Dear Professors and Experts:
When I use pw.x to relax a cell structure. I meet a question that "= Bad
termination of one of your application processes =rank 0 pid... running at ...
=exit status: 3." I wonder that what is the exactly meaning of exit status: 3.
Many Thanks
The input file is list as follows:
&CONTROL
calculation='vc-relax'
disk_io='low'
prefix='***'
restart_mode='from_scratch'
verbosity='high'
tprnfor=.true.
tstress=.true.
pseudo_dir = '~/qe-6.8/pseudo'
forc_conv_thr=1.0d-5
outdir='./tmp'
/
&SYSTEM
ibrav= 0,
nat= 40,
ntyp= 2,
occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
ecutwfc = 160,
ecutrho = 800,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7d0
diagonalization = 'cg'
/
&IONS
ion_dynamics='bfgs'
/
&CELL
press_conv_thr=0.1
/
ATOMIC_SPECIES
***
CELL_PARAMETERS (angstrom)
***
ATOMIC_POSITIONS (crystal)
***
K_POINTS {automatic}
***
Dr Haoran
Xinjiang University, Urumqi
18/4/2024
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