[Pw_forum] Not converging scf calculation

[李晓川]

So i think that pseudopoteneial is not the main reason ,may be your structure is not proper to be calculated ,e,g,the relaxiation is not fully,.My suggestion is that you should perform another fully relaxiation ,and make "mixing-beta" smaller to accelarate the convergence.
Have a good luck!




在 2013-04-29 05:29:06，"Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr> 写道：
>On 04/28/2013 11:18 AM, 李晓川 wrote:
>> your ecut may be too large!and your atomic position may be in wrong array.
>
>Yes, this is an important point: a pseudopotential can emulate the 
>actual chemical specie only in a finite range of conditions, i.e. the so 
>called transferability. At sufficiently high energy every 
>pseudopotential fails.
>
>bests
>
>
>-- 
>Dr. Lorenzo Paulatto
>IdR @ IMPMC -- CNRS & Université Paris 6
>phone:+33 (0)1 44275 084 / skype: paulatz
>www:  http://www-int.impmc.upmc.fr/~paulatto/
>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130429/07f8a4e1/attachment.html>