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

[Rocquefelte]

Definitely, it is quite difficult to respond to your question which is 
not clearly stated.
What are you doing, and what problem are you facing? And are you sure 
that you really need the wien-list to solve it?

Sometimes the best way to progress is to try to solve the problem 
yourself  before thinking to send an email to the wien-list.

Regards

Xavier


Ghosh SUDDHASATTWA a écrit :
>
> Dear Xavier,
>
> Thanks for the reply.
>
> I have understood this even before I posted this question. But I 
> wanted to know which one would be used for the Ry/atom conversion (8 
> or 16).
>
> I am a little confused as both the lines mention the same thing "No. 
> of atoms in the unit cell"
>
>  
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> ------------------------------------------------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at 
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of 
> *Rocquefelte
> *Sent:* Friday, March 12, 2010 7:09 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] [Wien2k Users] Number of atoms in Unit 
> Cell:case.outputsgroup or case.outputd
>
>  
>
> 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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>
> ------------------------------------------------------------------------
>
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>  
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