[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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