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\begin{verbatim}
STRUCT_IN file:
0.00 2.745 2.745
2.745 0.00 2.745
2.745 2.745 0.00
2
1 14 0.00 0.00 0.00
1 14 0.25 0.25 0.25
\end{verbatim}
\psset{unit=.8}
The examples below should all give the same results. However, problems arise when the coordinates are given in reduced coordinates (ie BandLinesScale ReciprocalLatticeVectors) and that the geometry is defined in a STRUCT\_IN file (UseStructFile T).
\psset{xAxisLabel=,yAxisLabel=E [eV],ticks=y}
\newpage
FDF:
\begin{verbatim}
LatticeConstant 1. Ang
UseStructFile T
%block BandLines
1 0.18214936247723132 0.18214936247723132 0.18214936247723132 L
50 0.0000 0.0000 0.0000 \Gamma
50 0.0000 0.36429872495446264 0.0000 X
50 0.09107468123861566 0.36429872495446264 0.09107468123861566 U,K #1.5 1.5 0
100 0.36429872495446264 0.36429872495446264 0.36429872495446264 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
0.524492 '\Gamma'
1.130124 'X'
1.344247 'U'
1.986616 '\Gamma'
\end{verbatim}
\begin{figure}
\input{DL_1_STRUCT_IN}
\end{figure}
\newpage FDF:
\begin{verbatim}
LatticeConstant 5.49 Ang
UseStructFile T
%block BandLines
1 1.0000 1.0000 1.0000 L
50 0.0000 0.0000 0.0000 \Gamma
50 0.0000 2.0000 0.0000 X
50 0.5000 2.0000 0.5000 U,K #1.5 1.5 0
100 2.0000 2.0000 2.0000 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
0.524492 '\Gamma'
1.130124 'X'
1.344247 'U'
1.986616 '\Gamma'
\end{verbatim}
\begin{figure}
\input{DL_549_STRUCT_IN}
\end{figure}
\newpage FDF:
\begin{verbatim}
LatticeConstant 5.49 Ang # Exp value is 5.431
%block LatticeVectors
0.00000 0.50000 0.50000
0.50000 0.00000 0.50000
0.50000 0.50000 0.00000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.00 0.00 0.00 1
0.25 0.25 0.25 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block BandLines
1 1.0000 1.0000 1.0000 L
50 0.0000 0.0000 0.0000 \Gamma
50 0.0000 2.0000 0.0000 X
50 0.5000 2.0000 0.5000 U,K #1.5 1.5 0
100 2.0000 2.0000 2.0000 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
0.524492 '\Gamma'
1.130124 'X'
1.344247 'U'
1.986616 '\Gamma'
\end{verbatim}
\begin{figure}
\input{DL_NO_STRUCT_IN}
\end{figure}
\newpage FDF:
\begin{verbatim}
LatticeConstant 1. Ang
UseStructFile T
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.5 0.5 0.5 L
50 0.0 0.0 0.0 \Gamma
50 0.5 0.5 0.0000 X
50 0.625 0.625 0.25 U,K
100 1.0 1.0 1.0 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
2.879463 '\Gamma'
5.230534 'X'
6.248578 'U'
9.302709 '\Gamma'
\end{verbatim}
\begin{figure}
\input{RL_1_STRUCT_IN}
\end{figure}
\newpage FDF:
\begin{verbatim}
LatticeConstant 5.49 Ang
UseStructFile T
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.5 0.5 0.5 L
50 0.0 0.0 0.0 \Gamma
50 0.5 0.5 0.0000 X
50 0.625 0.625 0.25 U,K
100 1.0 1.0 1.0 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
0.524492 '\Gamma'
0.952738 'X'
1.138174 'U'
1.694483 '\Gamma'
\end{verbatim}
\begin{figure}
\input{RL_549_STRUCT_IN}
\end{figure}
\newpage FDF:
\begin{verbatim}
LatticeConstant 5.49 Ang # Exp value is 5.431
%block LatticeVectors
0.00000 0.50000 0.50000
0.50000 0.00000 0.50000
0.50000 0.50000 0.00000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.00 0.00 0.00 1
0.25 0.25 0.25 1
%endblock AtomicCoordinatesAndAtomicSpecies
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.5 0.5 0.5 L
50 0.0 0.0 0.0 \Gamma
50 0.5 0.5 0.0000 X
50 0.625 0.625 0.25 U,K
100 1.0 1.0 1.0 \Gamma
%endblock BandLines
\end{verbatim}
BANDS:
\begin{verbatim}
0.000000 'L'
0.524492 '\Gamma'
1.130124 'X'
1.344247 'U'
1.986616 '\Gamma'
\end{verbatim}
\begin{figure}
\input{RL_NO_STRUCT_IN}
\end{figure}
\end{document}
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