[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Lorenzo Paulatto]

You can also try with less q-points (see nqx1, nqx2, nqx3) as HSE should
not need an 8x8x8 grid. But I mostly recommend that you start with a
smaller system to get familiarized.

hth

On 3 February 2017 at 09:37, Hongsheng Liu <lhs.happy2007 at gmail.com> wrote:

> 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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>>
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
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