[Pw_forum] Bad termination in hybrid functional calculation

[Rajdeep Banerjee]

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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