[Pw_forum] Convergence problem for relax calculation

[Paolo Giannozzi]

On Wed, 2014-03-05 at 11:13 +0330, fateme hooshmand wrote:

> Use electron_maxstep > 100, 

NO. If it doesn't converge in 100 iterations, there is something 
wrong (in the specific case: the system must be treated as a metal)

> (100   is Default )
> 
> 
> 
> ______________________________________________________________________
> From: "Mitul Mundra" <mitulm at iitk.ac.in>
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Sent: Tuesday, March 4, 2014 11:03:15 PM
> Subject: [Pw_forum] Convergence problem for relax calculation
> 
> 
> Dear QE users,
> 
> 
> I am a beginner in electronic structure calculations and I have been
> trying to do relax calculations for my system. The input and output
> files are attached along with this mail. My calculations are not
> converging and I have tried a number of changes discussed on our forum
> earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I
> have also increased ecutrho from 160 to 240 to 320 as I am using
> ultrasoft pseudopotentials. But all my efforts have been futile till
> now. I would be extremely thankful if anyone could suggest me
> something which can help my calculations converge. 
> 
> 
> Thanks
> Mitul Mundra
> Final year Dual Degree Student
> Department of Chemical Engineering
> IIT Kanpur
> 
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> 
> 
> 
> 
> -- 
> 
> f.Houshmand
> Faculty of chemistry K.N.Toosi University of Technology 
>  
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222