[Wien] Interstitial charge in Supercell

[Peter Blaha]

Of course your unit cell volume is 8 times larger, thus your 
interstitial charge is 8 time larger too.

alpa dashora schrieb:
> 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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> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------