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

[Giovanni Cantele]

Dear Pietro,

thank you for your helpful answer. Indeed, with q-e-master downloaded from gitlab it works!

Giovanni

> On 18 Apr 2018, at 13:09, Pietro Delugas <pdelugas at sissa.it> wrote:
> 
> Hi Giovanni 
> this should be the same problem discussed in the issue section of gitlab 
>     https://gitlab.com/QEF/q-e/issues/5 <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 <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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-- 

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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