What are templates again? See Templating Tools! Visualization Templates xml2ascii.xsl converts XML plot output to ASCII columns. Supports 1d,2d,3d plots band structure and Fermi surface….
Templating Most DFT applications require many similar calculations in order to find out how specific properties depend on certain input parameters. This requires a "design of experiment" (DOE)….
This web page lists all elements and attributes that can be used in the input file of an exciting calculation: elements are defined according to the general XML conventions. Example: The element…
This web page lists all elements and attributes that can be used in the input file of an exciting calculation: elements are defined according to the general XML conventions. Example: The element…
This web page lists all elements and attributes that can be used in the input file of an exciting calculation: elements are defined according to the general XML conventions. Example: The element…
This web page lists all elements and attributes that can be used in the input file of an exciting calculation: elements are defined according to the general XML conventions. Example: The element…
Element: crystal Defines the unit cell of the crystal via the three basis vectors and, optionally, via the attributes scale and stretch. Find an example here. contains: basevect (3 times) XPath:…
Testing Next to version control and bug tracking automated testing is important to collaborative software development. We initiated a test framework in the test subdirectory of the source tree….
Tutorial Simulation flow A typical DFT calculation follows the pattern: exciting is a program that uses only one input file and writes a set of outputs into the working directory. Edit the input file…
This page is a continuation of Ag-bandstructure. The input The density of states (DOS) is a grounstate property and therefore is requested by adding the dos element to the properties element just…
exciting We are happy to present exciting hydrogen, the first official release of the exciting code. It is a full-potential all-electron density-functional-theory (DFT) package based on the linearized…
To give a first brief introduction how to write input files, we give an example which is based on the absolutely necessary parameters only. The basic building blocks of XML are elements, which can…
Some theoretical background is soon to be found here.
The current developers team at the Chair of Atomistic Modelling and Design of Materials, University of Leoben consists of (in alphabetical order) Claudia Ambrosch-Draxl: concepts, general management …
Tools that work well with exciting … or make it even useful at all. Visualize XML data with python and matplotlib
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Tutorial Simmulation Flow A DFT simmulation follows the pattern exciting is one program that takes one input-file and writes a set of outputs into the working directory. The structure generation is…
ecxiting can do TDDFT/BSE with the excited states (xs) part. These tutorials show two examples that can be calculated within half an hour each. Getting excited states via BSE and TDDFT: LiF TDDFT…
Matplotlib is a relatively new package in 2d visualization, but it appears to get most things right. It is programmed as a package for python. This means that one can use python libraries to extract…
