Program Library of Energy Band Calculation for Molecular Conductors

Computer program for energy band calculation particularly designed for molecular conductors on the basis of extended Hückel method.

extdh: extended Hückel molecular orbital calculation for a single molecule
scal: calculation of intermolecular orbital overlap integrals
tbmap: tight-binding energy band calculation
planea: intermolecular geometry
trmo: convert atomic coordinates from teXsan to extdh-scal format
trcif: convert atomic coordinates from cif to extdh-scal format

General Instructions MSWord: energy.pdf

You can modify Fortran source programs, and compile them using gfortran.
After downloading gfortran, start [Command prompt], go to the folder containing xxxx.f (cd band etc.), and write
egfortran xxxx.ff on the command line.
The following exe files are compiled on a Windows 32 bit PC because they work on 64 bit PCs as well.  Note exe files compiled on 64 bit PCs do not work on 32 bit PCs. (February 6, 2018)

Instruction

Input File

Source

Indy

Windows

Output File

extdh1.pdf

extdh.A.dat
extdh.B.dat
extdh.Fe.dat

extdh.f *

extdfg.f +

extdh.out

*
extdhg3.exe

extdh.out
fort.10

scal1.pdf
beta.gif

scal.dat
fort.10

scal.f

scalg.f +

scalg1.f ++

scalg2.f +1

scalg5.f +2

scal.out

scalg.exe

scalg4.exe
scalg5.exe

scal.out

tbmap1.pdf
beta.gif

tbmap.dat
fermi.gnu

tbmap.f

tbmap5.f &

tbmap****

tbmap3.exe
tbmap5 &

tbmap.out
tbmap.gra

tbmap for DOS calculation**

tbmap2.dat

tbmap2.f

tbmap2

tbmap2.exe

 

tbmap for Zero Gap***

 

tbmap3.f

tbmap3

tbmap3.exe

 

+++

tbmap.gra

fermi.plt

 

 

gnuplot

 

planea.pdf
ET.gif

planea.dat

planea.f

planea.out

planea.exe

planea.out

 

atoms.dat

trmo.f

trmo.out

 

at.dat

 

atom.cif
trcifg.dat

trcif.f

trcifg.f  #

trcifg2.f

trcifg3.f
trcif8.f

trcif.exe

trcifg.exe

trcif2.exe

trcifg3.exe
trcif8.exe

at.dat

*The above exe files for windows 10 are newly compiled on May 30, 2022.
*Output file names are changed from hdat.d1, sdat.d1, pdat.d1 to extdh.out, scal.out, and planea.out. (September 25, 2023)
* tbmap2.exe and tbmap3.f do not generate tbmap.gra.  This is repaired. (August 29, 2022)


FAQ (in Japanese)

Original hand-written manuals in Japanese (pdf): general extdh scal plane tbmap bandh
@orbital

When you publish results calculated by using these programs, you are requested to cite:

T. Mori, A. Kobayashi, Y. Sasaki, H. Kobayashi, G. Saito, and H. Inokuchi, Bull. Chem. Soc. Jpn., 57, 627 (1984).

*EXTDH is renewed on Nov. 7, 2003.
(1) Convergence condition of the eigenvalue is made strict. (Call EIGRS in SUBROUTINE SOLUT: 1.0E-05
®1.0E-08) This improves the symmetry of the molecular orbitals having a symmetry operation.
(2) Limit of the number of atoms is enlarged. (50 to
100 atoms and 200 to 400 orbitals)
(3) A bug in Mulliken charge analysis (usually not used) is removed.

**New tbmap for density of states (DOS) calculation Oct. 1, 2004.
(1) tbmap with large dimensions (501x501 mesh k-space) for DOS calculation.
(2) Recommended array size is in tbmap2.dat. Use this file after changing the file name to tbmap.dat.

***tbmap for zero gap detection (March 2, 2007)
Zero gap point between the top and the second energy bands is detected, and listed after the energy map.  The input is the same as the usual tbmap.

****Bug in tbmap (March 2, 2007)
The diagonal terms, which correspond to the energy difference of the energy level appearing in the input data of Line 2 in tbmap.dat, are multiplied 2 in the program.  This bug is corrected in the above tbmap and tbmap3 on March 3, 2007.  This error is not related to the usual calculation for equivalent molecules, but appears only in the calculation of charge separated systems.

+ extdhg and scalg  (February 6, 2018)        
Valid for current gfortran compilers.  Since current gfortran compilers do not compile extdh and scal appropriately, the following modification is done.
In Function OVERS, the next line below Line 500: MA=IABS(MA) -> IF(MA.LT.0) MA=-MA
bug in extdh
When Mulliken charges are calculated, the results are incorrect because the charges are not cleared appropriately.
In SUBROUTINE MULCH, the line above Line 210: DO 210 I=1,NATM -> DO 210 I=1,MMM.

++ scalg1 (February 6, 2018) for more than two kinds of molecules.
Line 11 in scal.dat: MMM  NCELL, NSY(1), NSY(2)
c NSY(n) (n < 6) like   148    2   10   20 (8I5)
where two molecular orbitals are read from fort.10 and fort.20.
The numbers of atomic orbitals are read from the top of fort.10 and fort.20 (for example, 80 and 68).  MMM=148 is not used.

+1 scalg2 (March 12, 2018) S matrix for all orbitals read from fort.10 and fort.20.  In case of MOPAC, used together with trpac1, but in case of extdh, the orbitals are defined in extdh.dat.  See Japanese instructions in MOPAC.

+2 scal5 (February 15, 2019) for HOMO-4 to LUMO+4.  Use together with trpac2 listed below.

+++ Easy energy band and Fermi surface drawing on the basis of tbmap results.
After downloading gnuplot, start gnuplot, and read fermi.plt placed in the same folder as tbmap.gra (from [File] [Open]).

# Convert most cif files (named atom.cif) to extdh and scal format (at.dat).  If trcifg.dat exists, the atomic coordinates are doubled by an inversion center according to (PX x, PY y, PZ - z).  (February 13, 2018)
(February 15, 2019) Depending on the cif format, x is not correctly converted to x.  In such a case, try trcifg3.

& Bug in tbmap (July 31, 2019)
BSMAKE does not work in the present gfortran.  Subroutine newpen, ipen*10 is removed in tbmap5. 

For MOPAC 
General instructions  (February 13, 2018) @@Japanese Instructions

Functions

Input File

Exe Files

Source

Output File

extdh.dat -> MOPAC input ##

extdh.dat

extdhg3.exe **

extdhg3.f

hdat.dat

MOPAC -> scal input ###

hdat.out

trpacg.exe

trpacg1.exe

trpacg2.exe **

trpacg.f

trpacg1.f #1

trpac2.f

fort.50

MOPAC->atom.xyz->atom.dat

####

atom.xyz

trcifm.exe **

trcifm.f

atom.dat

## Make a MOPAC input file (hdat.dat) from extdh.dat together with doing the extdh calculation.
### Make an scal input (fort.50) from a MOPAC result (hdat.out).
#1 MOPAC -> fort.50 for HOMO-4 to LUMO+4.  Used together with scalg2.  See Japanese instructions. -> (Added in February 15, 2019) Use trapac2 together with scalg5.
** Compiled on June 27, 2022 for windows 10.

#### Direct conversion from cif data (output as atom.xyz) to MOPAC input as atom.dat. (August 27, 2018)

Functions

Exe File

Source

scal data -> MOPAC input

trex.exe **

trex.f

MOPAC3.9 (32) results -> scal *

trpac.exe **

trpac.f

MOPAC7.21(64) results -> scal *

trpac1.exe **

trpac1.f

extdh -> Draw MO by MOPAC

extdh3.exe **

extdh3.f

Japanese Instructions MOPAC1.pdf  MOPAC2.pdf

* To convert MOPAC output to scal fort.50 data, use trpac.exe for 32 bit PC and trpac1.exe for 64 bit PC.
** Compiled on June 27, 2022 for windows 10.

Specialized Uses

dcal: intermolecular orbital overlap integrals for pai-d interaction
kai: theoretical calculation of susceptibility kai(q) from the band structure
tep: theoretical calculation of thermoelectric power from the band structure
@@@@(according to J. Phys. Soc. Jpn. 57, 3674 (1988).)
bandh: extended Hückel band calculation considering all atoms instead of a selected MO

Instruction

Input File

Source

Indy

Windows

Output File

dcal.pdf*

dcal.dat

dcal.f

dcal.out

dcal.exe  ***

ddat.d1

kai.doc

tbmap.kai.dat
kai.gnu

kai.f

kai.out

PC

tbmap.out
tbmap.gra
tbmap.kai

tep.pdf**

tep.dat

tep.f@

tep4.f &@&&

tep

tep.exe

tep4  ***

tep.out
tep.gra

++++

tep.gra

tep.plt

 

 

gnuplot

 

bandh.pdf**

bandh.dat

bandh.f

 

bandh.exe

bdat.d1

en1.dat

*To use dcal, the Br 4p parameter in Table I in JPSJ 71, 826 (2002) is incorrect. Use zeta = 2.30 instead of zeta = 2.131 for Br 4p. For compounds including FeBr4, the incorrect parameter overestimates pai-d and dd interactions by 1.38 and 2.9 times, respectively.
**Thermoelectric power calculation tep (Windows exe file) based on tbmap and bandh (entirely new) are uploaded on Nov. 11, 2011.
++++ Easy thermoelectric power drawing on the basis of tep results.
After downloading gnuplot, start gnuplot, and read tep.plt placed in the same folder as tep.gra (from [File] [Open]).  (February 6, 2018)
** Compiled on June 27, 2022 for windows 10.

You need gnuplot to draw tbmap.gra, tep.gra, and tbmap.kai. See
http://www.gnuplot.org/
http://homepage.mac.com/gnuplot/

& Bug in tep is corrected in tep4  Subroutine BEGIN DO 40 I = 1 NC ¨ ND, Subroutine ENERGY DO 90 is removed to avoid doubly counting the diagonal terms.  (July 31, 2019)
&& (August 15, 2019) The same bug as TBMAP in newpen is removed.
New version automatically generates tbmap.gra for drawing band and Fermi surface.
(August 16, 2019) In Subroutine TPOWER dimensions of VX and VY overflow when NDC > 2.  This results in unreliable calculated thermoelectric power.  Now OK up to NDC = 16.
Density of states sometimes overflows: COMMON/TBG/ DENL(100) -> DENL(1000).

For Mac Useres (Before OS 9)

Instruction

Input File

Source

MAC

Output File

extdh.doc

extdh.A.dat
extdh.B.dat
extdh.Fe.dat

extdh.f

extdh.o

hdat.d1

scal.doc

scal.dat

scal.f

scal.o

sdat.d1

tbmap.doc

tbmap.dat

tbmap.f

tbmap.o

tbmap.out

planea.doc

plane.dat

planea.f

plane.o

pdat.d1

dcal.doc

dcal.dat

dcal.f

dcal.o

ddat.d1

 

atoms.dat

trmo.f

 

at.dat

For Mac OSX
1) Download "Input File" and "Exe File" on your Mac OS X.
2) It is important that delimiters of the input file is LF (UNIX). We recommend the use of "mi".
3) Run the exe file from the terminal mode.

Input File

Exe File

Fortran Source

c Source

Output File

extdh.dat

extdh

extdh.f

extdh.c

hdat.d1

scal.dat

scal

scal.f

scal.c

sdat.d1

tbmap.dat

tbmap

tbmap.f

tbmap.c

tbmap.out

tbmap2.dat

tbmap2

tbmap2.f

tbmap2.c

tbmap.out

planea.dat

planea

planea.f

planea.c

pdat.d1

dcal.dat

dcal

dcal.f

dcal.c

ddat.d1

The fifth entry, tbmap2, is for the calclation of the density of states. The input file "tbmap2.dat", which indicates 500 x 500 mesh of the Brillouine zone, should be renamed to "tbmap.dat" before use.
Fourtran is converted to c by f2c.

Huckel Parameters

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