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
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