On 18/04/2024 15:14, 孙昊冉 wrote:
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.
it means that the ionic optimization has not converged (see the header
of PW/src/run_pwscf.f90). You should look at the output for more information
Paolo
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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
