Dear All,
I wonder if anyone know how to do a linear mixing for the first a few steps
then do the Pulay or Broyden mixing for the rest? I know you can write two .fdf
files, the first one does linear, then the second one does Pulay using the .DM
file. But in a relaxation process, you cannot do that for each step. I found
the Pulay is particularly efficient, however sometimes the first several
mixings by Pulay can make it never converge...
Many thanks,
Cherry
____________________________________________________________________________________
Yahoo! oneSearch: Finally, mobile search
that gives answers, not web links.
http://mobile.yahoo.com/mobileweb/onesearch?refer=1ONXIC
