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