[Wien] Iterative Diag.
John Appleton
banger_deep at yahoo.com
Sat Sep 8 20:51:31 CEST 2007
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.
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