[QE-users] QE Terminated after some iteration

[a.esmaeili at urmia.ac.ir]

​​Dear Abiodun Odusanya,
Many thenks for your response. I reduced alpha_mix(1) and increased nmix_ph.
However, It is question for me why changing maxter does not control the maximum number of iterations!

Asghar

On Tue, 06 Tir 1402 01:53 PM, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:
> 
Dear Mehran
> First of all please don't use outdated versions of the code (6.3 is  
> quite old, now). Even if your problem depends on some bug, nobody is  
> interested in finding and correcting it if it is not reproduced using  
> the current version (that is 7.2).
> 
> This said, there is no code error but some system error, possibly  
> related to memory allocation even if the estimate of memory usage for  
> your job is quite small.
> 
>       Estimated max dynamical RAM per process >      29.11 MB
> 
>       Estimated total dynamical RAM >       1.14 GB
> 
> However, I notice that you are using extremely low cutoffs
> 
>     ecutwfc         = 10.0
>     ecutrho         = 40.0
> 
> not suitable at all for production runs and (maybe, or maybe not) at  
> the origin of some kind of instability.
> HTH
> Giuseppe
> 
> Quoting Mehran Bahramyan " target="_blank"><mehran.bahramyan at i-form.ie>:
> 
> > Greetings Users,
> >
> > I trust this message finds you in good health. As a novice in the field, I
> > am seeking assistance with running 'scf' calculations for high entropy
> > alloys. Enclosed in this email are the input file, the output file and the
> > error file for your reference. Unfortunately, the run is prematurely
> > terminated after nine iterations and fails to reach convergence. I would
> > greatly appreciate any guidance or support in resolving this matter.
> > Kind regards,
> > Mehran
> >
> > --
> >
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> > I-Form is funded under the Science Foundation
> > Ireland Research Centres Programme and is co-funded under the European
> > Regional Development Fund.****
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> > **
> > **
> > **
> 
> 
> 
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> E-mail: " target="_blank"><giuseppe.mattioli at ism.cnr.it>
> 
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