Hi all, I am currently running an optimization of a Uranium bearing phase. The pseudo in use for it is a scalar relativistic gga-PAW one generated by Andrea dal Corso as available in QE website. I did try to check the convergence of energy with respect to ecutwfc. Although the recommended cut off is 103 Ry , the convergence is being achieved at 350 Ry i.e. almost 3.5 times of the recommended. However as typical of gga , the lattice parameters are overestimated by only by a very very small amount and are in good agreement with other studies. I know that the cutoff varies from system to system but the variations are themselves small , as compared to what I have obtained. Any suggestions on why the cutoff is so high are earnestly sought. QE version : 5.4.0. Thank you in anticipation.
-- Sudip Kumar Mondal DST-INSPIRE Junior Research Fellow High Pressure Temperature Laboratory Dept. Of Physics/Geological Sciences Jadavpur University
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