[QE-users] root not converged in phonon calculation

Hello ! I am doing a phonon calculation with one of my structure, but I always have the following error " Electric Fields Calculation kpoint   1 ibnd 425 solve_e: root not converged  1.291E-02 kpoint   1 ibnd 425 solve_e: root not converged  1.961E-02 kpoint   1 ibnd 425

Re: [QE-users] error in scf calculation using wyckoff positions

You have three types of atoms so no more than three values of "starting_magnetization" Paolo On 19/06/2024 06:59, Pooja Vyas wrote: Non si ricevono spesso messaggi di posta elettronica da poojav...@mkbhavuni.edu.in. Informazioni sul perché è importante

[QE-users] Energy not decreasing when running vc-relax calculation with 'r2scan' functional

Hi there, Thank you for your previous help on ld1.x! Also, I found a pseudopotential set with atomic orbital included, pseudo-dojo. I'm now trying to relax TiO2 and hcp-Ti with nc-pp from pseudo-dojo, running 'r2scan' functional. However, I always observe an energy increase in the