File formats

The currently accepted file formats are files with these endings:

1. tb, sisl file format for geometry/tight-binding models in pure ASCII format.

2. xyz, standard coordinate format

   NOTE that sisl uses the comment field in the xyz file to store the unit-cell. Hence, unit-cell sizes are preserved in xyz files read/generated by sisl.

3. nc, reads/writes NetCDF4 files created by SIESTA.

4. TBT.nc/PHT.nc, reads NetCDF4 files created by TBtrans/PHtrans.

5. fdf, SIESTA native input file format.

6. XV, SIESTA native coordinate format for MD re-runs.

7. POSCAR/CONTCAR, VASP coordinate format.

   NOTE the current implementation does not contain atomic species, i.e. the returned geometry is made of Hydrogen atoms.

8. gout, reads geometries from GULP output

   NOTE that sisl currently does not implement writing GULP input files.

9. ascii, reads geometries from BigDFT ascii input files.

10. win, reads geometries and Hamiltonians Wannier90 files (_hk.dat and _centres.xyz)

11. xsf, reads geometries from xsf files with possible associated vector components (forces)

Many more files have entered the code base and the list is continuously extended. Please see the documentation for complete details of covered files.