[QE-users] [QE-user] Problems when running pp.x

Thanh-Nam Huynh namhuynh090595 at gmail.com
Thu Aug 20 05:11:27 CEST 2020


Dear Pietro,

Thank you for response. Here is the input for the scf calculation:

&CONTROL
  calculation='relax',
  restart_mode='from_scratch',
  outdir='.',
  prefix='LVO_slab_opt',
  pseudo_dir='.',
  verbosity='low',
  tprnfor=.true.,
  tstress=.true.,
  forc_conv_thr=1d-03,
  nstep=100,
/

&SYSTEM
  ibrav = 0
  A =    7.80966
  nat = 88
  ntyp = 3
  ecutwfc=50,
  ecutrho=500,
  input_dft='pbe',
  nspin=2,
  occupations='smearing',
  smearing='mv',
  degauss=0.05d0,
  starting_magnetization(3) = 0.5,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_mode='local-TF',
  mixing_beta=0.3d0,
/

&IONS
  ion_dynamics='bfgs',
/

&CELL
  cell_dynamics='bfgs',
/

CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000
  0.002881883671749   1.000000000000000   0.000000000000000
  0.000000000000000   0.000000000000000   3.918854341930378

ATOMIC_SPECIES
   V   50.94150   V.pbe-spnl-kjpaw_psl.1.0.0.UPF
   O   15.99900   O.pbe-n-kjpaw_psl.1.0.0.UPF
  La  138.90500  La.pbe-spfn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
La   0.516824000000000   0.512891000000000   0.127471000000000 0 0 0
La   0.016824000000000   0.012891000000000   0.127471000000000 0 0 0
La   0.016824000000000   0.012891000000000   0.382412000000000 0 0 0
La   0.516824000000000   0.512891000000000   0.382412000000000 0 0 0
La   0.987109000000000   0.483176000000000   0.000000000000000 1 1 1
La   0.487109000000000   0.983176000000000   0.000000000000000 1 1 1
La   0.487109000000000   0.983176000000000   0.254941000000000 0 0 0
La   0.487109000000000   0.983176000000000   0.509883000000000 1 1 1
La   0.987109000000000   0.483176000000000   0.254941000000000 0 0 0
La   0.987109000000000   0.483176000000000   0.509883000000000 1 1 1
La   0.012891000000000   0.516824000000000   0.127471000000000 0 0 0
La   0.512891000000000   0.016824000000000   0.127471000000000 0 0 0
La   0.512891000000000   0.016824000000000   0.382412000000000 0 0 0
La   0.012891000000000   0.516824000000000   0.382412000000000 0 0 0
La   0.483176000000000   0.487109000000000   0.000000000000000 1 1 1
La   0.983177000000000   0.987109000000000   0.000000000000000 1 1 1
La   0.983177000000000   0.987109000000000   0.254941000000000 0 0 0
La   0.983177000000000   0.987109000000000   0.509883000000000 1 1 1
La   0.483176000000000   0.487109000000000   0.254941000000000 0 0 0
La   0.483176000000000   0.487109000000000   0.509883000000000 1 1 1
 V   0.750000000000000   0.250000000000000   0.063735000000000 1 1 1
 V   0.250000000000000   0.750000000000000   0.063735000000000 1 1 1
 V   0.250000000000000   0.750000000000000   0.318677000000000 0 0 0
 V   0.750000000000000   0.250000000000000   0.318677000000000 0 0 0
 V   0.250000000000000   0.250000000000000   0.063735000000000 1 1 1
 V   0.750000000000000   0.750000000000000   0.063735000000000 1 1 1
 V   0.750000000000000   0.750000000000000   0.318677000000000 0 0 0
 V   0.250000000000000   0.250000000000000   0.318677000000000 0 0 0
 V   0.750000000000000   0.750000000000000   0.191206000000000 0 0 0
 V   0.750000000000000   0.750000000000000   0.446147000000000 1 1 1
 V   0.250000000000000   0.250000000000000   0.191206000000000 0 0 0
 V   0.250000000000000   0.250000000000000   0.446147000000000 1 1 1
 V   0.250000000000000   0.750000000000000   0.191206000000000 0 0 0
 V   0.250000000000000   0.750000000000000   0.446147000000000 1 1 1
 V   0.750000000000000   0.250000000000000   0.191206000000000 0 0 0
 V   0.750000000000000   0.250000000000000   0.446147000000000 1 1 1
 O   0.999749000000000   0.779127000000000   0.184001000000000 0 0 0
 O   0.499749000000000   0.279127000000000   0.184001000000000 0 0 0
 O   0.499749000000000   0.279127000000000   0.438943000000000 1 1 1
 O   0.999749000000000   0.779127000000000   0.438943000000000 1 1 1
 O   0.720873000000000   0.000251000000000   0.198411000000000 0 0 0
 O   0.720873000000000   0.000251000000000   0.453352000000000 1 1 1
 O   0.220873000000000   0.500251000000000   0.198411000000000 0 0 0
 O   0.220873000000000   0.500251000000000   0.453352000000000 1 1 1
 O   0.779127000000000   0.499749000000000   0.070940000000000 1 1 1
 O   0.279127000000000   0.999749000000000   0.070940000000000 1 1 1
 O   0.279127000000000   0.999749000000000   0.325881000000000 0 0 0
 O   0.779127000000000   0.499749000000000   0.325881000000000 0 0 0
 O   0.000251000000000   0.220873000000000   0.056531000000000 1 1 1
 O   0.500251000000000   0.720873000000000   0.056531000000000 1 1 1
 O   0.500251000000000   0.720873000000000   0.311472000000000 0 0 0
 O   0.000251000000000   0.220873000000000   0.311472000000000 0 0 0
 O   0.500251000000000   0.720873000000000   0.198411000000000 0 0 0
 O   0.500251000000000   0.720873000000000   0.453352000000000 1 1 1
 O   0.000251000000000   0.220873000000000   0.198411000000000 0 0 0
 O   0.000251000000000   0.220873000000000   0.453352000000000 1 1 1
 O   0.779127000000000   0.499749000000000   0.184001000000000 0 0 0
 O   0.279127000000000   0.999749000000000   0.184001000000000 0 0 0
 O   0.279127000000000   0.999749000000000   0.438943000000000 1 1 1
 O   0.779127000000000   0.499749000000000   0.438943000000000 1 1 1
 O   0.220873000000000   0.500251000000000   0.056531000000000 1 1 1
 O   0.720873000000000   0.000251000000000   0.056531000000000 1 1 1
 O   0.720873000000000   0.000251000000000   0.311472000000000 0 0 0
 O   0.220873000000000   0.500251000000000   0.311472000000000 0 0 0
 O   0.999749000000000   0.779127000000000   0.070940000000000 1 1 1
 O   0.499749000000000   0.279127000000000   0.070940000000000 1 1 1
 O   0.499749000000000   0.279127000000000   0.325881000000000 0 0 0
 O   0.999749000000000   0.779127000000000   0.325881000000000 0 0 0
 O   0.779371000000000   0.725663000000000   0.000000000000000 1 1 1
 O   0.279371000000000   0.225663000000000   0.000000000000000 1 1 1
 O   0.279371000000000   0.225663000000000   0.254941000000000 0 0 0
 O   0.279371000000000   0.225663000000000   0.509883000000000 1 1 1
 O   0.779371000000000   0.725663000000000   0.254941000000000 0 0 0
 O   0.779371000000000   0.725663000000000   0.509883000000000 1 1 1
 O   0.274337000000000   0.720629000000000   0.127471000000000 0 0 0
 O   0.774337000000000   0.220629000000000   0.127471000000000 0 0 0
 O   0.774337000000000   0.220629000000000   0.382412000000000 0 0 0
 O   0.274337000000000   0.720629000000000   0.382412000000000 0 0 0
 O   0.725663000000000   0.279371000000000   0.000000000000000 1 1 1
 O   0.225663000000000   0.779371000000000   0.000000000000000 1 1 1
 O   0.225663000000000   0.779371000000000   0.254941000000000 0 0 0
 O   0.225663000000000   0.779371000000000   0.509883000000000 1 1 1
 O   0.725663000000000   0.279371000000000   0.254941000000000 0 0 0
 O   0.725663000000000   0.279371000000000   0.509883000000000 1 1 1
 O   0.220629000000000   0.274337000000000   0.127471000000000 0 0 0
 O   0.720629000000000   0.774337000000000   0.127471000000000 0 0 0
 O   0.720629000000000   0.774337000000000   0.382412000000000 0 0 0
 O   0.220629000000000   0.274337000000000   0.382412000000000 0 0 0

K_POINTS {automatic}
  6 6 1 0 0 0

And this is the pp.x input file:

&INPUTPP
  outdir='.',
  prefix='LVO_slab_opt',
  plot_num=11,
  filplot='LaO_9layer_15vac.pot',
/

&PLOT
  iflag=3,
  output_format=3,
/

Please have a look.

Regards,
Thanh-Nam

-- 
*Huynh Thanh-Nam*
Department of Materials Science and Engineering, Chungnam National
University
Yuseong-gu, Daejeon 34134, Korea
Tel: (+82) 010 5719 1521
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