List of output files

Output files of alm

  • PREFIX.pattern_HARMONIC, PREFIX.pattern_ANHARM?
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
A XML file containing necessary information for performing phonon calculations. The files can be read by anphon using the FCSXML-tag. Created when MODE = fitting.

Output files of anphon

  • PREFIX.bands
Phonon dispersion along given \(k\) paths in units of cm -1. Created when MODE = phonons with KPMODE = 1.
  • PREFIX.dos
Phonon density of states (DOS). Atom projected phonon DOSs are also printed when PDOS = 1. Created when MODE = phonons with KPMODE = 2.
  • PREFIX.tdos
Two-phonon density of states for all irreducible :math:’k’ points. Created when MODE = phonons with KPMODE = 2 and TDOS = 1.
  • PREFIX.thermo
Constant volume heat capacity, vibrational entropy, internal energy, and vibrational free energy. Created when MODE = phonons with KPMODE = 2.
  • PREFIX.msd
Mean-square-displacements of atoms. Created when MODE = phonons with KPMODE = 2 and PRINTMSD = 1.
  • PREFIX.sps
Total and mode-decomposed scattering phase space. Created when MODE = phonons with KPMODE = 2 and SPS = 1.
  • PREFIX.pr
Participation ratio of every phonon modes. Created when MODE = phonons and PRINTPR = 1.
  • PREFIX.apr
Atomic participation ratio of every phonon modes. Created when MODE = phonons and PRINTPR = 1.
  • PREFIX.phvel
Phonon group velocity along given \(k\) paths. Created when MODE = phonons with KPMODE = 1 and PRINTVEL = 1.
  • PREFIX.phvel_all
Magnitude of group velocity \(|\boldsymbol{v}|\) of all phonon modes at the uniform \(k\) grid. Created when MODE = phonons with KPMODE = 2 and PRINTVEL = 1.
  • PREFIX.evec
Eigenvalues and eigenvectors of dynamical matrices. Eigenvalues are printed in Rydberg atomic units. Created when MODE = phonons with PRINTEVEC = 1.
  • PREFIX.gru
Grüneisen parameters along given \(k\) paths. Created when MODE = phonons with KPMODE = 1 and GRUNEISEN = 1.
  • PREFIX.gru_all
Grüneisen parameters of all phonon modes at the uniform \(k\) grid. Created when MODE = phonons with KPMODE = 2 and GRUNEISEN = 1.
  • PREFIX.axsf
Zone-center phonon modes with directions indicated by arrows. This file can be visualized by XcrySDen. Created when MODE = phonons with PRINTXSF = 1.
  • PREFIX.anime???.axsf and PREFIX.anime???.xyz
Files for animating phonon modes. ??? is the mode number. Created when MODE = phonons with a proper ANIME-tag. If ANIME_FORMAT = xsf, axsf files will be created which can be displayed by XcrySDen. If ANIME_FORMAT = xyz, xyz files will be created which can be visualized by VMD, Jmol, etc.

  • PREFIX.result
In this file, phonon frequency, group velocity, and anharmonic phonon linewidths are printed. This file is updated during thermal conductivity calculations (MODE = RTA). In addition, this file is read when the restart mode is turned on (RESTART = 1).
  • PREFIX.kl

Lattice thermal conductivity tensor. Created when MODE = RTA.

  • PREFIX.kl_spec

Spectra of lattice thermal conductivity. Only diagonal components will be saved. Created when MODE = RTA and KAPPA_SPEC = 1.

  • PREFIX.gamma_isotope
Phonon selfenergy due to isotope scatterings calculated by the Tamura’s formula. Created when MODE = RTA and ISOTOPE = 2.