[Wien] One further modification for lattices that have inversion symmetry???
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Thu May 8 18:32:48 CEST 2008
Dear WIEN2k users:
I'm writing a program for extarcting the wave functions. I have a question about the data in case.output1 . I read in Singh's book that "One Further modification is needed when using local orbital extension for lattices that have inversion symmetry. In this case the origin is normally chosen at an inversion center so that the secular equations become real. In order to exploit this with local orbitals, linear combinations that transform like planewaves must be used.These can be constructed simply by attaching the local orbitals to fictitious planewaves. This requires use of N planewaves, where N is the total number of local orbitals in the calculation."
So I know that the coefficients of fictitious plane waves are printed in case.output1 . But I want to know that are the coefficients for inside the spheres in the case.almblm multiplied into these coefficients of fictitious plane waves or sould I do this multiplication myself?
--
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
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