STATIC: Auxillary Codes and Scripts |
Version 1.25 |
Creation Date: 28 Aug 2002 |
Last Modified: 28 Aug 2002 |
Both Example 12 and Example 14 use several scripts and auxillary programs to obtain results. These programs are protected with the same username and password used to obtain the static source code. See How to Obtain the Source Code for details. The files are stored in this directory, or you can download the file SCRIPTS.tgz to obtain the entire package as a gzipped tar file. Follow the instructions in the INSTALLATION file to get these programs working properly.
The file
skingen is a Perl
script which automates the construction of the SKIN
input file.
Its use is described in Example
14. Note that after installation, this script (but not the
auxillary files it calls) may be moved to a directory in your
path.
The file plotdos is a Perl script which automates the calculation and plotting of the electronic density of states (DOS) and optionally the band structure of several cubic lattices. Its use is described in Example 12. Note that after installation, this script (but not the auxillary files and programs it calls) may be moved to a directory in your path.
The following Fortran sources are used in conjunction with plotdos:
bandplot.f
is a small Fortran 77 program
which takes the output from a QLMT
file and
converts it into a form which can be used by
gnuplot
to plot electronic band structures. For
more details, see Example
7.qdos.f
is a ``quick and dirty'' program for
converting the eigenvalue information in a QLMT
into an
electronic density of states. (See Example 9.) The theory behind
this code is outlined in the comments and is based on the
paper of M.J. Gillan [J. Phys. Condensed Matter
1 689-711 (1989)].qfermi.f
is a program which reads an
unformatted Fortran QLMT file and determines the Fermi level
and total band structure energy for a given Fermi
temperature.dosplot.f
is a simple program which reads in
the data from an unformatted Fortran QLMT file and puts it
into a form understandable by the programtetrahedron.f
, determines the electronic Density of
States (DOS) by the tetrahedron method, provided that
eigenvalue information is generated for the proper k-points
(see the SKIN file generated by plotdos
) and
placed in the proper format (by dosplot
).There are also several other files and subdirectories included in this distribution. They should remain in the installation directory, with world read access.
Note that all of these programs are subject to the standard disclaimer.
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