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This is the first report about the exciting project, It has been an exciting time.
Hydrogen
After we had announced on 9.9.2009 to release Hydrogen we had a busy time preparing everything for the...
This Wiki is provided by exciting developers and users
input.xml
The exciting code uses one input file That is written in XML. To access the data in the input file exciting used the FoX library. The Fox Library can parse the contents of the xml into a...
The loss function of Ag
The loss function, related to a finite momentum transfer process is determined. The q-vector is defined in the <qpointset> element in the input file.
<?xml...
ASE: https://wiki.fysik.dtu.dk/ase/
The support includes
reading and writing structures in the exciting XML formats
the exciting calculator object.
The exciting interface is included in the...
For proposals and feature requests please send a mail to the mailing list. Good quality bug reports are most welcome feedback.
We will create a ticket on the issue tracking tool.
During an exciting calculation the file info.xml is updated with intermediate results and status information. This file has a style sheet associated to it (info.xsl) which allows showing a rich...
Groundstate properties
Many properties are derived from the ground state density or the Kohn-Sham-orbitals.
Examples:
Band structure
Total energy
Charge density
Fermi energy
Density of...
Mailing list
The best way to contact the exciting community is through our mailing list. You may subscribe by sending an email to
excitingdft+subscribe@googlegroups.com
or via the website...
Stress tensor (Pasquale Pavone, Materials Center Leoben & University of Leoben)
Elastic properties (Pasquale Pavone, Materials Center Leoben & University of Leoben)
Phonon dispersion...
How things work and where to plug in.
Input File Parser
How to use the exciting parser to access exciting input files
!! obsolete should be consolitatet into Getting Involved
Participation
We strongly encourage participation of researchers in the code development. We want to provide a clear path for collaboration...
We target at a test-driven, distributed development.
Researchers clone the git repository and start working on their feature. If an implementation
includes a test for the feature,
doesn't break...
Tutorials
Getting started gives an idea how things work.
The first tutorial depicts the typical work flow of a calculation in a step by step manner.
A simple volume optimization is explained for...
Hydrogen
How to cite
A reference publication is in progress. Meanwhile, please refer to http://exciting-code.org.
License
Here are informations about the license.
Source
Get the source distribution...
HoW exciting!
Hands-on Workshop on Excitations in Solids Employing the exciting code.
CECAM - Head Quarter, Lausanne, Nov. 11-17, 2010
More information on the CECAM web-page
Go to online...
exciting or EXC!TiNG as it is sometimes written is the DFT Package this site is all about.
This template converts exciting input into the file format of the sgroup symmetry detection tool.
use:
xsltproc exciting2sgroup.xsl input.xsl > output.dat
or directly from the internet...
Template to create struct file from exciting input.xml.
The wien struct files includes information that on the exciting side is rather held in the species files than in the input file such as...
exciting is a computer programm written in FORTRAN. The code can be compiled into different binaries because they use different compile options or libraries therefor we have:
excitingser serial...
clone
getsubmodule libbzint
compile
test
submit patch
Sometimes one may want the result as a function of one or more values. In order to get a grid of all permutations you my use this expandset.xsl template.
This template takes a source file of the...
General
High precision all-electron DFT code based on the FP-LAPW method including local-orbitals
Various xc functionals available
Calculation of forces and structural optimization
Treatment of...
Gdis is a molecule/crystal editor. It can export a simple xyz XML format of which this is the conversion template to exciting input.
<?xml version="1.0" encoding="UTF-8"...
The species program determines the initial linearization energies, the core-valence separation and the semi-core states from the tabulated data corresponding to the chemical elements. To this end,...
Most probably you will have perl installed. It is most ubiquitous, at least all the supported platforms
We strongly encourage participation in the code development. We want to provide a clear path for collaboration and a transparent process for including patches.
A good starting point is the mailing...
Input
exciting takes one input file to calculate the desired properties. It is called input.xml
<?xml version="1.0" encoding="UTF-8"?>
<input...
The program xsltproc comes with libxslt, which is part of the gnome project and is therefore available on most Linux installations and also on Mac OS X. Find it out by typing on the command...
Git is a distributed source-code management tool. To learn git, watch some introductory video on the git website.
github
Get the exciting repository from the current maintainer on the...
How to join this Site?
Notation for spacegroups
see:
http://de.wikipedia.org/wiki/Hermann-Mauguin-Symbol
or
http://en.wikipedia.org/wiki/Hermann–Mauguin_notation
The current package is based on a code which was originally developed at the University of Graz within the EU Research and Training Network EXC!TiNG, copyright by Kay Dewhurst, Sangeeta Sharma, and...
Step by step examples that should be recreate able with no additional knowledge.
The first has yet to come.
We have a journal publication in the works which should be the reference for the exciting code. It's not out yet. Meanwhile please refer to http://exciting-code.org
Logo...
Install Source
Requirements
Fortran90 compiler — we tested the compilers listed on: Supported Platforms
perl: Get Perl
xmlib2, xsltlib: Get xsltproc
gnu make
Optional Requirements
Optimized...
If you are allowed to edit pages in this Site, simply click on edit button at the bottom of the page. This will open an editor.
To create a link to a new page, use syntax: [[[new page name]]] or...
Getting eclipse
The easiest way to get eclipse with all necessary plug ins is from Yoxos.
The web-interface allows for selecting the required plug ins and for downloading a .tgz bundle for linux,...
The spacegroup program takes a crystal definition as input and generates all the atom positions for the unit cell or if wanted supercell. In the spacegroup input one defines the space group by...
foldunfold
Table of Contents
<Root>...
This input reference lists the elements and attributes available to define an input for an exciting calculation. The input file is named input.xml it must be a valid XML file and it must contain...
This input reference lists the elements and attributes available to define an input for an exciting calculation. The input file is named input.xml it must be a valid XML file and it must contain...
The input file can be opened in the web browser when the right xslt template is associated with it.
The browser shows a jmol view of your structure and all the used input elements with links to...
on a recent ubuntu
sudo apt-get install python-libxml2 python-matplotlib python-numpy ipython python-scipy python-tk
should do the job.
The end of 2009 was dominated by the KITP Workshop in Santa Barbara Excitations in Condensed Matter: From Basic Concepts to Real Materials. It gave occasion for many interesting discussions and...
Who can join?
Everybody who is interested to contribute
Join!
So you want to become a member of this site? Tell us why and apply now!
Or, if you already know a "secret password", go for it!
The exciting code is distributed under the terms of the GNU General Public License.
exciting is free software; you can redistribute it and/or modify it under the terms of the GNU General Public...
Excited states for Lithium Fluoride
We will calculate the dielectric function of LiF by two different approaches, i.e. via the BSE formalism and then TDDFT utilizing the BSE-derived kernel.
The...
For an 8x8x8 k-mesh the BSE spectrum of LiF is reasonably converged:
When the data once is there in XML, templates can be used for other steps too. The next template generates a job script from the sets definition. It creates a job script for the Tivoli LoadLeveler...
Monthly reports sum up the recent activities on a page. We try to announce the new report every 20th.
20 Oktober 09 Report
November 09 Report
Jannuary 2010 Report
What MPI to use
OpenMPI
POE
INTELS MPI
Tobias Burnus found out why-does-gfortran-not-work and reported the bugs to the gcc team who actually fixed it for gcc 4.5.
The exciting code has been used for calculations presented at the...
Excercises
Silver
Band structure
DOS
Volume optimization
Loss spectra
LiF
Optical spectra whithin TDDFT and BSE
Usefull links:
examples_and_templates.tgz
input reference
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0" xmlns:xsl="http://www.w3.org/1999/XSL/Transform" >
<xsl:template name="table">
<xsl:param...
You can describe a setup for a experiment description like:
<?xml version="1.0" encoding="UTF-8"?>
<setup>
<param name="gmaxvr">
<val>7 </val>
<val>8 <dep...
The program sgroup is a utility to determine the space group of a structure. It can be obtained from
http://cpc.cs.qub.ac.uk/summaries/adon
Home
Getting Started
Features
The LAPW Method
Documentation
Input Reference
Template Market
Contact
Discussion Forum
Development
People
Roadmap
Getting Involved
Bug...
Input Template
A frequent task in scientific computer simulation is to do many similar calculations, where one needs to vary only one or a few parameters. We refer to this method as the aggregate...
Members:
Moderators
Admins
Multithreaded smp Libraries
get the latest release
The spacegroup program is a tool which is included in the exciting distribution. Starting from the spacegroup number and the Wyckoff positions of the inequivalent atoms, all atomic positions and...
with the 2009 release we converted most file formats to xml: why xml
There are many different FORTRAN compilers out there and they are sometimes not as compatible as we might like.
compiler
operating system
status
ifort
linux
tested problems on...
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...
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)....
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...
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...
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...
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...
https://www.assembla.com/spaces/excitingDFT/tickets
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...
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...
Calculation monitoring with the web browser
For monitoring multiple calculations in the web browser you can leverage the Xml Web View idea. The interface described here creates a summary web page...
Volume optimization is a simple case of an aggregation property. This example shows how to set up the inputs for the data points with the help of a template and how to determine the optimal volume...
We are working hard on a release. In between sign up for the mailing list:
http://groups.google.com/group/excitingdft
Apply for membership
Virtually all modern browsers have XSLT capability built in
webkit based (Safari Galeon Konqueror Chrome)
firefox
IE
Unfortunately thats not the whole story. (But allmost)
The least complicated...
According to Wikipedia, the world largest wiki site:
A Wiki ([ˈwiː.kiː] <wee-kee> or [ˈwɪ.kiː] <wick-ey>) is a type of website that allows users to add, remove, or otherwise edit...
It is a text file format to serialize all kind of data. It is also referred to as structured text. It is well suited to replace data files that would be commonly stored as a plain text file.
Useful...
The current versions of gfortran do not work with FoX, the XML library that is included in the distribution. The reason appears to be some compiler bug. gfortran does compile FoX, but causes an...
Xml, the extended markup language is a standard for structured documents and data serialisation. It uses the same markup with the angle brackets as HTML. The rules that distinguish a valid xml file...
use:
xsltproc xml2ascii.xsl xmlfilewithnumericdata.xml
or directly from the web
xsltproc http://xml.exciting-code.org/visualizationtemplates/xml2ascii.xsl...
use:
xsltproc xmlband2agr.xsl bandstructure.xml
or directly from the web
xsltproc http://xml.exciting-code.org/visualizationtemplates/xmlband2agr.xsl bandstructure.xml
source:
<?xml...
use:
xsltproc xmlfermis2bxsf.xsl fermisurface.xml > filename.bxsf
xcrysden --bxsf filename.bxsf
or directly from the web
xsltproc...
Conversion template to generate an XCrysDen structure file (.xsf file) out of the exciting input.xml file.
How this template is used:
xsltproc xmlinput2xcf.xsl input.xml >...
Input Schema
The new exciting input file syntax is formally described in the schema. The schema is written in XML Schema, the language to describe XML grammar and data types.
Assisted Input
An XML...
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
<xsl:output method="text" />
<!-- usage: xsltproc...
Templates work very well for many tasks but for some very frequent displays one rather liked a one stop display tool. It is impressive how a web browser can be used for visualization and...
The Xml Stylesheet Language Transformations
Is further described here on the page Templating Tools. And the templating language which is used in many parts of exciting. See Template Market
