CONDENSED MATTER THEORY GROUP: PROFESSOR CATHERINE STAMPFL

COMPUTATIONAL RESOURCES

Available software
Name
Person(s) to look for
Description

Leigh Weston

PAW / ultrasoft pseudopotential planewave DFT code

Carl Cui

Full potential linearized augmented planewave code

Carl Cui

All-electron / pseudopotential localized numerical basis DFT code

Sherif Tawfik

Pseudopotential localized numerical basis DFT code

Xiangmei / Simone

Ultrasoft pseudopotential planewave DFT code

Carl Cui

Atomic structure plotting / analysis (Well suited for WIEN2K, PWscf, FHI98md, VASP and more) (Unix platform)

Geoff

Atomic structure plotting (MS Windows platform)

Visualizing interface to Materials Studio Suite (MS Windows platform)

Carl Cui, Leigh Wetson

Display and manipulation of isolated molecules and periodic systems (Unix and MS Windows platform)

Leigh Wetson

Visualizing interface to the VASP code (Unix and MS Windows platform)

Aloysius

Powerful, full-featured software package for the visualization of scientific, engineering and analytical data (Unix and MS Windows platform)

Robyn

Smart design tools for producing more creative and accurate graphics (MS Windows platform)
Physics IT support
High-level language and interactive environment that enables you to perform computationally intensive tasks faster than with traditional programming languages
Physics IT support
A numeric and symbolic computational engine, graphics system, programming language, documentation system, and advanced connectivity to other applications

Physics IT support

A WYSIWYG 2D plotting tool for the X Window system

Physics IT support

Command-line driven interactive data and function plotting utility
Physics IT support
Software for data analysis, visualization, and cross-platform application development

Useful Online Links

American Mineralogist Crystal Structure Database
This site is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasests from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation.

Open Access Crystallography Database
The goal of this project is to provide 3D visualizations of crystal structures and morphologies in order to help educating future materials scientists and engineers worldwide. This website is also used for research purposes by the Nanocrystallography Group and in class room demonstrations of introductory materials science and engineering courses at Portland State University (PSU). All collected data are freely available over the internet.

WinXMorphTM
WinXMorph is a free-for-educational-use program for Windows 2000, XP with which realistic still or animated crystal shapes (morphologies) are created from crystallographic data (metric, (hkl) - Miller indices and central distances) as input and *.wrl (VRML V2.0 utf8) files as output, that can be inserted on web pages (see the publications in J. Appl. Cryst. 2005 and J.Appl. Cryst. 2007 )

Wulffman
Wulffman is a program for interactively examining the Wulff shapes of crystals with specified symmetries. The Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints. For a periodic crystal, i.e., one that can be generated by periodic repetition of a simple unit cell , the Wulff shape must be consistent with the crystallographic point group symmetry of the underlying crystal. The point group is simply the set of all point isometries (rotations, roto-inversions, and reflections) that leave the environment around a point unchanged. In the most general case, the Wulff shape will be a convex polyhedron whose faces (facets) correspond to crystal planes that are low in energy.

The FactSage SGTE alloy database (Collection of other databases)
The SGTE database is an extensive new update (2004) of the previous SGSL (1991) alloy database. 78 elements are included in this database.From among these elements, there are some 300 completely assessed binary alloy systems (ca. 155 in the old SGSL database) together with about 120 ternary and higher-order systems (ca. 70 in the old SGSL database) for which assessed parameters are available for phases of practical relevance. The systems now incorporate 177 different solution phases (64 in SGSL) and 588 stoichiometric intermetallic compound phases (263 in SGSL). A large number of new published assessments, some amendments and some updates are now incorporated in this significantly upgraded general alloy database. The database is intended to provide a sound basis for calculations relating to the production, heat treatment, constitution, and application of a wide range of alloy types. All the assessed binary systems included in the SGTE alloy database are described over all ranges of composition and temperature, i.e. the assessed data provide a good description of the complete phase diagrams and thermodynamic properties for the binary alloy systems concerned.

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