[Wien] WFPRI option with spin-orbit coupling

Victor Pardo victorpardocastro at gmail.com
Thu Feb 14 17:38:50 CET 2013


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
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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