Hi all, I have a question about the SaveHS option. I am doing a band structure and PDOS calculation and find that when I set SaveHS to .True. in my *.fdf file, the calculation doesn't converge. However, when I set SaveHS to .True. in my *.fdf file, the calculation converges very quickly. I use SIESTA 2.0. After checking the files of unconverged calculation, the problem seems to occur while siesta is writing the *.HS files. I reached this conclusion because the *.HS files are the newest ones that are modified. Do anyone have the similar problem or know something about it?
Thanks a lot.
