[Wien] PW-coefficients & local orbitals
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Mon Mar 24 07:25:32 CET 2008
Dear Users of Wien2k;
In the previouse E-Mail I understood that some of the PW-coefficients that print into case.output1 for repeated reciprocal lattice vectors are for local orbitals.
(the local orbitals have an attached phase factor (described by a reciprocal lattice vector,
which is printed).
but I don't know why the local orbitals have PW-expansion coefficients? when I want to extract the wave functions inside the muffin-tin spheres what should I do with these coefficients? ( the coefficients of local orbitals are printed into case.almblm . What should I do?)
--
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731
Mobile: +98913-2111369
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