[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Paolo Giannozzi]

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