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manual updated
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FLEURMaX type k-point setup
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Infant83 committed Mar 16, 2022
1 parent 7d353a9 commit 6dc99c6
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23 changes: 22 additions & 1 deletion MANUAL/tbfit_manual.tex
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Expand Up @@ -429,7 +429,28 @@ \section{INPUT tags of the \texttt{INCAR-TB}}
0.66666666 0.3333333 0 K'
\end{Verbatim}


One can also try following input. You can also specify explicitly how many divisions in between special K-points. Total number of k-points will be (7+18+19+19)+1(last point)

\begin{Verbatim}[commandchars=\\\{\},gobble=4, frame=single, framesep=2mm,
label= KPOINTS\_BAND $line$ $mode$ example with FLEURMaX tag,
labelposition=bottomline]
k-points line mode example
7 18 19 19 ! 64 intersections and evenly devided k-segment
Line-mode
Reciprocal
0.000 0.000 0.000 G
0.500 0.500 0.500 Z
0.500 0.500 0.500 Z
0.500 0.500 0.000 F
0.500 0.500 0.000 F
0.000 0.000 0.000 G1
0.000 0.000 0.000 G1
0.500 0.000 0.000 L
\end{Verbatim}

Note2: If your target band structure is originated from \href{https://aimsclub.fhi-berlin.mpg.de}{\texttt{FHI-aims}},
the division between each $k$-path can be specified separately. For example, the typical way to specify band structure calculation tag
in \href{https://aimsclub.fhi-berlin.mpg.de}{\texttt{FHI-aims}} looks as follows:
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