Green’s Function at Matsubara Frequencies
lsms can write out the Green’s function at the Matsubara frequencies. To do this, set the mode and the required temperature
lsmsMode = "gf_out"
temperature = <Temperature in Kelvin>
The relevant energy points are given by
\[E_n = E_F + \pi ik_B T(2n + 1)\]
To generate these energy points, we need to set the appropriate contour in the input file
energyContour.grid=4
energyContour.npts= <number of points>
lsms will generate output files of the form greens_functions_<atom index>.out
, containing the local Green’s function in blocks for each energy. There are five columns in each energy block
Spin index
L = (l,m) index
L’ = (l’,m’) index
Real part of G(L,L’)
Imaginary part of G(L,L’)