You are absolutely correct, also the magnetic field breaks periodic
symmetry. In addition, it is even much MORE complicated than an electric
field, because it is gauge-dependent, (origin)
The magnetic field acts an both, the spins (via Vxc up/dn, and this is
included correctly), and on
Sorry, my mistake. I thought you are using an electric field.
As was said before, you need bigger fields
Am 10.07.2013 19:12, schrieb majid yazdani:
Dears Prof. Blaha and Martin Pieper
Thanks for your reply
I use the unit cell for my calculations. Is this similar to the electric field?
Dear Majid Yazdani,
since you indicate that you are looking for effects of the magnetic
field in the DOS, or maybe in a spaghetti band structure plot, my guess
is that you are looking in the wrong place. The energy differences are
VERY small (calculate the energy of a moment of 1 Bohr
And: did you use a supercell ???
The field is of zig-zag shape to have periodic boundary conditions.
On 07/10/2013 05:06 PM, pieper wrote:
Dear Majid Yazdani,
since you indicate that you are looking for effects of the magnetic
field in the DOS, or maybe in a spaghetti band structure plot, my
Dears Prof. Blaha and Martin Pieper
Thanks for your reply
I use the unit cell for my calculations. Is this similar to the electric
field?
When I grep the MMTOT see that it changes. But I want to see the electronic
structure changes.
When I use this method for other cases in both FM and AFM
Dear Majid Yazdani.
As for the unit cell: I never did the Ce example, but you should
consider how the field you applied fits into local symmetries.
As for the electronic structure changes: Apply a field B0 large enough
to have g*mu_B*B0 E_convergence of your SCF. When you calculate the
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