[QE-users] Magnetic moment

[Paolo Giannozzi]

On 5/10/24 08:52, VISHVA JEET ANAND via users wrote:
> Dear users
> 
> I try to calculate magnetic moment for Fe(bcc) stracture, but i found 
> 0.00 bohr mag both total and absolute. Here i attached my input file 
> please suggest why magnetic moment is found 0.00
because your structure is wrong: it has two very close Fe atoms (at 0.33 
A). The bcc structure has either a bcc lattice (ibrav=3) and one atom in 
the unit cell (primitive cell), or a simple cubic lattice (ibrav=1) and 
two atoms in the unit cell, one at 000 and one at 1/2,1/2,1/2 in lattice 
parameter units (conventional cell)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216