[Wien] Slab calculation for FeS2

[alpa dashora]

Dear Wien2k Users,



I am trying to perform slab calculation of FeS2 in (0 0 1) direction. I have
used a= 10.2347 bohr and vacuum=25 bohr. The value of c, taken by the
program, is 86.4035 bohr (=3*10.2347+25+3*10.2347). I would like to ask some
question about the structure file (as enclosed):



   1. How the thickness of slab will be decided?
   2. How many layers will be considered in the present structure file?
   3. How many layers will be sufficient to perform the calculation?
   4. Substitution of other atom (say Si) at Atom No. 11 and 14 can be
   considered as substrate for the slab?

Thanking you,

 --
Alpa Dashora
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