[QE-users] QE Terminated after some iteration

[Giuseppe Mattioli]

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First of all please don't use outdated versions of the code (6.3 is  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 <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: <giuseppe.mattioli at ism.cnr.it>