[Wien] WFPRI option with spin-orbit coupling

[Peter Blaha]

No, this is not possible by default.
One needs to modify   kptout.f in SRC_lapwso

Am 14.02.2013 17:38, schrieb Victor Pardo:
> Dear Wien2k users,
>
> is there anything similar to the WFPRI option in case.in1 file but
> applicable for the case of calculations with spin-orbit coupling so that
> one can obtain the coefficients for each reciprocal lattice vector and
> each eigenvalue just like it can be done for the eigenvectors before
> introducing spin-orbit coupling?
>
> I would like to see a list like this one copied from a case.output1 file
> with the WFPRI option:
>
>   RECIPROCAL LATTICE VECTORS
>
>                      1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY
> 5.ENERGY   6.ENERGY   7.ENERGY   8.ENERGY   9.ENERGY
>     0   0   0
>                     0.101950   0.000000   0.160405   0.000000
> -0.120602   0.000000  -0.034361   0.000000   0.112285       REALPART
>     0   0  -1
>                    -0.087840   0.035585   0.115820  -0.128347
>
>
> but for the eigenvectors calculated in lapwso, is this possible in a
> simple way?
>
> Thanks,
>
> Victor
>
>
> --
> Victor Pardo Castro            email: victor.pardo at usc.es
> <mailto:victor.pardo at usc.es>
> Ramón y Cajal Fellow           Phone: +34 881813960
> Applied Physics Department     Universidade Santiago de Compostela - Spain
> http://spin04.usc.es/vpardo/index.htm
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671