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

[Paolo Giannozzi]

On Saturday 21 August 2010 18:00, Nguyen Doan Sau wrote:

> 1. I have not done structural optimization first.

if you start from a good structure, there is no need to perform structural
optimization
 
> 2. My generated pseudopotentials by ld1.x is not good

there are other possible reasons for bad convergemce nad they are
explained in the user guide and in the FAQ

P.
-- 
Paolo Giannozzi, Democritos and Udine University