[Wien] Freestanding Pb slab calculation

[Bartosz Slomski]

Dear Mr Marks,

thank you for the fast replay. I have general questions regarding your 
points.

ad0) I will try several configurations. The main point is that between 
the slabs the charge density must be zero in order to avoid interaction 
between the surfaces.

ad2) As fas as I understand the minimization of positions will change 
the distances between the atoms and thus the orbital overlap.
But, I will check, if the distance between the atoms will lead to a 
change of the bandstructure.

Thanks and best regards,

Bartosz



Laurence Marks 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.
>>
>>     
>
>   


-- 
Bartosz Slomski
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Swiss Light Source, Paul Scherrer Institut
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Physik-Institut, Universität Zürich
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