ANPHON: Output files -------------------- .. _reference_output: .. |umulaut_u| unicode:: U+00FC * ``PREFIX``.bands Phonon dispersion along given :math:`k` paths in units of cm :sup:`-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 :math:`k` paths. Created when ``MODE = phonons`` with **KPMODE** = 1 and ``PRINTVEL = 1``. * ``PREFIX``.phvel_all Magnitude of group velocity :math:`|\boldsymbol{v}|` of all phonon modes at the uniform :math:`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 Gr\ |umulaut_u|\ neisen parameters along given :math:`k` paths. Created when ``MODE = phonons`` with **KPMODE** = 1 and ``GRUNEISEN = 1``. * ``PREFIX``.gru_all Gr\ |umulaut_u|\ neisen parameters of all phonon modes at the uniform :math:`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 :math:`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. .. When ``FE_BUBBLE = 1`` is set in the **&analysis** field, an additional bubble correction term .. to the vibrational free energy is also calculated. * ``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 :math:`\Delta D(\boldsymbol{q}) = D_{\mathrm{SCPH}}(\boldsymbol{q}) - D_{\mathrm{Harmonic}}(\boldsymbol{q})`. For the definition, see the :ref:`formalism of the SCPH calculation `. ```` * ``PREFIX``.atom_disp Temperature-dependence of the atomic displacements :math:`u^{(0)}_{\alpha \mu}` in Cartesian representation. Created when ``MODE = SCPH`` and ``RELAX_STR != 0``. * ``PREFIX``.normal_disp Temperature-dependence of the atomic displacement :math:`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 :math:`u_{\mu \nu}`. Created when ``MODE = SCPH`` and ``RELAX_STR = 2, -1, -2``. * ``PREFIX``.V0 Temperature-dependent zero-th order IFC :math:`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 :math:`q^{(0)}_{\lambda}` at all steps of structural optimization. * step_u0.txt Record of atomic displacements :math:`u^{(0)}_{\alpha \mu}` at all steps of structural optimization. * step_u_tensor.txt Record of displacement gradient tensor :math:`u_{\mu \nu}` at all steps of structural optimization.