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?
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
----- Mensaje original -----
De: "paresh rout" <[email protected]>
Para: "PWSCF Forum" <[email protected]>
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 < [email protected] >
wrote:
Hi and good morning
I've found this...
https://www.mail-archive.com/[email protected]/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
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
De: "paresh rout" < [email protected] >
Para: "PWSCF Forum" < [email protected] >
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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