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

[Paolo Giannozzi]

On Saturday 21 August 2010 00:07, Nguyen Doan Sau wrote:

> In TB-LMTO-ASA, I don't have to optimize crystal structure, I just import
> the crystal data from .cif or .ins or .res file. However, in quantum
> espresso when I did the same way, the convergence seems very 
> slow or may be not converged.

by far the most common reason for bad scf convergence is 
incorrect input data. This is the first thing to verify.

p.
-- 
Paolo Giannozzi, Democritos and Udine University