Electrical Resistivity
lsms can also calculate electrical resistivity from the Kubo-Greenwood equation. To do this, first perform a standard self-consistent calculation. Then copy the converged potential to the starting potential and copy the restart file
cp w_<systemid> v_<systemid>
cp i_lsms.restart i_lsms.dos
Change the mode to conductivity
lsmsMode="kubo"
Then run lsms
mpirun -np <number of MPI ranks> $LSMS_PATH/lsms i_lsms.kubo
The stdout will print the electrical resistivity in units of \(\mu\Omega\)-cm
TOTAL RESISTIVITY (in microOhm-cm)
412.992 -1.32721 -1.86057
0.540036 408.027 -0.912385
-2.64419 -0.598773 416.019
For a spin-polarized system, the spin up and down resistivities are calculated separately and the resistors are added in parallel.
RESISTIVITY SPIN 1 (in microOhm-cm)
289.029 -0.206822 0.193379
-0.222593 289.206 0.0590624
0.0231963 -0.48124 289.46
RESISTIVITY SPIN 2 (in microOhm-cm)
262.711 0.162251 -0.491042
-0.173043 261.377 0.476058
-0.993332 1.08469 262.733
TOTAL RESISTIVITY (in microOhm-cm)
137.621 -0.00159926 -0.0911053
-0.0977167 137.294 0.144432
-0.26754 0.190146 137.724
Currently the resistivity implementation is non-relativistic. A relativistic implementation will be added in the future.