Hello Sudip, In fact the pseudopotentials of Lanthanides of the pslibrary include 4f and 4d orbitals, which make them incredibly hard but very transferable. I'll recommend once in a lifetime, to read the accompaning paper Andrea Dal Corso, Computational Materials Science 95, 337-350, 2014. Also, d'ont forget to cite it.
-- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Tue, 21 Aug 2018, 21:41 Sudip Kumar Mondal, <[email protected]> wrote: > 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 > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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