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:
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'
/
ibrav= 0,
nat= 40,
ntyp= 2,
occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
ecutwfc = 160,
ecutrho = 800,
/
conv_thr = 1.0d-8
mixing_beta = 0.7d0
diagonalization = 'cg'
/
ion_dynamics='bfgs'
/
press_conv_thr=0.1
/
ATOMIC_SPECIES
***
CELL_PARAMETERS (angstrom)
***
ATOMIC_POSITIONS (crystal)
***
K_POINTS {automatic}
***
Dr Haoran
Xinjiang University, Urumqi
18/4/2024
___
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
