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.i...@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.rou...@gmail.com> > *Para: *"PWSCF Forum" <pw_forum@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.i...@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.rou...@gmail.com> >> *Para: *"PWSCF Forum" <pw_forum@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 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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