[Wien] energy per unit cell

[shamik chakrabarti]

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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