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

[Pietro Delugas]

Hi Giovanni

this should be the same problem discussed in the issue section of gitlab

     https://gitlab.com/QEF/q-e/issues/5

this should be fixed in the develop branch of qe about a month ago.

If you could check that it is so also for your case it  would of great 
help.

You can also post your inputts in above mentioned of gitlab, an I try to 
check.

   Pietro

On 18/04/2018 12:47, Giovanni Cantele 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 <mailto: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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