[Wien] energy per unit cell

[Stefaan Cottenier]

The total energy is always for as many atoms as there are positions 
lines in case.struct (and for the volume that is given under :VOL in 
case.scf, you will see this is 1/2 of the bcc cube). Hence, for your 
case the total energy is for 1 Li atom.

Stefaan


shamik chakrabarti wrote:
> Dear Wien2k users,
> 
>                                     I have a question regarding the 
> total energy per unit cell. I have calculated the total energy of bcc Li 
> and it comes out to be around 15 Ry. Now bcc Li contains two atoms / 
> unit cell but *in struct file there is only one atom* is shown after the 
> input and the atom is at (0,0,0). Another atom is generated by the bcc 
> symmetry.
> 
> In case of 20 atoms/unit cell calculation we have seen the struct file 
> contain 20 atoms (4 in equivalent atom). We conclude that the the total 
> energy is for all the 20 atoms shown in the struct file.
> 
> In bcc Li as there is only one atom can be seen in the struct file...my 
> question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li 
> atom?.........Any response will be appreciated. Thanks in advance.
> 
> With regards,
> 
> -- 
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be