[Wien] energy per unit cell

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

[Wien] energy per unit cell

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

[Wien] energy per unit cell

Dear Stefaan Sir, Thank you for your response. Yes I have also forgotten that I have done volume optimization of bcc Fe and fcc Ni some days earlierand the optimized volume actually corresponding to 1/2 of bcc volume and 1/4 of fcc volume for the respective cases and