k-point set setup
Creation of k-point sets
While you can use the documentation provided here to generate you own -point. It is usually recommended and much simpler to use input generator for this task.
In the FLEUR inp.xml file you typically find a series of XML-tags like this the
<bzIntegration valenceElectrons="20.00000000" mode="hist" fermiSmearingEnergy=".00100000"> <kPointListSelection listName="default-1"/> <kPointLists> <kPointList name="default-1" count="2" nx="2" ny="2" nz="2" type="mesh"> <kPoint weight=" 2.00"> 1.00/4.00 1.00/4.00 1.00/4.00</kPoint> <kPoint weight=" 6.00"> 1.00/4.00 2.00/4.00 2.00/4.00</kPoint> </kPointList> </kPointLists> </bzIntegration>
kPointLists might be put into a separate
kpts.xml file and in the
inp.xml you find the corresponding include.
<bzIntegration valenceElectrons="20.00000000" mode="hist" fermiSmearingEnergy=".00100000"> <kPointlistselection Listname="default-1" /> <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </bzIntegration>
Brillouin zone integration
The highest level tag to be found is the
|valenceElectrons||The total number of valence electrons in your system|
|mode||Method to determine the Fermi level. Supported are:|
|hist - Use the histogram mode. This is the default.|
|gauss - Use Gaussian smearing.|
|tria - Use the tetrahedron method.|
|fermiSmearingEnergy||The Fermi smearing can be parametrized by this energy in Hartree.|
|fermiSmearingTemp||As an alternative to fermiSmearingEnergy a Fermi smearing temperature can be set in Kelvin.|
Selecting a k-point set
Kpointlistselection tag with a single attribute
Listname is used to select the k-point set from the List provided.
Listname has to correspond to a
Name attribute of one of the
The List of k-points
You might have different k-point sets in your setup, these
KpointList XML elements are included into an outer
Usually, the inpgen will generate multiple sets of k-points initially. With further calls to
inpgen you might create further sets.
Kpointlist is defined with the following attributes:
|Name||Name of the k-point set to be used in
|Count||Number of k-points in the set. (optional)|
|type||Description of the type: at present one of mesh,path,tria-bulk,tria,SPEX-mesh,unspecified (optional)|
|nx,ny,nz||Size of the mesh in three spatial directions. (optional)|
|nkq_pairs||Pairs of k,q vectors in a hybrid calculation. (optional)|
kPoint element features the attribute weight and three numbers. The weight is the weight of the point
in the Brillouin zone integration. Each of the three numbers is divided by the value of the
kPointList element to obtain the coordinates of the point. In addition a
label can be provided for use in bandstructure calculations.