[QE-users] BAD TERMINATION after relax calculation (QE 6.8)

[Léo Gaspard]

Dear QE users,

I was trying to relax a structure with QE version 6.8. The calculation 
does not produce any warning and error, runs until converged (9 bfgs 
steps) , and prints the timings and then the "JOB DONE." message, but 
then a MPI error appears :

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 43045 RUNNING AT compute-3-7
=   EXIT STATUS: 3
===================================================================================

This MPI error is accompanied by the printing of a single digit in the 
log file : "3", which I guess is the error code.

As this error appears after what seems to be a correct termination of 
the calculation, I don't understand what went wrong in the calculation. 
Does it mean that the result of the calculation is not correct ?


Thanks in advance

Léo Gaspard

Laboratoire de Chimie et Physique Quantiques, Université Toulouse III - 
Paul Sabatier


PS : Here is my input file

&CONTROL
     calculation='relax',
     restart_mode='from_scratch',
     verbosity='high',

     title='Ba2IrO4',
     outdir='.',
     pseudo_dir='.',
     prefix='Ba2IrO4',
     etot_conv_thr=1.0D-10,
/
&SYSTEM
     ibrav=0,
     celldm(1)=7.615595734,

     ecutwfc=90,
     ecutrho=480,

     nat=7,
     ntyp=3,

     occupations='smearing',
     smearing='mv',
     degauss=0.02
     nbnd=100,
/
&ELECTRONS
     electron_maxstep=100,
     conv_thr=1d-9,
     startingwfc="atomic",
     startingpot="atomic",
     mixing_beta=0.5,
/
&IONS
     ion_dynamics="bfgs",
/
ATOMIC_SPECIES
Ba 137.327  Ba.upf
Ir 192.217  Ir.upf
O   15.999  O.upf

CELL_PARAMETERS alat
  -0.5000  0.500  1.6542
   0.5000 -0.500  1.6542
   0.5000  0.500 -1.6542
ATOMIC_POSITIONS crystal
     Ba  0.644850    0.644850    0.000000
     Ba  0.355150    0.355150    0.000000
     Ir  0.000000    0.000000    0.000000
      O  0.161600    0.161600    0.000000
      O  0.838400    0.838400    0.000000
      O  0.500000    0.000000    0.500000
      O  0.000000    0.500000    0.500000

K_POINTS AUTOMATIC
  8 8 8 0 0 0