I think Peter tends to use -it; I prefer -it -noHinv which may behave better but I will agree is not great for f systems (even for surfaces) and may not speed up the calculation measured by total time as against time per iteration.
On Tue, Jan 22, 2019 at 3:00 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Please, do NOT use iterative diagonalization !!!! > > Iterative diagonalization is for "few eigenvalues and large cells" (like > surfaces, or supercells where every atoms has only few electrons. > > Iterative diagonalization is NOT for f-systems !! > Firstly, you will not get any speedup, but even worse, the > diagonalization and scf-convergence may not finish at the same time, > i.e. your eigenvalues/verctors are wrong. > > (-it explains why you get ghostbands when changing the k-mesh (should > use -it1 or touch .fulldiag), and also explains why you get so different > energies. These numbers are simply not converged. > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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