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Introduction
The Linearized Augmented Plane Wave (LAPW) method has proven to be one
of the most accurate methods for the computation of the electronic
structure of solids within density functional theory. A full-potential
LAPW-code for crystalline solids has been developed over a period of
more than fifteen years. A first copyrighted version was called WIEN
and it was published by
P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, in
Comput.
Phys. Commun. 59, 399 (1990).
Later significantly improved and updated UNIX versions of the original
WIEN-code were developed, which were called WIEN93 and WIEN95.
This new version, WIEN97, is further improved, especially in terms of
speed, universality, user-friendliness and new features.
WIEN97 is written in FORTRAN 77 (but requires COMPLEX*16) and
requires a UNIX operating system since the programs are linked
together via C-shell scripts. It has been implemented successfully on
the following computer systems: Pentium (PRO) systems running under
Linux, IBM RS6000, HP 730, SGI Power Challenge, DEC Alpha (under OSF1
and Linux), SUN, SNI Fujitsu S100 and NEC SX4. But it was also
reported to run on CONVEX and Cray systems.
Hardware requirements will change from case to case (small cases with
10 atoms per unit cell can be run on a Pentium PC with 64 Mb under
Linux), but generally we recommend a powerful workstation with at
least 128 Mb (better 256 Mb or more) memory and 500 Mb (better 1-4 Gb)
of disk space.
In order to use all options and features (such as the new graphical
user interface WIEN in a BOX or some of its plotting tools) the following public
domain program packages in addition to a F77 compiler
must be installed:
- Tcl/Tk-Toolkit (version 7.4/4.0 or higher)
- emacs
- ghostview
- gnuplot
Usually these packages should be available on modern systems.
If one of these packages is not available it can either be installed
from public domain sources (see Chapt. 11) or the
corresponding configuration may be changed (e.g. using vi instead of
emacs). None of the principal components of WIEN97 requires these
packages, only WIEN in a BOX needs them.
WIEN97 has the following features that are new with respect to WIEN93
and WIEN95:
- it is again much faster. Optimizations in the most time consuming parts
of LAPW1 and LAPW2 have been made. Special routines for new hardware (like the
SGI R10000 processor) have been created.
- iterative diagonalization (for cases with large matrices and few eigenvalues)
- k-point parallelization (including heterogeneous workstation clusters)
- A graphical user interface WIEN in a BOX has been developed. This
should particularly help the novice to get acquainted with WIEN97
but it should be useful for the regular user as well, since it
contains features such as:
- structure file generator
- automatic generation of ``case.inst'' files
- on-line help menue
- guided performance of tasks (band structure, density of states,
spectra, etc ...)
- automatic generation of local rotation matrix.
- spin-orbit coupling
- X-ray emission and absorption spectra
- optical properties
- charge density and X-ray structure factors
- automatic geometry optimization (using forces)
- MD (limited molecular dynamics)
- new GGA potential (Perdew-Burke-Ernzerhof 96)
The development of WIEN97 was made possible by support from many
sources. We try to give credit to all who have contributed. We
hope not to have forgotten anyone who made an important
contribution for the development or the improvement of the WIEN97
code. If we did, please let us know (we apologize and will
correct it). The main developers in addition to the authors
are the following groups:
- C. Ambrosch-Draxl (Univ. Graz, Austria) and her group (R.
Kouba, R. Abt): optical package
- M. Scheffler (Fritz Haber Inst., Berlin) and his group (B.
Kohler, S. Wilke, F. Wagner and M. Petersen): speed-up and
geometry optimizer
- P. Novak (Prague), B. Harmon (Ames, Iowa), and C. Persson
(Linkoping): spin-orbit coupling
- Ph. Dufek (Vienna): molecular dynamics
- D. Kvasnicka (Vienna): speed-up, diagonalization
- M. Nelhiebel, P. Schattschneider (Vienna): elnes
We want to thank those WIEN users, who reported bugs or
made suggestions and thus contributed to the new version.
We want to mention:
- U. Birkenheuer (Munich), A. Chizmeshsya (Arizona), H. Ebert
(Munich), S. Kohlhammer (Stuttgart), H. Krimmel (Stuttgart), C.
Rodrigues (La Plata, Argentina), H. Smolinski (Dortmund), T. Soldner
(Leipzig), S. Wilke (Exxon, USA), B. Winkler (Kiel)
In previous versions the following persons have made major
contributions in the development of the code:
- the co-authors of the original WIEN
- R. Augustyn and Ph. Dufek (Vienna)
- P. Blöchl (IBM Zürich)
- H. Krimmel, M. Fähnle (MPI Stuttgart)
- C. Ambrosch-Draxl (Univ. Graz, Austria)
- M. Scheffler (Fritz Haber Inst., Berlin) and his group
This work was supported by the following institutions:
- Austrian Science Foundation (FWF-Projects P5939, P7063,
P8176, SFB08-11)
- Siemens Nixdorf
- IBM
We take this opportunity to thank for all
contributions.
For suggestions or bug reports please contact the authors by
email:
Next: Introduction to the package
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2000-04-11