[Pw_forum] Bad termination in hybrid functional calculation

[庞瑞]

You need more cores, and enlarging the stack size(by setting ulimit – m
unlimited in .bashrc if you have the right)
On Thu, 1 May 2014 09:40:15 +0530, Rajdeep Banerjee
<rajdeep.jzs at gmail.com>
wrote:
> 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