Energy Band Calculation of Organic Conductors and Molecular Solids
Basic Software Package

for Windows

More Softwares　<-　Manual, Source, and More

Step 1 Download the following three software files in an appropriate folder.

EXTDH Huckel MO	SCAL Intermolecular Overlap	TBMAP Tight-binding energy band
extdhg3.exe	scal.exe	tbmap.exe

If Chrome issues a message “Download is blocked”, select “save”.

Step 2 Download the following four input data files in the same folder.（Data for b-(BEDT-TTF)₂I₃）

EXTDH Huckel MO	SCAL Intermolecular Overlap	TBMAP Tight-binding energy band	gnuplot Draw energy band
extdh.dat	scal.dat	tbmap.dat	fermi.plt

(Internet explorer sometimes adds useless lines at the top. Delete the lines. The file name should be extdh.dat with an identifier “dat”.)

Step 3 Install wgnuplot from Download1　.　

Step 4 Execute the programs.
1) Double click extdh.exe, and calculate the Huckel molecular orbital calculation of BEDT-TTF, The results are written on hdat.d1, and the MO coefficients are in fort.10.
2) Double click scal.ex, and calculate intermolecular overlap integrals in β-(BEDT-TTF)₂I₃. The results are written on sdat.d1.
3) Double click tbmap.exe, and calculate tight-binding energy band ofβ-(BEDT-TTF)₂I₃. The results are written on tbmap.out, and data for drawing are in tbmap.gra.
4) For drawing, open wgnuplot and OPEN fermi.plt in the same folder. The energy band and the Fermi surface are depicted, to make a postscript file tbmap.ps.

Step 4　Download the following files in a new folder.

q-(BEDT-TTF)2RbZn(SCN)4	k-(BEDT-TTF)2Cu(NCS)2	a-(BEDT-TTF)2I3
tbmap.dat	tbmap.dat	tbmap.dat

Move tbmap.exe downloaded in Step 1 to the same folder, and double click to run. Move or copy fermi.plt to the same folder, and draw using wgnuplot similarly to Step 4 4).

Step 6　For a new set of data, rewrite the input “dat” files. Consult Manual and More in the additional homepage.

FAQ　(Japanese)

Huckel Parameters

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