[Wien] Freestanding Pb slab calculation

[Laurence Marks]

Oh, and use 120 (not 60) for the angle, avoids more problems apart
from being correct (60 is wrong!)

On Tue, Sep 7, 2010 at 9:20 AM, Laurence Marks <L-marks at northwestern.edu> wrote:
> 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.
>



-- 
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.