[Pw_forum] some basic and general questions on Q.E calculations...

Nguyen Doan Sau ndzsau at yahoo.co.uk
Sat Aug 21 18:00:11 CEST 2010

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

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