The following examples demonstrate how the sconv command line tool can be used to extract atomic structures and their properties from output files produced by electronic structure software.

Data acquisition with sconv

• Extract structures, energies, and atomic forces from VASP calculations.

  The following will extract the final atomic structure from a vasprun.xml file generated by VASP, for example, with a geometry optimization. The total energy, lattice parameters, atomic coordinates and forces will be written out to a file named final_structure.xsf in ænet’s XSF format.

$ aenet sconv vasprun.xml final_structure.xsf

• Extract all structures, their energies and atomic forces from VASP calculations. This will generate a series of XSF file named frame-<i>.xsf for each ionic iteration of the VASP calculation.

$ aenet sconv --split vasprun.xml frame.xsf

• The same also works with output generated by Quantum Espresso’s pw.x and FHI-aims. Since the output files have no unique names, the input format needs to be specified using the -i flag.

$ aenet sconv -i pw pw.out final_structure.xsf
$ aenet sconv -i aimsout aims.out final_structure.xsf

Note

aenet sconv --formats prints out a complete list of supported file formats.