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

Pietro Delugas pdelugas at sissa.it
Fri Aug 21 11:25:46 CEST 2020


sorry I forgot to answer :-(

try to add nx ny and nz to the &plot namelist and  have care to run pp.x 
with one mpi task only.

Hope it solves your problem

Pietro

On 20/08/20 05:11, Thanh-Nam Huynh wrote:
>
> 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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