6.2. ANPHON: Output files

  • 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. When FE_BUBBLE = 1 is set in the &analysis field, an additional bubble correction term to the vibrational free energy is also calculated.
  • 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, PREFIX.band.evec, PREFIX.mesh.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.zmode
Mode effective charges of zone-center phonon modes. Created when MODE = phonons with ZMODE = 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 (Peierls term). Created when MODE = RTA.
  • PREFIX.kl_spec
Spectra of lattice thermal conductivity. Only diagonal components are saved. Created when MODE = RTA and KAPPA_SPEC = 1.
  • PREFIX.kl_coherent
Coherent component of lattice thermal conductivity. Created when KAPPA_COHERENT > 0 in MODE = RTA.
  • PREFIX.kc_elem
Momentum- and mode-decomposed contributions to the coherent components of lattice thermal conductivity. Created when KAPPA_COHERENT = 2 in MODE = RTA.
  • 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.
  • PREFIX.scph_dos
Anharmonic phonon DOS. Created when MODE = SCPH and DOS = 1 with KPMODE = 2.
  • PREFIX.scph_thermo
Constant volume heat capacity, vibrational entropy, and vibrational free energy calculated based on the self-consistent phonon calculation. Created when MODE = SCPH with KPMODE = 2.
  • PREFIX.scph_msd
Mean square displacement calculated within the SCPH theory. Created when MODE = SCPH and PRINTMSD = 1 with KPMODE = 2.
  • PREFIX.scph_dfc2
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.