[QE-users] Full phonon dispersion calculation not converging for 2d monolayer

[sunilch.cstaff]

Dear QE community,

I am trying to converge a full phonon dispersion calculation for a 
monolayer material. However, the calculation is not converging for 
convergence thresholds less than 10^-12. I have tried changing the 
alpha_mix from 0.9 to 0.1 but still, the problem remains. I also tried 
increasing the vacuum size in the z-direction from 10 A to 20 A but 
still, the problem persists. There is a pattern that the convergence 
decreases until 10^-12 and then starts to shoot up to large values (for 
eg. upto 10^10). I am using full relativistic ultrasoft pseudopotential 
with PBESOL functional.

I need help with why this is happening and how it can be resolved.

I am attaching the scf and phonon calculation files.

The convergence starts to shoot up after iteration 18.

--
Regards,
Sunil Choudhary
Junior Research Fellow
DMSE, IIT Delhi
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