[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Hongsheng Liu]

Dear Paolo,
  I got it. Thank you so much!

Best regards,
Hongsheng

2017-02-03 12:13 GMT+01:00 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
:

> 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
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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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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