[Wien] Freestanding Pb slab calculation

[Laurence Marks]

So many things....

0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3
crystal, 1/3 vacuum.
1. Don't ignore the changes Wien2k suggests -- use them
2. You will need to do a minimization of the positions before you can
look at the band structure.
3. Use a centro-symmetric structure, it avoids many potential pitfalls
as well as being faster.
4. Not sure what your RMT's are, but 5.0 for RKMAX if you have RMT's
of 2.0 (or larger) is really small.
5. I recommend using a smaller TEMP term (0.0018, i.e. room
temperature). A larger value was useful for the old mixer but is no
longer so useful.
6. I strongly recommend using TEMPS, not TEMP as TEMPS is
variationally correct and TEMP is not. This will avoid some possible
problems during minimizations.

There are probably more, but this will get you started.....

2010/9/7 Bartosz Slomski <bartosz.slomski at psi.ch>:
> Dear users,
>
> I am trying to calculate the band structure of a free standing Pb slab
> of 6 ML thickness and 12 ML of vacuum for different lattice parameter.
> Starting with a =4.95 Å the SCF cylce converges, but  my band structure
> along M-G-M looks strange, thats why I need help in order to fix the
> problem.
>

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.