[Wien] zigzag potential interpretation
Laurence Marks
L-marks at northwestern.edu
Wed Jan 3 13:23:39 CET 2018
The equivalence may be related to how -so is implemented, with an implicit
time-reversal for some symmetry operations. You may have to dig through the
code to see if the vector values being output are time forward or backwards.
Concerning the zig-zag potential, you can put -999 for IFIELD in case.in0
and it gives more information. It is not ideal, and I agree that some more
specifics would be useful. It may also be useful to add others such as a
straight ramp with a discontinuity at z=0 and some rewrites to add
potentials along x/y (as sometimes from symmetry Wien2k will switch the
long axis).
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Jan 3, 2018 5:27 AM, "Stefaan Cottenier" <Stefaan.Cottenier at ugent.be>
wrote:
> > Provide a indmc file as for lda+u (d-states and 0 0 at the end)
>
> OK, done that, and now I see the vectorial information. Which confirms the
> same picture as ever before: these two surfaces are fully equivalent. The
> question remains: why...?
>
> :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.09334 PROJECTION ON M
> 0.09334
> :SPI001: SPIN MOMENT: 0.00000 0.00000 3.00530 PROJECTION ON M
> 3.00530
>
> :ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.09334 PROJECTION ON M
> 0.09334
> :SPI002: SPIN MOMENT: 0.00000 0.00000 3.00531 PROJECTION ON M
> 3.00531
>
> Stefaan
>
>
>
> > 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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