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

  1. Spin index

  2. L = (l,m) index

  3. L’ = (l’,m’) index

  4. Real part of G(L,L’)

  5. Imaginary part of G(L,L’)