<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear all,<br>
<br>
<span style="FONT-FAMILY: 돋움, Dotum, 굴림, Gulim, ">Jun-Ho Lee from
Korea Institute for Advanced Study, Seoul found a bug when he
wanted to use the gate-implementation, but the bug is actually
also there for using the external electric field via tefield =
.true. / dipfield = .true.<br>
<br>
It seems that the new XML implementation is not reading all input
parameters correctly - when the code is compile with the
-D__OLDXML flag, everything works as intended.<br>
<br>
I tested this with the QE v.6.2 from 26. Jan 2018 compiled with
GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18).<br>
Taking the dipole_example of PP. With the old XML format, the
potential plotted via "plot_num=11" includes the dipole correction
but not in the new XML format.<br>
(Note that one needs to change the run_example slightly otherwise
the potential is not plotted; adding a<br>
<br>
mv avg.dat ni+co.vpot-z<br>
mv avg.dat water.vpot-z<br>
<br>
at line 186 and 344, respectively.)<br>
</span><br>
The scf run itself works without problems, also restarting.<br>
I didn't have the time yet to check where the error occurs, but it
seems that it is only there in the pp.x run.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
</pre>
</body>
</html>