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

[Giovanni Cantele]

Hi, thanks for your response. However, I do not think this is the problem, because
you can add a dipole correction in the cases where, for example, you are dealing with an asymmetric
slab introducing a spurious dipole due to periodic boundary conditions. 
eamp is needed when you what to introduce a “physical” electric field, that is, run simulations in the presence
of the electric field, and this is not my case.

Thanks,

    Giovanni

> On 18 Apr 2018, at 13:02, Manoar Hossain <manoarphy at niser.ac.in> wrote:
> 
> 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 <mailto: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 <http://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 <http://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 <http://www.researcherid.com/rid/A-1951-2009>
> Web page: http://people.fisica.unina.it/~cantele <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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-- 

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
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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