[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Hongsheng Liu]

Dear Paolo,
  Thank you very much. I learn a lot from your reply. So is there any way I
can solve this problem? Or I can only change to another computer with
bigger memory? Thanks a lot!

Best regards,
Hongsheng

2017-02-03 9:29 GMT+01:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> SCF convergency is first reached without the exact-exchange part; then
> further SCF cycles are performed with the exact-exchange contribution.
> In the latter step, ALL Kohn-Sham orbitals for ALL k-points (not just
> those in the Irreducible Brillouin Zone) are stored on the real-space
> grid. It's a lot of numbers.
>
> Paolo
>
> On Fri, Feb 3, 2017 at 8:30 AM, Hongsheng Liu <lhs.happy2007 at gmail.com>
> wrote:
> > Dear Paolo,
> >   Thank you very much for your reply. I check for the memory. You are
> right.
> > During the calculation, only few memory is need. But at the end of the
> > calculation (just after the convergence of scf), the demand of memory
> > suddenly increased greatly and the job stopped then. Only 14 atoms in my
> > calculation and the memory in the computer is 128G. I notice that after
> the
> > convergence of scf, pwscf always calculates the bands. And calculating
> bands
> > usually need a large memory. Is that the reason for the fail? How can I
> > prevent pwscf from calculating the bands? Thank you so much!
> >
> > Best regards,
> > Hongsheng
> >
> > 2017-02-02 17:48 GMT+01:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
> >>
> >> Very likely reason: too much memory required
> >>
> >> Paolo
> >>
> >> Il 02/feb/2017 05:35 PM, "Hongsheng Liu" <lhs.happy2007 at gmail.com> ha
> >> scritto:
> >>>
> >>> Dear all,
> >>>   I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF
> >>> v.5.4.0. However, the calculation failed just after the convergence of
> scf
> >>> with the error message as below,
> >>>     'convergence has been achieved in  14 iterations
> >>> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)'
> >>>
> >>> No energy information was printed in the output file. I tried both norm
> >>> conserving and utrasoft pseudopotentials, but neither of them worked.
> My
> >>> input is listed below,
> >>>   &CONTROL
> >>>   calculation    = "scf",
> >>> .............
> >>> /
> >>> &SYSTEM
> >>>   ibrav = 0
> >>>   nat = 14,
> >>>   ntyp = 3,
> >>>   ecutwfc = 120,
> >>>   nspin = 2,
> >>>   starting_magnetization(1) = 0.0,
> >>>   starting_magnetization(2) = -0.25,
> >>>   starting_magnetization(3) = 0.25,
> >>>   occupations = 'smearing',
> >>>   smearing = 'gaussian',
> >>>   degauss = 0.0008,
> >>>   input_dft = 'hse'
> >>> /
> >>> &ELECTRONS
> >>>   mixing_beta = 0.3
> >>> /
> >>> ................
> >>> K_POINTS automatic
> >>> 8 8 8 0 0 0
> >>> I appreciate any help!
> >>>
> >>> Regards,
> >>> Hongsheng Liu
> >>> Department of Material Science
> >>> University of Milano-Bicocca
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
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> >
> >
> >
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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