exciting input reference version lithium

 

About this Document

 
In order to perform an exciting calculation an XML input file called input.xml
must be provided.
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 (http:
//en.wikipedia.org/wiki/XML#Key_terminology). Example: The ele-
ment groundstate is used to set up a self-consistent calculation of the
ground-state energy.
• attributes are defined according to the general XML conventions (http:
//en.wikipedia.org/wiki/XML#Key_terminology). An attribute is al-
ways connected to an element. In exciting an attribute generally
specifies a parameter or a set of parameters which are connected to the
corresponding element. Example: The attribute xctype of the element
groundstate defines which exchange-correlation potential is used in the
self-consistent calculation.
The input file of an exciting calculation is named input.xml. A sim-
ple example for an input file can be found here (http://exciting-code.org/
input-file-format-overview). The input file input.xml must be a valid
XML file and it must contain the root element input.
Unless explicitly stated otherwise, exciting uses atomic units ( ̄h = me =
e = 1 ):
• Energies are given in Hartree:
1 Ha = 2 Ry = 27.21138386(68) eV = 4.35926 ·10−18 J
• Lengths are given in Bohr:
1 aBohr = 0.52917720859(36) ◦
A = 0.52917720859(36) ·10−10 m
• Magnetic fields are given in units of
1 a.u. = e
a2Bohr
= 1717.2445320376 Tesla.
Note: The electron charge is positive, so that the atomic numbers Z are
negative.

 

http://exciting.wdfiles.com/local--files/documentation/excitinginputlithium.pdf