Hello All,
I am trying to calculate the phonon dispersion relations and phonon density
of states of UO2.
Please find the attached files UO2.scf.in and UO2.ph.in
The calculations assume GGA and include spin-polarized effects.
There are 6 representations and nine modes. The problem I have is: When
Dear Aiyad !
Try reducing "mixing_beta"(make it ~ 0.2 to 0.5) and your "ecutwfc" is too
large.. I think 40-50 Ryd will suffice. Since you are using ultrasoft
pseudopotential your ecutrho should be atleast 8 times the ecutwfc. And the
value of the convergence threshold that you have set is too low.
