[QE-developers] [QE-develper] Calculations getting stuck

[Yuvam Bhateja]

Good afternoon Sir/Mam,

I am using newest version of Quantum ESPRESSO for optimization calculations.

I am using PAW pseudopotentials and observed that the calculations are
getting stuck at some point, sometimes at 233 scf iteration of  32nd bfgs
cycle and sometimes on the first bfgs cycle.

And sometimes it goes smoothly using same input file.

I am unable to find any pattern for this unusual phenomenon. It never
occurred in previous version though.

Can anyone tell if there's possible bug in newer version?

Regards
Yuvam Bhateja
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