Band Calculation Programs

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 and scal format

General Instructions: energy.pdf manual

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 ‘gfortran xxxx.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)
The following exe files are compiled on a Windows 64 bit PC (September 16, 2023).

Instruction	Input File	Source	Windows	Output File
extdh1.pdf	extdh.dat	* extdfg.f +	* extdhg3.exe	extdh.out fort.10
scal1.pdf	scal.dat fort.10	scal.f scalg.f + scalg1.f ++ scalg2.f +1 scalg5.f +2	scalg.exe scalg4.exe scalg5.exe	scal.out
tbmap1.pdf	tbmap.dat fermi.plt	tbmap.f tbmap5.f ^&	tbmap3.exe tbmap5 ^&	tbmap.out tbmap.gra
tbmap for DOS calculation**		tbmap2.f	tbmap2.exe
tbmap for Zero Gap ***		tbmap3.f	tbmap3.exe
+++	tbmap.gra fermi.plt		gnuplot
planea.pdf ET.gif	planea.dat	planea.f	planea.exe	planea.out
	atom.cif trcifg.dat	trcifg.f # trcifg2.f trcifg3.f trcifg4.f $ trcif8.f	trcif.exe trcifg.exe trcif2.exe trcifg3.exe trcifg4.exe trcif8.exe	at.dat

*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 ｮ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.
tbmap3 does not include the diagonal terms correctly when ND > NC. This bug is removed on May 11, 2024.

+ extdhg and scalg (February 6, 2018)
Valid for the 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) … 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.

$ Automatically change the order of atomic coordinates for the respective atom species like S1-S8, C1-C10, and H1-H8. You need not change the atom order in atom.cif. (August 15, 2024)

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 a 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	Windows	Output File
dcal.pdf*	dcal.dat	dcal.f	dcal.exe ***	ddat.d1
kai.pdf	tbmap.kai.dat kai.plt	kai.f	PC	tbmap.out tbmap.gra tbmap.kai
tep.pdf**	tep.dat	tep4.f ^&^&&	tep4.exe ***	tep.out tep.gra
++++	tep.gra tep.plt		gnuplot
RS.pdf	RS.csv	RS.f	RS.exe	RS.out
	tep.dat	tep5X1.f tep5.f tep6.f	tep5X1.exe tep5.exe tep6.exe	tep.out
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.

& 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).

Huckel Parameters

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