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

[Ghosh SUDDHASATTWA]

Dear Xavier, 

Thanks for the reply and your suggestions. I checked with both the numbers
given in case.outputsgroup and case.outputd files. 

Actually, dividing ENE by number of nonequivalent atoms does not make sense
and dividing by the total number of atoms (16 in my case) gives the energy
in eV/atom units. 

 

Thanks again, 

Suddhasattwa 

 

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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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