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
Cherry,
It is rather strange that you have a hard time to converge with Pulay and
it gets easier with linear mixing. Have you considered using the "kick"
instead? Try using DM.NumberKick with a value that is apropriate for your
case (eg., the number of the step where you realize that the system st
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