[Pw_forum] HSE calculation failed with pwscf v.5.4.0

[Hongsheng Liu]

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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>
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