ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
Warning: ASE2 has an interface to MMTK, but ASE3 has not. There may be a problem with MMTK and
numpy?
Let us know if you need MMTK, and we will take a look at it.
exciting
Introduction
exciting is a full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented
planewave (LAPW) method. It can be applied to all kinds of materials, irrespective of the atomic species
involved, and also allows for the investigation of the core region. The website is http://exciting-code.org/
The module depends on lxml http://codespeak.net/lxml/
Exciting Calculator Class
class ase.calculators.exciting.Exciting(dir=’calc’, template=None,
speciespath=’http://xml.excitingcode.org/species/’,
bin=’excitingser’, kpts=(1, 1,
1), **kwargs)
Exciting calculator object constructor
dir: string directory in which to execute exciting
template: string Path to XSLT template if it should be used default: none
speciespath: string Directory or URL to look up species files
bin: string Path or executable name of exciting default: excitingser
kpts: integer list length 3 Number of k-points
kwargs: dictionary like list of key value pairs to be converted into groundstate attributes
There are two ways to construct the exciting calculator.
Constructor Keywords One is by giving parameters of the ground state in the constructor. The possible attributes
can be found at http://exciting-code.org/input-reference#groundstate.
class exciting.Exciting(bin=’excitingser’, kpts=(4, 4, 4), xctype=’GGArevPBE’)
XSLT Template The other way is to use an XSLT template
class exciting.Exciting(template=’template.xsl’, bin=’excitingser’)
The template may look like:
created from template
128 Chapter 7. Documentation for modules in ASE