[Wien] [Wien2k Users] Number of atoms in Unit Cell:case.outputsgroup or case.outputd

[Rocquefelte]

If you consider your system: alpha-Pu. You have 8 inequivalent atoms and 
each have a multiplicity of 2 meaning that you have 16 atoms in the unit 
cell.
So case.outputsgroup gives the number of atoms in the cell while 
case.outputd gives the number of inequivalent atoms in the unit cell.

Regards

Xavier


In the case of case.outputsgroup this number indicate the number of 
atoms in the unit cell (inequivalent and equivalent).

Ghosh SUDDHASATTWA a écrit :
>
> Dear Wien2k users,
>
> I want to know if the number in line in case. outputsgroup
>
> ======No. of atoms in unit cell
>
>  
>
> Or the number in the line in case.outputd
>
> NO. OF ATOMS IN UNIT CELL
>
> has to be used for the calculation of ENE in Ry/atom
>
>  
>
> For example, in case of alpha-Pu,
>
> case.outputsgroup shows 16
>
> case.outputd shows 8
>
>  
>
> Which one do I have to choose?
>
>  
>
>  
>
>  
>
>  
>
> ------------------------------------------------------------------------
>
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