pwtools.io.write_axsf

pwtools.io.write_axsf(filename, obj)

Write animated XSF file for Structure (only 1 step) or Trajectory.

Note that forces are converted eV / Ang -> Ha / Ang.

length: Angstrom forces: Ha / Angstrom

Parameters:

• filename (target file name)

• obj (Structure or Trajectory)

References

[XSF] http://www.xcrysden.org/doc/XSF.html