[Wien] Slab calculations

[Bartosz Slomski]

Dear users,

in order to safe computational time I would like to aks you about a good 
strategy to perform slab calculations.
The goal is to calculate Pb slabs with different lattice constants 
taking SOI into account because of the high Z.

So far I generated a slab of 20 bohr thickness seperated by 30 bohr of 
vaccum (using octave) and run the initialization procedure.

My first question is about the initialization of the structure. Should I 
allow to lower the number of inequivalent atoms lets say from 24 to 3 
and how many k-points should I at leaset choose.


In my first calculation I ran the SFC cylcle with 100 k points and 
without inversion symmetry. It takes nearly 3 hours per one cylcle 
without spin-orbit.

After that I would like to include spin-orbit and run the SFC cyle again.

Thanks for every hint on this topic.

With best regards,

Bartosz



-- 
Bartosz Slomski
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Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
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Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824