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" <[email protected]> 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 > > > _______________________________________________ > > > Wien mailing list > > > [email protected] > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jsw3p55x0VF8Mc2tHWNiqw32z- > KjV4GIhIvQccnOKuc&s=VuRbBA1if-NOlRPteh_J1nab8UIi3DArWFmaxWW898M&e= > > > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2D&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jsw3p55x0VF8Mc2tHWNiqw32z- > KjV4GIhIvQccnOKuc&s=SYtM6OhWsg76_uYdxHufUVofyCuYVxtUEwO0WU2lYcA&e= > > archive.com/[email protected]/index.html > > > > > > > -- > > > > P.Blaha > > ------------------------------------------------------------ > -------------- > > Peter BLAHA, Inst.f. 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