Dear Ghadiyali,
the values of emaxpos and eopreg should be chosen such that the dipole
is within the vacuum region of your system.
For example, if the 2D system is centered around z = 0, eamp = 0.49 and
eopreg 0.02 are a reasonable choice. In the end, you need to check that
the density is not overlapping with the dipole by plotting the charge
density (pp.x with plot_num=0) and the total potential (pp.x with
plot_num=1 or 11). The value of eopreg depends on the size of your unit
cell and the number of real-space points in the z-direction. I think
that within the distance of emaxpos and emaxpos+eopreg there should be
at least a few grid points.
Regards
Thomas
On 11/02/17 09:34, Mohammed Ghadiyali wrote:
Dear all,
I intend to do calculations on a bilayer system with
perpendicular electric field applied to it, as per the documentation
and few forum post I am required to do following modifications:
&CONTROL
tefield = .true.,
dipfield = .true.,
&SYSTEM
emaxpos = 0.5D0,
eopreg = 0.1D0,
edir = 3, ! To set z direction
eamp = 0.0105,
But I not sure as how to select the values of emaxpos and eopreg, can
any one inform as how it is required to be set.
Regards,
Ghadiyali Mohammed Kader,
Research Scholar,
Dept. of Physics,
University of Mumbai.
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
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: [email protected]
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
