Magnetic moment storage and initial value

[Brice KENGNI ZANGUIM]

Is it possible to constrain the magnetic moment of every speciffic atom or let them relax duraing calcultation ?

Also, in which output file the magnetic moment are store ?

The variable 'bfcmt' is it related to the magnetic moment of each atoms ?

[mfechner]

--> Both is possible you may want to check the manual and further the provided examples --> within the elk folder!

--> Still in INFO.OUT (you should concentrate your questions in one thread of the forum!)

--> bfcmt is the local magnetic field applied on each muffin tin sphere. It breaks the symmetry and thus trigger spin-polarized solutions. In most cases small fields are enough but for some f-elements different field lead to different solutions due to the high multiplicity of the f multiplets.

happy computing
Michael

[Brice KENGNI ZANGUIM]

Thank mfechner.

I wan to be sure if i understand very good : so, since it is not a tru magnetic field, the variable bfcmt act like a Lagrange parameter that constran the magnetic moment on each atom to stay in a given direction, the more is the componen the more the magnetic moment will be constrain in this direction. But the modulus is determine by the solution of the spin polariza Khon-Sham equation.

Is it right ?

[mfechner]

Actually it is a ''true'' magnetic field and enters the kohn-sham equations by

B\cdot\sigma

do not confuse this ''initial'' field with the constraining fields, which are Lagarange parameters, if you perform computations for constrained magnetic moments. For all cases there should be examples provided with elk

best
Michael