[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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