Provide a indmc file as for lda+u (d-states and 0 0 at the end)
On 01/03/2018 12:02 PM, Stefaan Cottenier wrote:
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
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P.Blaha
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