The wannier2amulet routine is designed to convert a real space Hamiltonian obtained by the Wannier90 program to AMULET format. At this point one assume that you have already converged a self-consistent calculation with a band structure package of your choice and have constructed maximally-localizedWannier functions (MLWF) (see N. Marzari, D. Vanderbilt, PRB 56, 12847 (1997)).

To obtain the Hamiltonian in k-space in the AMULET format one needs to have next input fi le(s):

 hrup.ini - can be copied from seedname_hr.dat fi le

 hrdn.ini - in case of a spin-polarized calculation

 klist.ini - an optional fi le that contains k-points coordinates.

In case of use of the WIEN2k package and its Wien2wannier interface the above mentioned fi les will automatically have proper names.

The klist.ini is the optional file with a simple format shown below.

0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.125000000
0.000000000 0.000000000 0.250000000
0.000000000 0.000000000 0.375000000
0.000000000 0.000000000 0.500000000
0.000000000 0.000000000 0.625000000
0.000000000 0.000000000 0.750000000
0.000000000 0.000000000 0.875000000
0.000000000 0.125000000 0.000000000
0.000000000 0.125000000 0.125000000

If the wannier2amulet routine will not find this fi le, it will prompt for a division along different directions of k-space.

In case of successful execution of wannier2amulet you will fi nd a fi le with the Hamiltonian written in the AMULET format.

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