Hi Paolo
by far the most common reason for bad scf convergence is
incorrect input data. This is the first thing to verify.
Of course, I use Xcrysden or Vista to check everything, bond lenght, bond
angle, atomic coordinates before doing anything further. I think there are two
reasons for the slow convergence in my case related to two following problems:
1. I have not done structural optimization first.
2. My generated pseudopotentials by ld1.x is not good. I have to spent more
time on this one. Like you mentioned before, generate a pseupotentials is easy
but to obtain a good one, it is not simple. I am still learning.
Anyways, thanks for reply.
Sau Nguyen
U of Houston
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20100821/3e66bf3b/attachment.htm
