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 <[email protected]> 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: [email protected] <mailto:[email protected]> >> 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> >> >> >> >> _______________________________________________ >> users mailing list >> [email protected] <mailto:[email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users> > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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: [email protected] 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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