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
