<div dir="auto">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.<div dir="auto"><br></div><div dir="auto">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).<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Jan 3, 2018 5:27 AM, "Stefaan Cottenier" <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">> Provide a indmc file as for lda+u (d-states and 0 0 at the end)<br>
<br>
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...?<br>
<br>
:ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.09334 PROJECTION ON M 0.09334<br>
:SPI001: SPIN MOMENT: 0.00000 0.00000 3.00530 PROJECTION ON M 3.00530<br>
<br>
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.09334 PROJECTION ON M 0.09334<br>
:SPI002: SPIN MOMENT: 0.00000 0.00000 3.00531 PROJECTION ON M 3.00531<br>
<br>
Stefaan<br>
<br>
<br>
<br>
> On 01/03/2018 12:02 PM, Stefaan Cottenier wrote:<br>
> >> Run x lapwdm -so -up<br>
> >><br>
> >> and look at the spin and orbital moments (vectorial) of the atoms there.<br>
> ><br>
> > Hello Peter,<br>
> ><br>
> > See underneath. I don't see vectorial information in there. The two atoms<br>
> shown are the 'left' and 'right' surface (i.e. with moments pointing into the<br>
> bulk and into the vacuum), and the two orbital moments are exactly identical<br>
> (consistent with sgroup/initso, which would have made these two surfaces<br>
> equivalent right away). Which is what I don't understand.<br>
> ><br>
> > Stefaan<br>
> ><br>
> ><br>
> > Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<br>
> > Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br>
> > Xr(r) = I<br>
> > Xls(l,s) = L(dzeta)<br>
> > c= 1.00000<br>
> > atom L up dn total<br>
> > irtest 1 1 2.2199999999999989<br>
> > :XOP001 0 0.000000 0.000000 0.000000 0.000000<br>
> > :XOP001 1 -0.001531 0.001217 -0.000313 0.000000<br>
> > :XOP001 2 -0.010694 0.104042 0.093349 0.000000<br>
> > :XOP001 3 -0.000044 -0.000228 -0.000274 0.000000<br>
> > :XOP001 4 0.092763 total<br>
> > irtest 1 2 2.2199999999999989<br>
> > :XOP002 0 0.000000 0.000000 0.000000 0.000000<br>
> > :XOP002 1 -0.001531 0.001217 -0.000313 0.000000<br>
> > :XOP002 2 -0.010694 0.104043 0.093349 0.000000<br>
> > :XOP002 3 -0.000044 -0.000228 -0.000274 0.000000<br>
> > :XOP002 4 0.092763 total<br>
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> ><br>
><br>
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><br>
> P.Blaha<br>
> ------------------------------<wbr>------------------------------<wbr>--------------<br>
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