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.ff 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 |
extdh.f
* extdfg.f + |
extdh.out |
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scal.dat |
scalg.f + scalg1.f ++ scalg2.f +1 scalg5.f +2 |
scal.out |
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tbmap5.f & |
tbmap**** |
tbmap.out |
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tbmap for DOS calculation** |
|
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tbmap for Zero Gap*** |
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|
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+++ |
tbmap.gra |
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planea.out |
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atoms.dat |
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at.dat |
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atom.cif |
trcifg.f # |
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 ** |
hdat.dat |
|
MOPAC -> scal input ### |
hdat.out |
trpacg2.exe ** |
trpacg1.f #1 |
fort.50 |
MOPAC->atom.xyz->atom.dat #### |
atom.xyz |
trcifm.exe
** |
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 ** |
|
MOPAC3.9 (32) results -> scal * |
trpac.exe ** |
|
MOPAC7.21(64) results -> scal * |
trpac1.exe ** |
|
extdh -> |
extdh3.exe ** |
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.exe *** |
ddat.d1 |
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PC |
tbmap.out |
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tep.pdf** |
tep4.f &@&& |
tep4 *** |
tep.out |
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++++ |
tep.gra |
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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 |
hdat.d1 |
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sdat.d1 |
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tbmap.out |
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pdat.d1 |
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ddat.d1 |
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|
atoms.dat |
|
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 |
hdat.d1 |
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sdat.d1 |
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tbmap.out |
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tbmap.out |
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pdat.d1 |
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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.