# 8. List of output files¶

## 8.1. 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.

## 8.2. 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.

• PREFIX.scph_dymat
Anharmonic dynamical matrix calculated on the $$k$$ grid defined by the KMESH_INTERPOLATE tag. This file is used to restart the SCPH calculation.
• PREFIX.scph_bands
Anharmonic phonon dispersion curves. The format is same as the PREFIX.bands.
• PREFIX.scph_fc2_correction
This file contains $$\Delta D(\boldsymbol{q}) = D_{\mathrm{SCPH}}(\boldsymbol{q}) - D_{\mathrm{Harmonic}}(\boldsymbol{q})$$. For the definition, see the formalism of the SCPH calculation.