Adding a new dimension to DFT calculations of solids ...
- The program is written in FORTRAN90 and runs under Unix on practically
all platforms (Linux-PCs, IBM RS6000, HP, SGI, COMPAC-alpha, SUNs).
- The most efficient platform changes rapidly with time, although we
expect that the best price/performance
ratio will also in future be some Linux PC based on an Intel architecture (for current benchmark tests click here
). Install the Intel
ifort compiler + Intels mkl-libarary (there is a free non-commercial
version at www.intel.com) or the goto-blas .
It requires at least 128 MB memory for small systems (to about 10 atoms per unit
cell) or more for larger systems. At present we recommend a multicore CPU with 1-2GB memory / core and twice as much
swap space (don't forget to configure the latter!).
We have treated systems up to 100 atoms per unit cell on workstations
with large memory (1-2 GB) and with more than 1000 atoms/cell on clusters with
64 - 1024 cores and fast network. 1 GB
(or 10-1000GB for large cases) of disk space is required.
- k-point parallelization is possible and highly efficient on a cluster of
PCs (Gbit network is enough),
provided a common NFS-file system
is available and login (rsh or ssh) is configured properly.
- A fine grain parallelization for a single k-point is
also available. It requires fast communication (shared memory or fast
networks (Infiniband), Gb Ethernet is not really sufficient), MPI, FFTW and Scalapack.
- In order to use all options (including the graphical user interface
the following public domain packages must be installed on your system:
ghostview (+png support), gnuplot (+png support), acroread (or similar), graphical
www-browser (Netscape), Perl.
Graphical User Interface and User's Guide
A user-friendly environment W2web ("WIEN to WEB") makes it easy to
generate or adapt inputs for many applications. It also guides the
user to perform various tasks (e.g. electron densities, DOS,
A User's Guide (155 pages) (ps, pdf and html versions) explains
all essential steps, input and output files, etc.
See a screen-shot of the Graphical User Interface
Interface to external visualization programs
- The current version of the "WIEN to WEB" interfaces directly with the
visuatization and rendering tool XCrysDen. You can
render the structure, plot 2D and 3D electron densities, generate k-meshes
and visualize Fermi-surfaces.
A structure visualization package with high quality printout. External interface
programs are included.
A structure visualization package + 3D charge density redering. It can read directly the WIEN2k-structure files. For charge density redering an additional python script
from M.Arai is necessary.
- XYZ-Format: Interface program is available.
©2001 by P. Blaha and K. Schwarz