rspauli.1

Pauli spin matrices expressed in terms of the MLWF basis set.

In collinear magnetic calculations without SOC there are two files: rspauli.1 and rspauli.2 for spin 1 and spin 2, respectively. Otherwise, there is only rspauli.1.

Here is an example of how the first few lines in rspauli.1 may look like:

 -6   2   2   1   1   1          -0.00000000          -0.00000000
-6   2   2   1   1   2           0.00000000          -0.00000000
-6   2   2   1   1   3          -0.00000646          -0.00000000
-6   2   2   2   1   1           0.00000000          -0.00000000
-6   2   2   2   1   2          -0.00000000           0.00000000
-6   2   2   2   1   3          -0.00000000           0.00000266
-6   2   2   3   1   1          -0.00000000          -0.00000265
-6   2   2   3   1   2          -0.00000132          -0.00000000
-6   2   2   3   1   3           0.00000000          -0.00000000
-6   2   2   4   1   1          -0.00000719          -0.00000000


The first three indices describe the lattice vector R. Indices 4 and 5 describe the bands n and m, respectively. Index 6 describes the spin component s.