TDDFT Output Files

After a TDDFT calculation has successfully ended, several output files are created. Some of them are stemming from the groundstate part that is invoked for calculating the eigenvalues and eigenvectors of the Kohn-Sham equations for the selected k-point set. The others are created by the excited states part of the program and are listed below.

Filename Description
DIELTENS0_yyy static dielectric tensor (symmetrized/unsymmetrized)
EPSILON_yyy dielectric function
LOSS_yyy loss function (containing the dynamical structure factor for q$\ne$0)
SIGMA_yyy optical conductivity
SUMRULES_yyy sumrules (only for q=0)

The yyy in the above files is composed by a seriess of sublabels. An example is reported below.

yyy = TET_AC_NAR_NLF_FXCaaa_OCbb_QMTxxx

The sublabels of yyy have the following meaning.

Sublabel Description
TET tetrahedron method: if present, the k-space integration of the Kohn-Sham response is performed using the linear tetrahedron method
AC analytic continuation: if present, the Kohn-Sham response is calculated on the imaginary axis and Wick-rotated to the real axis using Pade-approximants
NAR no anti-resonant terms: if present, the corresponding file does not include anti-resonant terms
NLF(3) no local field effects: if present, the corresponding file does not include local field effects (LFE)
FXCaaa(1) the xc-kernel type: aaa denotes a label described below
OCbb(2) optical components: for q=0 the tensor components for the dielectric function, where the index b=1,2,3 corresponds to the cartesian component x,y,z, respectively
QMTxxx(1) q momentum transfer: the label of the selected q-point, according to the QPOINTS.OUT file

(1) The label is always present in the filename.
(2) The label is always present in the filename for optics (q=0).
(3) If the label is absent, local field effects are included when gqmax is different from zero.

Below, a list can be found of the different values that can be assumed by the label aaa classifying the xc-kernel type FXCaaa.

aaa Description
RPA random phase approximation
LRCstatic_NLF static LRC kernel without LFE
LRCstatic static LRC kernel
LRCdyn_NLF dynamic LRC kernel without LFE
LRCdyn dynamic LRC kernel
ALDA adiabatic LDA kernel
MB1_NLF MBPT derived kernel, first order expression, without LFE
MB1 MBPT derived kernel, first order expression
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