DL Visualize
DL Visualize is a new, state-of-the-art package for the visualisation of materials structures
and properties.
DLV v3.0rc3, updated from the MSSC2008
workshop (v3.0rc1), is now
available. This release candidate for the full v3.0 code fully supports
CRYSTAL06. This update from v3.0rc1 is now available for Windows and has a
beta version of the DL_EXCURV and GULP interfaces.
The stable release is v2.5 and features an interface to the ab-initio periodic
Hartree-Fock/DFT software package, CRYSTAL,
the EXAFS analysis program DL_EXCURV and
GULP v1.3.1.
The new version provides the ability to construct and
visualize crystals, surfaces and molecules.
The graphical user interface to CRYSTAL provides a simply and intuitive
method of setting up input decks, and provides a powerful method
of analysing the wavefunctions generated by CRYSTAL and hence of calculating
associated properties. The code also provides a simple method of
generating LEED patterns from complex surfaces and can provide
both single domain and multiple domain patterns.
DLV is available for Windows 2000/XP and Linux (SuSE 9/RedHat 9)
and provides the following functionality:
- calculation and display of LEED patterns.
- identification of the Miller indices of crystal and slab directions.
- saving displayed structures as images or VRML.
- support for 2D and 3D datasets.
- an interface to CRYSTAL03 (and CRYSTAL98).
- an interface to DL_EXCURV v1.0.
- access to the
UK Chemical Database Service for registered users.
- support for remote job submission to
HPCx
The CRYSTAL03/CRYSTAL98 interface has support for
- running SCF jobs locally or remotely.
- displaying charge and spin density isosurfaces or contour maps.
- density of states plots.
- band structure plots.
The charge density of Si calculated using the CRYSTAL interface within
DLV
Future versions will also provide interfaces to control, and
visualise the output from, surface science applications from the
CCP3
program library.
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DLV is free for academic use.
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Reference |
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B.G. Searle, Computer Physics Communications, 137, p. 25 (2001)
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Problems or questions - Contact us
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