[QE-users] Error in NEB calculation: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

[jkmodi22]

Dear Sir

I am doing NEB calculation for Boron-nitride bilayer system (switching from 
one stacking AB1 to another AB2).  I am using QE version 6.1. My output stops 
with the following message:

------------------------------ iteration   1 ------------------------------

      tcpu =      1.5    self-consistency for image   1
      tcpu =    107.7    self-consistency for image   2

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1, nr2, nr3 values from input
      tcpu =    278.6    self-consistency for image   3

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1, nr2, nr3 values from input
      tcpu =    474.0    self-consistency for image   4

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1, nr2, nr3 values from input
      tcpu =    638.9    self-consistency for image   5

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1, nr2, nr3 values from input

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 22415 RUNNING AT cn2
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
    Intel(R) MPI Library troubleshooting guide:
       https://software.intel.com/node/561764
===================================================================================

My input file is :
EGIN
BEGIN_PATH_INPUT
&PATH
   restart_mode      = 'from_scratch'
   string_method     = 'neb',
   nstep_path        = 150,
   ds                = 1.D0,
   opt_scheme        = 'broyden',
   num_of_images     = 10,
   CI_scheme         = 'no-CI',
   path_thr          = 0.05D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
   prefix         = 'BN'
   pseudo_dir = '/hpc/phd/jkmodi22/pseudopot/',
   outdir='/scratch/jkmodi22/tempdir_neb_BN/'
   forc_conv_thr=1.0D-4
   etot_conv_thr=1.0D-5
/
&system
  ibrav=0
  celldm(1)=1.889725989
  nat= 4
  ntyp= 2
  ecutwfc= 80
  ecutrho= 800
  vdw_corr= 'dft-d'
  occupations='smearing'
  degauss=0.01
  smearing='gaussian'
/
&ELECTRONS
   mixing_beta = 0.5
   conv_thr =  1.0d-7
   diagonalization='cg'
   electron_maxstep=120
/
&IONS
/
ATOMIC_SPECIES
B 1.0 B.pbe-n-kjpaw_psl.1.0.0.UPF
N 1.0 N.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (alat=  1.88972599)
         2.5124282837         0.0000000000         0.0000000000
        -1.2562141418         2.1758267189         0.0000000000
         0.0000000000         0.0000000000        16.0000000000
K_POINTS automatic
12 12 2 0 0 0
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS (alat)
B        0.333333000   0.666667000   0.596284140
B        0.000000000   0.000000000   0.403685857
N        0.666667000   0.333333000   0.596527406
N        0.333333000   0.666667000   0.403502597
LAST_IMAGE
ATOMIC_POSITIONS (alat)
B        0.666667000   0.333333000   0.596314229
B        0.333333000   0.666667000   0.403715772
N        0.333333000   0.666667000   0.596497491
N        0.000000000   0.000000000   0.403472507
END_POSITIONS
END_ENGINE_INPUT
END

Kindly help me remove this error.

Reference paper: Li, L. and Wu, M., 2017. Binary compound bilayer and 
multilayer with vertical polarizations: two-dimensional ferroelectrics, 
multiferroics, and nanogenerators. _ACS nano_, _11_(6), pp.6382-6388.

Thanking you

Yours sincerely

Jainandan Modi
IIT Kanpur
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