Abdullah Al Maruf

6 Questions 14 Answers 0 Followers

Questions related from Abdullah Al Maruf

How to fix the ENERGY_GRID namelist error in JDOS/optical-spectra calculation in Quantum Espresso?

I'm getting the following error when doing the jdos and spectra calculation with epsilon.x in Quantum Espresso : Error in routine epsilon (5010): reading namelist ENERGY_GRID I have used both...

08 March 2022 8,090 1 View

How to perform excited state calculation in Quantum Espresso?

I'm looking for an example files for ground state (GS) vs excited state (ES) calculation for a non-magnetic materials in Quantum Espresso. For ES, I used nspin = 0, tot_magnetization = 0, while...

16 September 2021 4,202 5 View

How to find the percentage of spin-polarization quantitatively in Quantum Espresso?

I am investigating a near half-metallic / high-spin polarization material. I ran SCF calculation with nspin = 2 (along with with some starting magnetic moment), and finally calculated both DOS and...

26 February 2021 2,076 5 View

How to calculate HOMO-LUMO of each layer separately in Quantum Espresso?

I have created a cif file containing two different organic 2D layers with large vacuum in the z-axis. Previously I've calculated the the band gap of each layer separately using different cif...

28 September 2020 2,234 4 View

Is it possible to calculate the HOMO-LUMO of each layer in the 2D heterostructure separately using DFT?

I know we can edit the layers (and make different cifs) and do the calculation for each layer separately to find their HOMO-LUMO. But I was wondering if there's a way to calculate HOMO-LUMO of...

22 August 2020 5,578 6 View

Oscillating Minima for Total Energy in Quantum Espresso – Any Help Please?

I'm working with a quaternary system, and when I try to do the variational cell relaxation (vc-relax) with nonzero starting_magnetization terms added in the input file, it looks like the total...

11 July 2020 5,672 5 View