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 |
Step 2 Download the following four
input files in the same folder. （b-(BEDT-TTF)2I3）
|
EXTDH Huckel Molecular Orbital
Calculation |
SCAL Intermolecular Overlap Calculation |
TBMAP Tight-Binding Energy Band Calculation |
gnuplot Drawing Energy Band and the Fermi Surface |
（Internet Explorer adds extra several
lines at the top. Delete the
lines. Name the file as extdh.dat
etc.）
Step 3 If you do not have wgnuplot, download from Site 1 or Site
２.
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.
４）Start
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 |
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.
