[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


More information about the Wien mailing list