The most basic thing you want to do is read the User Guide.
Especially sections on SO and orbital potentials (in my Wien2k 12.1
version sec. 4.5.5, 5.2.17 on initso_lapw, sec. 7.2 on orb, sec. 7.4 on
lapxwo, sec. 7.7 on lapwdm, the example fcc-Ni, sections 8.1, 8.2 on
tetra and qtl to plot
Dear Peter and Wien2k users,
For the spin-orbit case, when we run initso_lapw, we are prompted to
choose the moment direction
Please select the direction of the moment ( h k l )
I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight
different values.
In particular, when I
You must try different directions in order to find the magnetization
easy axis.
Such a direction is perhaps experimentally know in your case. Thus you
can check by considering few crystallographic directions.
Should I always use positive values for (h k l)?
Or should I choose (0 0 1) when I
Dear Xavier,
Thanks a lot for the suggestion.
When we say such a direction is perhaps experimentally known and we impose a
given direction in real-space for the magnetic moment moments when we specify
the (h k l) direction, do the magnetic moment mean the total magnetic moment,
which is the
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