[Wien] Interstitial charge in Supercell

[alpa dashora]

Dear Wien2k users,


I am trying to learn the super cell calculation using Wien2k code. I have
tried the super cell calculation for MgO. I have successfully made the super
cell. I have also compared the band gap of super cell calculation and simple
calculation, both are nearly equal. In case of charge density in case.scf
file, charge of Mg and O atom in supercell calculation is same as obtained
in the simple calculation but the interstitial charge is increased with
large amount.



In MgO.scf:



       CHARGES OF NEW CHARGE DENSITY

:NTO  : TOTAL   INTERSTITIAL CHARGE=  *1.3513408*

:NTO001: TOTAL   CHARGE IN SPHERE  1 (Mg) = 10.4017583

:NTO002: TOTAL   CHARGE IN SPHERE  2  (O) =  8.2468982



In super.scf



       CHARGES OF NEW CHARGE DENSITY

:NTO  : TOTAL   INTERSTITIAL CHARGE= *11.0052414*

:NTO001: TOTAL   CHARGE IN SPHERE  1 (Mg) = 10.3769756  Multiplicity=1

:NTO002: TOTAL   CHARGE IN SPHERE  2 (Mg) = 10.3769756  Multiplicity=1

:NTO003: TOTAL   CHARGE IN SPHERE  3 (Mg) = 10.3769651  Multiplicity=6

:NTO004: TOTAL   CHARGE IN SPHERE  4 (O)  =  8.2472885  Multiplicity=6

:NTO005: TOTAL   CHARGE IN SPHERE  5 (O)  =  8.2474031  Multiplicity=6



-- 
Alpa Dashora

Research Student
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