[Pw_forum] HSE functional problem

[paresh rout]

Thaks for the reply. I was also thinking it might be a memory issue so I
ran with 16 nodes but 8 cores each sothat more memory is available per core
but that did not help me . If this is a memory problem any idea to avert
this. I have attached my input file for the hse calculation.

Kind Regards,
Paresh

Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal
India

On Fri, Oct 21, 2016 at 12:53 PM, Federico Iori <federico.iori at u-psud.fr>
wrote:

> Hi and good morning
>
> I've found this...
> https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html
>
> it seems a memory problem
>
> or
>
> http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html
>
> it depends by the settings in your input file.
>
>
> Maybe you should check the nq1, nq2, nq3 values and maybe the amount of
> G-vectors you put in the Fock exchange ecutfock and even the number of
> k-point in your k-point mesh.
>
> Even because you should carefullly converged w.r.t these parameters to be
> sure your calculation is accurate enough.
>
> I hope this can help.
>
> Cheers
> Federico
>
>
> [image: Université Paris-Sud]
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
> ------------------------------
> *De: *"paresh rout" <paresh.rout88 at gmail.com>
> *Para: *"PWSCF Forum" <pw_forum at pwscf.org>
> *Enviados: *Viernes, 21 de Octubre 2016 8:04:04
> *Asunto: *[Pw_forum] HSE functional problem
>
>
> Dear QE users and developers,
>
> I was doing a scf calculations for a metal-organic frame work system by
> using hybrid HSE functional. The calculation get stopped and exit after
> doing the first scf step. I used norm-conserving PBE pseudopotential for
> the calculation. I tried with qe-5.4.0 and qe-6.0 version but encounter the
> same problem.  I use 16 nodes and each node has 16 proc . I also tried with
> GAU-PBE but faced the same problem as HSE again. I do not understand what
> could be the issue with the hybrid functional. I could not able to send my
> case.out file below as it exceeded the size limit. I have put some part of
> out put file below where the job stops. Any suggestions regarding the above
> issue would be highly appreciated.
>
>
>      the Fermi energy is     2.8699 ev
>
> !    total energy              =   -1465.57554964 Ry
>      Harris-Foulkes estimate   =   -1465.57571118 Ry
>      estimated scf accuracy    <       0.00040618 Ry
>
>      total magnetization       =    -8.00 Bohr mag/cell
>      absolute magnetization    =    12.10 Bohr mag/cell
>
>      convergence has been achieved in  12 iterations
> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
>
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Research Bhopal
> India
>
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