[Wien] Question regarding supercell

[shamik chakrabarti]

Dear wien2k users,

   I have a question regarding supercell calculation. The question is that
whether calculation of an unit cell, and its analogue 2x1x1 supercell, 3x1x1
supercell, 4x1x1 supercell or say 4x2x1 supercell all will give the same
properties?...that is if we increase the number of units anisotropically in
three directions whether the properties remain same as in the basic unit
cell (1x1x1 unit cell)?......Specially we also want to know whether
properties for 2x1x1 cell can be taken as same corresponding to 1x1x1 unit
cell (for each case we want target lattice to be primitive).

Of course, 1x1x1 supercell with target lattice primitive will always give
the same properties as the basic unit cell (with a particular space group).

Any response in this regard will be very helpful for us.

with regards,



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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