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> > Ram?n y Cajal Fellow Phone: +34 881813960 > Applied Physics Department Universidade Santiago de Compostela - Spain > http://spin04.usc.es/vpardo/index.htm > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671