7628
7629
\begin{itemize}
7629
7630
\index{output!eigenvalues}
7630
7631
\item The Hamiltonian eigenvalues for the SCF sampling $\vec k$ points can be
7631
dumped into SystemLabel.EIG in a format analogous to SystemLabel.bands,
7632
dumped into \sysfile{EIG} in a format analogous to SystemLabel.bands,
7632
7633
but without the kmin, kmax, emin, emax information, and without
7633
7634
the abscissa. The \program{Eig2DOS}\index{Eig2DOS@\textsc{Eig2DOS}}
7634
7635
postprocessing utility can be then used to obtain the density of
7644
7645
\item Using the inertia-counting routines in the PEXSI solver (see Sec.~\ref{pexsi-dos}).
7648
The k-point specification for the density of states calculations may
7649
be tuned via these options. Note that the \fdf*{DOS.kgrid.?} options
7650
are the default values for \fdf{ProjectedDensityOfStates} and
7651
\fdf{LocalDensityOfStates}.
7653
\begin{fdfentry}{DOS.kgrid.?}<kgrid.?>
7655
The generic DOS k-grid specification.
7657
See Sec.~\ref{ssec:k-points} for details. If \emph{any} of
7658
\fdf*{DOS.kgrid.MonkhorstPack}, \fdf*{DOS.kgrid.Cutoff} or
7659
\fdf*{DOS.kgrid.File} is present, they will be used, otherwise fall
7660
back to the SCF k-point sampling.
7647
7665
\subsubsection{Partial (projected) density of states}
7649
7667
There are two options to obtain the partial density of states
7671
7689
-20.00 10.00 0.200 500 eV
7672
7690
%endblock ProjectedDensityOfStates
7673
7691
\end{fdfexample}
7692
Optionally one may start the line with \shell{EF} as this:
7694
%block ProjectedDensityOfStates
7695
EF -20.00 10.00 0.200 500 eV
7696
%endblock ProjectedDensityOfStates
7698
This specifies the energies with respect to the Fermi-level.
7675
7700
By default the projected density of states is generated for the same
7676
7701
grid of points in reciprocal space as used for the SCF calculation.
7677
7702
However, a separate set of K-points, usually on a finer grid, can be
7678
generated using one of the options \fdf{PDOS.kgrid.Cutoff} or
7679
\fdf{PDOS.kgrid.MonkhorstPack}. The format of these options is
7680
exactly the same as for \fdf{kgrid.Cutoff} and
7681
\fdf{kgrid.MonkhorstPack}, respectively. Note that if a gamma
7682
point calculation is being used in the SCF part, especially as part
7683
of a geometry optimisation, and this is then to be run with a grid
7684
of K-points for the PDOS calculation it is more efficient to run the
7703
generated by using \fdf{PDOS.kgrid.?} Note that if a gamma point
7704
calculation is being used in the SCF part, especially as part of a
7705
geometry optimisation, and this is then to be run with a grid of
7706
K-points for the PDOS calculation it is more efficient to run the
7685
7707
SCF phase first and then restart to perform the PDOS evaluation
7686
7708
using the density matrix saved from the SCF phase.
7736
\begin{fdfentry}{PDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}>
7738
This is PDOS only specification for the k-points. I.e. if one wishes
7739
to use a specific k-point sampling. These options are equivalent to
7740
the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and
7741
\fdf{kgrid!File} options. Refer to them for additional details.
7743
If \fdf{PDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is
7744
checked, if that does not exist then \fdf*{kgrid.?} are used.
7716
7749
\subsubsection{Local density of states}
7738
7771
%endblock LocalDensityOfStates
7739
7772
\end{fdfexample}
7774
One may optionally write \shell{EF} as the first word to specify that
7775
the energies are with respect to the Fermi level
7777
%block LocalDensityOfStates
7779
%endblock LocalDensityOfStates
7781
would calculate the LDOS from $-3.5\,\mathrm{eV}$ below the
7782
Fermi-level up to the Fermi-level.
7784
One may use \fdf{LDOS.kgrid.?} to fine-tune the k-point sampling in
7785
the LDOS calculation.
7741
7787
\note the two energies of the range must be ordered, with lowest
7792
\begin{fdfentry}{LDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}>
7794
This is LDOS only specification for the k-points. I.e. if one wishes
7795
to use a specific k-point sampling. These options are equivalent to
7796
the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and
7797
\fdf{kgrid!File} options. Refer to them for additional details.
7799
If \fdf{LDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is
7800
checked, if that does not exist then \fdf*{kgrid.?} are used.
7748
7806
\subsection{Options for chemical analysis}