Quantum ESPRESSO is somewhat limited for directly implementing magnetic fields, but approximations with spin-polarization, localized magnetic moments, or post-processing with external tools can simulate some effects.

To apply an external magnetic field to monolayer graphene in Quantum ESPRESSO, you can use the Zeeman effect or GGA+U approach with an applied magnetic field parameter, but Quantum ESPRESSO has limited direct support for applying magnetic fields in a straightforward manner. Here are some approaches you could consider:

If your goal is to apply a local magnetic field, you might apply an artificial magnetic moment in the system through spin-polarized calculations:

• Set up the system with spin polarization by adding the following in the input file: nspin = 2; starting_magnetization(1) = 0.5 ! Adjust according to your target magnetic moment
• You can apply a Hubbard U term to mimic local magnetic effects. This isn't a true magnetic field but can introduce a local spin polarization: lda_plus_u = .true; Hubbard_U(1) =
• For quantized fields (like Landau levels), post-process results with an external code or use tight-binding models.
• Use Wannier90 or other tight-binding models to apply magnetic fields in post-processing.
• For direct magnetic field support, consider other DFT packages like VASP or specialized tight-binding codes.

Md. Harun-Or-Rashid thankyou for your responce

Sir Graphene is a non magnetic material but i want to calculate spin in their band structure

is that possible?

Sana Maroof Of course it is possible. Try to follow the codes of my following paper given below. The data file link is in the end of the paper.

Article Exploring the impact of strain on the electronic and optical...

@Sana you cannot apply magnetic field in quantum espresso. But you can apply spin orbit coupling (soc) try changing different directions and soc strength which may be somewhat equivalent to applied magnetic field.