S. K. S. wrote: > > Now just to be fully sure, I would like to ask, does PWSCF follow > the attached flow-chart (Please see the attached file) where > density-convergence is being checked???? > I think after step of "mixing charge density" where to create a new density, a density convergence will be checked. And a faster Harris-Foulkes estimation will also be calculated, which based on new density and previous density, to justify the convergence belong to energy.
> On the other hand, in the earlier link: > http://cms.mpi.univie.ac.at/vasp/vasp/node199.html > energy-convergence had been checked. > In general, the scf processes are similar, but in QE a density convergence check is applied to accelerate convergence in scf caculation, i.e. see in PRB 38, 12807 (1988). Linh > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
