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: [email protected] <mailto:[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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