[Wien] zigzag potential interpretation

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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