[QE-users] Problem in Convergence of ph.out in phonon calculations

[Rita Maji]

Hi,
Probably scf steps in phonon calculation is not converging, please check
in between steps during phonon calculation or changing some parameter of
phonon calculation
this problem can be resolved like, alpha_mix(niter
<https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm36>),  epsil
<https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm63>.

Thanks,
Rita

On Mon, Aug 13, 2018 at 12:35 AM, Sina Malakpour <sina.malakpour at gmail.com>
wrote:

> Dear all,
>
> Recently, I am working on linear response method implemented in QE to do
> the phonon calculations for a structure. I apply different isotropic strain
> to the optimized structure and then I run the phonon computations through
> these steps:
>
> 1. scf run
> 2. ph run
> 3. q2r run
>
> For all strains, the scf run is ok, but for some strains, after ph run I
> get this message at the end of the output file:
>
> -------------------------------------------------------
> Primary job  terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> -------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
>   Process name: [[47696,1],6]
>   Exit code:    28
> --------------------------------------------------------------------------
>
> and So, the file of force constants would not be generated. I really
> appreciate it if you guide me through this and let me know what to do to
> fix the problme?
>
> Thanks,
> Sina
>
> Sina Malakpour Estalaki
> PhD student
> Department of Aerospace and Mechanical Engineering
> University of Notre Dame
> Notre Dame, IN, US
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180813/3df09d0e/attachment.html>