that i calculated by DFT. i want to know that can i use the normalized spectra in scaps or other simulation...

09 October 2018 8,735 1 View

Is it possible to calculate the absorbance spectrum with quantum espresso?

hello every body i want determine the optical absorbance spectrum of organic-inorganic perovskite with the help of quantum esspreso code. is it possible? if yes how can I do it? thank a lot

06 July 2018 335 0 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?

05 June 2018 7,434 13 View

What is the order of inserting k-points in quantum espresso for bands calculation input?

hello every one I am working on DFT simulation whit Quantum espresso package. I know that for calculate band structure, we should first run a SCF calculation and then Change a bit scf input to...

04 May 2018 8,006 4 View

Where can I find some structural and electronic properties of for GaP and some others materials?

Im looking for below properties for some materials which are used in solar cells: bandgap (eV) electron affinity (eV) dielectric...

03 April 2018 8,563 1 View

What is structurical , electrinic and optical properties exactlly?

I red some paper about quantum espresso code and saw that they worked on structurical , electrinic and optical properties of some materials like MAPbI3 and FAPbI3 and . . . but I dont know whats...

31 December 2017 4,508 0 View

Is there software to simulate perovskite solar cell and determine its Stability under UV radiation?

I am working on perovskite solar cells UV stability and Im looking for a software which can simulate PSCs to determine its stability. I know some software to determine solar cells...

09 October 2017 317 11 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...

09 October 2017 931 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 3,762 7 View

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