[Wien] proper k-points for Nd

[Laurence Marks]

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 <pblaha at 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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