[QE-users] Momentum matrix element in PBE+U

Hello users, Is there a way to calculate the momentum matrix element in PBE+U on QE? I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'. Is there a way to circumvent this on Quantum Espresso? Best, Shivesh Sivakumar University of Washington Seattle-WA,

[QE-users] nscf in super cell

I wrote the following code for nscf calculation of a silicon supercell. Why do I get "c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged" in my output file and the calculation is not stopping calculation = 'nscf' restart_mode='from_scratch' prefix =

[QE-users] hybrid functional

Dear users, Where can I learn more about hybrid functional? How to choose different parameters? I am using ONCV pseudopotential. I got a band-gap of 1.5eV using HSE, is it normal? Regards Fariba Islam Bangladesh University of Engineering and Technology

[QE-users] hybrid functional

Dear users, Where can I learn more about hybrid functional? How to choose different parameters? I am using ONCV pseudopotential. Regards ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] (no subject)

Greetings : I am trying to use this function "BEEF-vdW" I am following the link below for instructions https://github.com/vossjo/ase-espresso/wiki