Syntax for noncollinear calculations and SOC

Here is an example:

  8  8 t
 1 -3  1  0  1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  2  0  1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  3  0  1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  4  0  1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  1  0  -1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  2  0  -1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  3  0  -1
   0.000000  0.000000  0.000000  0.000000 1.00
 1 -3  4  0  -1
   0.000000  0.000000  0.000000  0.000000 1.00

First line: Number of Wannier functions, Number of bands, nocosoc-switch. Here: 8, 8, T Now several blocks follow. One block for each Wannier function. Here 8 blocks. Each block has two lines. First line of the block: ind(nwf),lwf(nwf),mrwf(nwf),rwf(nwf),spi(nwf). ind: Index of atom, on which Wannier function is defined. lwf, mrwf: Specification of angular momentum. Our Convention for these numbers follows the one described in the wannier90 user guide. Here, we use (-3,1),(-3,2),(-3,3) and (-3,4), which specify four sp3 hybrides. See the wannier90 user guide for a list of all definitions. rwf specifies the radial part of the test orbitals. If rwf<0 the Fleur-radial wave functions with angular momentum (abs(rwf)-1) are used for all components of the test orbitals, no matter to what angular momentum they correspond. If rwf=0 Fleur-radial wave functions with angular momentum corresponding to the angular momentum of the test orbitals are chosen. rwf=0 is usually a good choice. rwf>0 chooses hydrogen orbitals. spi(nwf) specifies the spinor-component of the Bloch wave functions which is projected onto the defined test orbital. Second line of the block: alpha(nwf),beta(nwf),gamma(nwf),zona(nwf),regio(nwf). alpha,beta,gamma: Euler angles that rotate the orbitals defined in the first line of the block. zona, regio: Exact meaning depends on rwf. Zona specifies how radial and energy derivative are mixed. For hydrogen test functions it specifies how fast the exponential decays.