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

Paolo Giannozzi giannozz at democritos.it
Sat Aug 21 11:01:38 CEST 2010

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.

Paolo Giannozzi, Democritos and Udine University 

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