[Wien] meaning of G vectors for local orbitals
katrusiat
katrusiat at yandex.ru
Tue Oct 20 16:28:30 CEST 2009
Dear Wien2k community, dear Prof. Blaha,
What is the meaning of the lattice vectors G for local orbitals? The local orbitals have nothing to do
with the plane waves that are characterized by G, but still when the expansion coefficients
for the eigenvectors are made written in case.output1, one can see that each local orbital has a corresponding G.
For instance, for the userguide example TiC:
0 0 0
-0.697973 0.000000 0.000000 0.000000 -0.002222 0.000000 0.000000 0.000000 0.000000 REALPART
-1 -1 -1
0.000000 0.001306 -0.000071 0.007838 0.000000 0.000000 0.000000 0.000000 0.083386 REALPART
1 -1 -1
0.000000 0.003939 0.005111 -0.004638 0.000000 0.000000 0.000000 0.000000 -0.044888 REALPART
-1 1 -1
0.000000 -0.003836 0.006109 -0.003333 0.000000 0.000000 0.000000 0.000000 0.028094 REALPART
0 0 0
0.007391 0.000000 0.000000 0.000000 -0.010230 0.000000 0.000000 0.000000 0.000000 REALPART
is the list of expansion coefficients for LO's for the first ten energy eigenvalues. The G vectors are listed in the left.
Thank you very much,
Kateryna Foyevtsova
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