[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Paolo Giannozzi]

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 at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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