[Wien] Iterative Diag.

[Peter Blaha]

-it means that we do 1 full diag, but then the rest of the scf-cycle 
only iterative.
-it0 means we always do iterative (provided an old vector is present, 
otherwise automatic fallback to one full diag.).

The new iterative diag. converges pretty accurate to the exact solution, 
so it is no longer necessary to do full diag. from time to time.

John Appleton schrieb:
> Dear Prof. Peter Blaha,
> In the latest WIEN2k version the iterative diagonalization
> switch is "-it" as opposed to "-it N" in the older versions.
> In the older versions, this corresponded to 1 full diag
> and N-1 iterative diag. Since it is just "-it" in the
> latest version, does it imply that full diag is performed only
> in the first SCF step and the rest iteratively until convergence?
> I just a little confused.
> 
> Thank you.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien