5.2. ALM: Output filesΒΆ

In these files, displacement patterns are printed in units of \(\boldsymbol{e}_{x,y,z}\). These files are created when MODE = suggest. Patterns for anharmonic force constants are printed only when NORDER > 1.
  • PREFIX.fcs
Harmonic and anharmonic force constants in Rydberg atomic units. In the first section, only symmetry-reduced force constants are printed. All symmetry-related force constants are shown in the following section with the symmetry prefactor (\(\pm 1\)). Created when MODE = fitting.
  • PREFIX.xml
An XML file containing the necessary information for performing phonon calculations. The files can be read by anphon using the FCSXML-tag. Created when MODE = fitting.