[SIESTA-L] mixing

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

Re: [SIESTA-L] mixing

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