[Q-e-developers] Bug report - new XML implementation does not read external field parameters properly
thomas.brumme at uni-leipzig.de
Mon Jan 29 14:35:04 CET 2018
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.
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.
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).
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.
(Note that one needs to change the run_example slightly otherwise the
potential is not plotted; adding a
mv avg.dat ni+co.vpot-z
mv avg.dat water.vpot-z
at line 186 and 344, respectively.)
The scf run itself works without problems, also restarting.
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.
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Tel: +49 (0)341 97 36456
email: thomas.brumme at uni-leipzig.de
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