Energy Band Calculation of Organic Conductors and Molecular Solids

 Basic Program Package

For Windows-XP

More @@Manual, Source, Mac

Step 1 Make a folder in your Windows XP PC, and download the following three programs in the folder.

EXTDH

Huckel Molecular Orbital Calculation

SCAL

Intermolecular Overlap Calculation

TBMAP

Tight-Binding Energy Band Calculation

extdh.exe

scal.exe

tbmap.exe

Step 2  Download the following four input files in the same folder. ib-(BEDT-TTF)2I3j

EXTDH

Huckel Molecular Orbital Calculation

SCAL

Intermolecular Overlap Calculation

TBMAP

Tight-Binding Energy Band Calculation

gnuplot

Drawing Energy Band and the Fermi Surface

extdh.dat

scal.dat

tbmap.dat

fermi.plt

iInternet Explorer adds extra several lines at the top.  Delete the lines.  Name the file as extdh.dat etc.j

Step 3 If you do not have wgnuplot, download from  Site 1 or Site Q.@

Step 4 Execute the programs.
1) Double click extdh.exe, and EXTDH calculates the Huckel molecular orbitals of a single BEDT-TTF molecule.  The output file is hdat.d1, and the HOMO coefficients are in fort.10.
2) Double click scal.exe, and SCAL calculates the intermolecular overlap integrals of the HOMO in the
b-(BEDT-TTF)2I3 crystal. The output file is sdat.d1.
3) Double click tbmap.exe, and TBMAP calculates the tight-binding energy band of
b-(BEDT-TTF)2I3. The output file is tbmap.out, and tbmap.gra is used for drawing.
SjStart wgnuplot and, OPEN fermi.plt in the above folder.  Wgnuplot draws the enrgy band and the Fermi surface, and makes tbmap.ps.

Step 5@TBMAP input files for Other Crystals: Download the following files in independent folders.

q-(BEDT-TTF)2RbZn(SCN)4

k-(BEDT-TTF)2Cu(NCS)2

a-(BEDT-TTF)2I3

tbmap.dat

tbmap.dat

tbmap.dat

Move the tbmap.exe to the new folder, and execute by double cricking.  Copy fermi.plt in the same folder. Draw the figure by using wgnuplot similarly to Step 4.

Step 6@For your own crystal, you have to write the input file.  Consult instructions, and instructions of each program Here.

Huckel Parameters

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