[Pw_forum] V - cohesive energy

[Paolo Giannozzi]

Rafael Julian Gonzalez Hernandez wrote:

> 1) I found for V isolated atom:
>   
> !    total energy        = -27.27735288 Ry
>      total magnetization = 5.00 Bohr mag/cell
> [...]
> However, should I find a total magnetization = 3 in the isolated atom?

calculations on isolated atoms with plane waves are tricky.
Compare your results with what you get with the atomic code,
in which you can fix occupancies at will

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy