Dear Wien2k users,
I have a question concerning the direction of the Electric field applied
using the zig-zag potential (via case.in0).
Following the paper of Stahn et al, PHYSICAL REVIEW B, VOLUME 63, 165205
(2001), Page 7, Fig. 7 one can see that:
- corresponding to the descending Vext ramp one has a negative E field
(with respect to the direction of the supercell c axis).
- vice-versa, correspondig to the ascending Vext ramp one has a pozitive
E field.
This representation is a bit counter-intuitive, because from E=-dV/dz
one would expect opposite E field sign...
However, analysis of results some calculations I have performed for E
field applied to a supercell with Au3ML/Fe5ML/MgO3ML/vaccum(half of
cell) would confirm the E field convention from the paper of Stahn.
Is the same convention implemented in Wien2k?
Additionally, could you provide some clarification about the E field
sign in wien2k (with respect to the z axis of the supercell), in the
user guide (lapw0 section) the E field direction is not discussed.
Everithing about the Vext amplitude is clear: moreover, from
case.output0 one can extract and plot the voltage ramp, but still... no
ideea about EFIELD direction (sign).
With thanks in advance,
C. Tiusan
--
__________________________________________________________________
| Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN |
|--------------------------------------------------------------- |
| |
| Department of Physics and Chemistry |
| Technical University of Cluj-Napoca |
| |
| Center of Superconductivity, Spintronics and Surface Science |
| Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA |
| |
| Tel: +40-264-401-465 Fax: +40-264-592-055 |
| Cell: +40-732-893-750 |
| e-mail: coriolan.tiu...@phys.utcluj.ro |
| web: http://www.c4s.utcluj.ro/ |
|_______________________________________________________________ |
| |
| Senior Researcher |
| National Center of Scientific Research - FRANCE |
| e-mail: coriolan.tiu...@ijl.nancy-universite.fr |
| web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html |
|_________________________________________________________________|
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