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

[孙昊冉]

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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