[Pw_forum] HSE functional problem

[paresh rout]

Yes, the cutoff value is high as I used norm conserving pseudopotentials
given as follows
 Cu1  63.546    Cu.pbe-mt_fhi.UPF
 Cu2  63.546    Cu.pbe-mt_fhi.UPF
 Mn3  54.938    Mn.pbe-mt_fhi.UPF
 Mn4  54.938    Mn.pbe-mt_fhi.UPF
 H    1.0079    H.pbe-mt_fhi.UPF
 N   14.0067    N.pbe-mt_fhi.UPF
 C   12.0107    C.pbe-mt_fhi.UPF
 O   16.00      O.pbe-mt_fhi.UPF
No, I did not check for non-magnetic calculation as I need to do magnetic
calculations.

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

On Fri, Oct 21, 2016 at 3:03 PM, Federico Iori <federico.iori at u-psud.fr>
wrote:

> are you sure about a ecutwfc =140 Ry?
>
> Since you didn't put neither the atomic species neither the
> pseudopotentials you use it is difficult to say.
>
> What about if you do the non magnetic configuration without doubling the
> cell thou and with the same parameters? does it work or not?
>
>
>
>
> [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 9:37:42
> *Asunto: *Re: [Pw_forum] HSE functional problem
>
>
> 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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