Home Forums magnetism long-range magnetic order Task 1 (QE)

Viewing 1 post (of 1 total)
  • Author
    Posts
  • #10349
    davide.a
    Participant

    With QE, by setting the conventional BCC cell, and defining the two atom in the minimal basis as V1, V2 with initial opposite magnetizations (+/- 1), I obtained:

    ! total energy = -492.15143748 Ry
    total magnetization = 0.00 Bohr mag/cell
    absolute magnetization = 3.34 Bohr mag/cell

Viewing 1 post (of 1 total)
  • You must be logged in to reply to this topic.
Scroll to Top