[Pw_forum] Convergence Not Acheived

[Pascal Boulet]

Hello,

It should not be a problem to converge this structure... I suggest you to try this first:
mixing_beta = 0.2

For HGH type of pseudopotentials you may need to use a much higher cut-off energy to get reliable results (between 80 and 120 Ry, to be tested).

HTH
Pascal


Le 13 déc. 2015 à 00:52, Mofrad, Amir Mehdi (MU-Student) <amzf5 at mail.missouri.edu> a écrit :

> Dear all Quantum Espresso users and developers, 
> 
> I want to do a geometry optimization on Sodalite. My problem is that apparently after 100 iterations it does not converge and the run stops. I attach my both input file and output file. Any help would be unconditionally appreciated. 
> 
> Best,
> 
> Amir M. Mofrad    
> University of Missouri
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
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