[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.

  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070908/42e24b51/attachment.html


More information about the Wien mailing list