[QE-users] possible little bug in post-processing + electric field ?

[Manoar Hossain]

Hi,


Your eamp=0.0 that's why you are getting zero fields.





Thanks and Regards,

On Wed, Apr 18, 2018 at 4:17 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Dear all,
>
> I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric
> field potential (if present) (plotnum=12), in the presence of
> dipole correction. However, after successfully accomplishing the pw.x run,
> I find that that the sawtooth potential saved by pp.x is
> everywhere zero and the following message appears in the output of pp.x:
>      Message from routine punch_plot:
>      e_field is not calculated
>
> However, if using 5.4.0 with the SAME input files, the output of pp.x
> says, for example (in a sample run)
>      Calling punch_plot, plot_num =  12
>
>      Adding external electric field
>
>      Computed dipole along edir(3) :
>         Dipole               -0.0216 Ry au,         -0.0550 Debye
>         Dipole field         -0.0000 Ry au
>
>         Potential amp.        0.0014 Ry
>         Total length         17.9524 bohr
>
>
> I realise that since 5.4.0 the format of some (or maybe all) files within
> outdir has changed, because for example
> in 5.4.0 I find data-file.xml that contains a line such as
>  <HAS_ELECTRIC_FIELD type="logical" size="1">
> T
>     </HAS_ELECTRIC_FIELD>
> that is present NOWHERE in the filed saved by pw.x 6.2. On the other hand,
> other fields of xml files, such as field_direction
> or maximum_position are present in the outputs of both 6.2 and 5.4.0 even
> though with slightly different formats.
>
>
>
> Just to let someone try if I’m incorrectly using pp.x or if a possible bug
> has been introduced from 5.4.0 to 6.2, this is a sample, quick
> run that reproduces the error:
>
> ================ prova.scf.in
> &CONTROL
>     calculation  = 'scf'
>     title        = 'prova'
>     restart_mode = 'from_scratch'
>     outdir       = './tmp/'
>     prefix       = 'prova'
>     pseudo_dir   = './'
>     tefield      = .true.
>     dipfield     = .true.
> /
> &SYSTEM
>     ibrav        = 1
>     a            = 10.0
>     nat          = 1
>     ntyp         = 1
>     ecutwfc      = 20
>     occupations  = 'smearing'
>     smearing     = 'mv'
>     degauss      = 0.015
>     edir         = 3
>     eamp         = 0.0
>     emaxpos      = 0.638889
>     eopreg       = 0.05
> /
>  &ELECTRONS
> /
> ATOMIC_SPECIES
>          O    15.9994     O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS { crystal }
> O     0.0   0.0   0.0
> K_POINTS { gamma }
>
>
>
>
> ================ prova.pp.in
> &INPUTPP
>     prefix        = 'prova'
>     outdir        = './tmp/'
>     filplot       = 'prova.pp'
>     plot_num      = 12
> /
>
>
>
> Could you please give me an advice on whether I’m using in the wrong way
> pp.x or there is an issue in
> 6.2 versus 5.4.0? If the latter applies, is the problem only related to
> pp.x or it affects also the results of
> scf/relax runs?
>
> Thanks in advance,
>
>     Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
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>



-- 
Manoar Hossain
Research Scholar
School of Physical Sciences
National Institute of Science Education and Research (NISER)
Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
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