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

extdh.exe

scal.exe

tbmap.exe

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

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 gdath.)

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 ƒΐ-(BEDT-TTF)2I3.  The results are written on sdat.d1.
3) Double click tbmap.exe,  and calculate tight-binding energy band ofƒΐ-(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 gdath files. Consult Manual and More in the additional homepage.

FAQ@(Japanese)

Huckel Parameters

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