GroupTheory`
GroupTheory`

GTTbReadDOS

GTTbReadDOS[file,namelist]

reads results of DOS calculations, performed with SimPack. file contains the corresponding results and namelist contains names of the different DOSes for the plot

Details and Options

  • The FORTRAN band structure program is usually helpful to calculate the band structure for a large amount of k-points for DOS calculations. It can be also used to calculate a band structure with modified or fitted parameter sets. By means of SimPack also densities of states can be calculated. The list namelist contains information about the calculated partial densities of states.
  • The following option can be used:
  • GOVerboseTrueControls the output of additional information.
    GOPlotDos"DOS"Contrls the plots of the DOS.
    FrameLabel{"Energy","DOS"}Standard option ListPlot.
    PlotLabel"Density of states"Standard option ListPlot.
    PlotStyle{Blue,Orange}Standard option ListPlot.
    Filling{}NoneStandard option ListPlot.

Examples

open allclose all

Basic Examples  (3)

First load the package:

Set the directory.

Total density of states  (1)

Load the total density of states and plot the result.

Partial densities of states   (1)

Load the partial densities of states and plot the results.

Options  (3)

The use of the standard options PlotRange, PlotStyle, FrameLabel, PlotLabel, Filling of ListPlot is not discussed here.

GOVerbose  (1)

Output of additional information will be suppressed. Only the plots are presented.

GOPlotDos  (1)

For this option are allowed: "NONE", "ALL", "DOS", "PDOS", "DOS+IDOS". It is checked, if the data set allows contains enough data for the print. If not only a part of the plot is presented and an information is printed. If "NONE" is used, no plots appear, but the output contains the DOSes.

The data set cu_tot.dos does not contain partial DOSes, i.e. only the total DOS is plotted.

The data can be used for another type of plot or further discussions.