ABINIT Discussion Forums

Dear colleagues,

I want to generate a KSS file for a spin polarized calculation for post-processing treatment. How can I edit a file.kss which is a binary file? What is the structure of this file?

Best,

Thomas Chanier

Hello,

Do you mean that you want to create a KSS file outside ABINIT and use this file there after ? If indeed, I would suggest to use the ETSF version of this file if your post-processing tool can read ETSF files (based on NetCDF). The ETSF format is based on NetCDF and can thus be edited using ncdump and ncgen (NetCDF executables). The ETSF file format description can be found http://www.etsf.eu/fileformats page.

If you mean that you want to modify / post-process a KSS file generated by ABINIT, here again, use the ETSF file format, putting accesswff = 3 in your input file.

Otherwise, the KSS binary file is a Fortran Binary file whose structure can be guessed reading the Fortran file that handles it : src/67_common/m_io_kss.F90

We need more information. What kind of postprocessing do you have in mind?
Note that the KSS file is almost equivalent to the WFK file that can be easily
postprocessed via cut3d. You need the KSS file only for performing GW calculations.
The Fortran fileformat of the KSS file is not documented in the abinit tutorial
but for the gory details you might have a look at the Fortran routine that produces it (outkss.F90)
M