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Software


xsfConvert

xsfConvert is a modular code that allows to convert the output of different ab initio codes into the xsf-format. This is the file format of the program XCrysDen, a powerful and easy to use visualization tool (enlarge the thumbnails below to see what it is able to do). This allows for an easy-to-handle and fast visualization of crystal structures and densities. At present xsfConvert consists of two programs: lm2xsf and v2xsf.

v2xsfAluminium charge
                                    density

v2xsf is a command line tool that converts structural output data generated by the VASP code (crystal structure, charge density, electron localization function (ELF) and local potential) to a format that can be read by the program XCrysDen.
In detail it is able to read POSCAR, CONTCAR, CHGCAR, CHG and silmilar files and converts the information given to a xsf-file, the XCrysDen file format. The output file is compressed using gzip.

lm2xsf

Silicon ELFlm2xsf is a command line tool that converts crystal structures, charge densities and the electron localization function (ELF) generated by the TB-LMTO-ASA code to a format that can be read by the program XCrysDen.
In detail it reads the CTRL file and, if present, also the RHO and ELF files, converts the lengths and densities to Angstrom units, and writes it to a single xsf-file, the XCrysDen file format. Finally the output file is compressed using gzip
It can automatically remove the empty spheres and, if necessary, helps you to generate a conventional unit cell.

lm2Bxsf

CuTi
                            Fermi Surfacelm2bxsf is a command line tool that converts Fermi surface data generated by the program TB-LMTO-ASA to a format that can be read by the program XCrysDen, a powerful and easy to use visualization tool for crystal structures, densities and Fermi surfaces.
In detail it reads the LMFS file and converts it to a bxsf-file, the XCrysDen file format for band structure data. Finally the output file is compressed using gzip. It can convert the band energies to eV and is able to manage spin polarized calculations.