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.

  • PREFIX.atom_disp

Temperature-dependence of the atomic displacements \(u^{(0)}_{\alpha \mu}\) in Cartesian representation. Created when MODE = SCPH and RELAX_STR != 0.

  • PREFIX.normal_disp

Temperature-dependence of the atomic displacement \(q^{(0)}_{\lambda}\) in normal coordinate representation. Created when MODE = SCPH and RELAX_STR != 0.

  • PREFIX.umn_tensor

Temperature-dependence of the displacement gradient tensor \(u_{\mu \nu}\). Created when MODE = SCPH and RELAX_STR = 2, -1, -2.

  • PREFIX.V0

Temperature-dependent zero-th order IFC \(U_0\). Created when MODE = SCPH and RELAX_STR != 0. This file is used to restart the SCPH/QHA + structural optimization.

  • PREFIX.renorm_harm_dymat

Renormalization of harmonic dynamical matrix by the structure change. Created when MODE = SCPH and RELAX_STR != 0. This file is used to restart the SCPH/QHA + structural optimization.

  • step_q0.txt

Record of atomic displacement \(q^{(0)}_{\lambda}\) at all steps of structural optimization.

  • step_u0.txt

Record of atomic displacements \(u^{(0)}_{\alpha \mu}\) at all steps of structural optimization.

  • step_u_tensor.txt

Record of displacement gradient tensor \(u_{\mu \nu}\) at all steps of structural optimization.