[Wien] zigzag potential interpretation

[Stefaan Cottenier]

> Run    x lapwdm -so -up
> 
> and look at the spin and orbital moments (vectorial) of the atoms there.

Hello Peter,

See underneath. I don't see vectorial information in there. The two atoms shown are the 'left' and 'right' surface (i.e. with moments pointing into the bulk and into the vacuum), and the two orbital moments are exactly identical (consistent with sgroup/initso, which would have made these two surfaces equivalent right away). Which is what I don't understand.

Stefaan


Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of <X>, X=c*Xr(r)*Xls(l,s)
  Xr(r)    =           I
  Xls(l,s) = L(dzeta)
  c=  1.00000
  atom   L        up          dn         total
 irtest           1           1   2.2199999999999989
:XOP001  0    0.000000    0.000000    0.000000    0.000000
:XOP001  1   -0.001531    0.001217   -0.000313    0.000000
:XOP001  2   -0.010694    0.104042    0.093349    0.000000
:XOP001  3   -0.000044   -0.000228   -0.000274    0.000000
:XOP001  4    0.092763   total
 irtest           1           2   2.2199999999999989
:XOP002  0    0.000000    0.000000    0.000000    0.000000
:XOP002  1   -0.001531    0.001217   -0.000313    0.000000
:XOP002  2   -0.010694    0.104043    0.093349    0.000000
:XOP002  3   -0.000044   -0.000228   -0.000274    0.000000
:XOP002  4    0.092763   total