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≠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 |