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.