[QE-users] [SPAM] about relax-structure issue

[Paolo Giannozzi]

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