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 whenMODE = phonons
with KPMODE = 2.
PREFIX
.tdos
Two-phonon density of states for all irreducible :math:’k’ points. Created when
MODE = phonons
with KPMODE = 2 andTDOS = 1
.
PREFIX
.thermo
Constant volume heat capacity, vibrational entropy, internal energy, and vibrational free energy. Created when
MODE = phonons
with KPMODE = 2. WhenFE_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 andPRINTMSD = 1
.
PREFIX
.sps
Total and mode-decomposed scattering phase space. Created when
MODE = phonons
with KPMODE = 2 andSPS = 1
.
PREFIX
.pr
Participation ratio of every phonon modes. Created when
MODE = phonons
andPRINTPR = 1
.
PREFIX
.apr
Atomic participation ratio of every phonon modes. Created when
MODE = phonons
andPRINTPR = 1
.
PREFIX
.phvel
Phonon group velocity along given \(k\) paths. Created when
MODE = phonons
with KPMODE = 1 andPRINTVEL = 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 andPRINTVEL = 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
withPRINTEVEC = 1
.
PREFIX
.gru
Grüneisen parameters along given \(k\) paths. Created when
MODE = phonons
with KPMODE = 1 andGRUNEISEN = 1
.
PREFIX
.gru_all
Grüneisen parameters of all phonon modes at the uniform \(k\) grid. Created when
MODE = phonons
with KPMODE = 2 andGRUNEISEN = 1
.
PREFIX
.zmode
Mode effective charges of zone-center phonon modes. Created when
MODE = phonons
withZMODE = 1
.
PREFIX
.axsf
Zone-center phonon modes with directions indicated by arrows. This file can be visualized by XcrySDen. Created when
MODE = phonons
withPRINTXSF = 1
.
PREFIX
.anime???.axsf andPREFIX
.anime???.xyz
Files for animating phonon modes. ??? is the mode number. Created when
MODE = phonons
with a properANIME
-tag. IfANIME_FORMAT = xsf
, axsf files will be created which can be displayed by XcrySDen. IfANIME_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
andKAPPA_SPEC = 1
.
PREFIX
.kl_coherent
Coherent component of lattice thermal conductivity. Created when
KAPPA_COHERENT > 0
inMODE = RTA
.
PREFIX
.kc_elem
Momentum- and mode-decomposed contributions to the coherent components of lattice thermal conductivity. Created when
KAPPA_COHERENT = 2
inMODE = RTA
.
PREFIX
.gamma_isotope
Phonon selfenergy due to isotope scatterings calculated by the Tamura’s formula. Created when
MODE = RTA
andISOTOPE = 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
andDOS = 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
andPRINTMSD = 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
andRELAX_STR != 0
.
PREFIX
.normal_disp
Temperature-dependence of the atomic displacement \(q^{(0)}_{\lambda}\) in normal coordinate representation. Created when
MODE = SCPH
andRELAX_STR != 0
.
PREFIX
.umn_tensor
Temperature-dependence of the displacement gradient tensor \(u_{\mu \nu}\). Created when
MODE = SCPH
andRELAX_STR = 2, -1, -2
.
PREFIX
.V0
Temperature-dependent zero-th order IFC \(U_0\). Created when
MODE = SCPH
andRELAX_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
andRELAX_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.