um] nonmagnetic solution of bct Fe
>
> Dear all users,
>
> I am trying to do some test calculation of Fe, actually, bct Fe, with
> pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic
> state --- the total magnetic moments is ZERO.
>
> However, the i
Dear all users,
I am trying to do some test calculation of Fe, actually, bct Fe, with
pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic
state --- the total magnetic moments is ZERO.
However, the input file works for bcc Fe and FePt, at least I could get
Ferromagnetic states
Hi,
Your input file is controversional.
First you specify ibrav=7 (bct), but then you require
that there are two atoms in the unit cell.
> ATOMIC_POSITIONS
> Fe 0.0 0.0 0.0
> Fe 0.5 0.5 0.5
That is not correct, with ibrav=7 you should specify
only one Fe atom, (0,0,0).
The atomic positions
