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

Paolo Giannozzi giannozz at democritos.it
Sun Aug 22 09:32:21 CEST 2010

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
> 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

Paolo Giannozzi, Democritos and Udine University

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