[Pw_forum] Bad termination in hybrid functional calculation

[Sclauzero Gabriele]

Dear Rajdeep Banerjee,

   the amount of information you posted is not sufficient to understand what kind of problem there is.
The error message you report comes from the parallel environment and does not tell anything about the nature of the crash.
It could be due to a segmentation fault because your system run out of memory. Try to reduce the cutoff to see if it still crashes.
You can try to recompile the code after enabling some debugging options to see if you get more info from the execution.
If the problem still persist, you should at least post the entire input file so that someone can check.

HTH

GS

Dear all,
            I've posted this question before but got no reply. But I'm in desperate need of solving this issue. So I'm posting it again. It'd be of great help if anyone has any suggestion:

                                         I'm trying to do a hybrid calculation of a monolayer of graphene-like material for the sake of calculating band gap. The following are the details (important part of the code is geven below):

&system
    ibrav = 4,
    celldm(1) = 7.5284, celldm(3) = 5.020259255 ,
    nat = 10, ntyp = 3,
    ecutwfc = 120,
    london = .true.,
    input_dft = 'hse',
    nbnd = 25,
    exxdiv_treatment = 'gygi-baldereschi',
    x_gamma_extrapolation = .true.,
    nqx1 = $nq, nqx2 = $nq, nqx3 = 1
/
...
/
K_POINTS automatic
 12 12 1 0 0 0


                     I understand that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1.
But the program stopped after the completion of self consistent calculation (before starting hybrid exchange-correlation calculation) even with the above set of q-points saying:



==============================
=======================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)


                     I have tried running it in:
1. espresso-4.3.2 and in espresso-5.0.1
2. in 4 , 6 and 32 processors
3. with different hybrid functional:
    input_dft = 'pbe0',
    exxdiv_treatment = 'vcut_ws',
    ecutvcut = 1.0,


                     The problem doesn't occur only if I use nq: 1x1x1.

                     Any help is highly appreciated.

Rajdeep Banerjee
Ph. D. student
Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
 Bangalore, India


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Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
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