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Tutorials: JDOS and OPTICS

JDOS

See examples/Si2_JDOS. This is a simple example of using optados for calculating joint electronic density of states. We choose to recalculate the Fermi level using the calculated DOS, rather than use the Fermi level suggested by castep, and so EFERMI: OPTADOS is included in the Si2.odi file.

  1. Execute castep and optados using the example files. The JDOS is written to Si2.jadaptive.dat. A file suitable for plotting using xmgrace is written to Si2.jadaptive.agr.
  2. Check the effect of changing the sampling by increasing and decreasing the value of JDOS_SPACING in the Si2.odi file.

OPTICS

Two sets of example files are provided for calculations of optical properties. For each example, the castep files containing all the cell and simulation parameters are included, along with an optados input file. We assume that the reader is familiar with the previous sections on DOS and JDOS.

Silicon

examples/Si2_OPTICS/ This is a simple example of using optados to calculate the optical properties of crystalline silicon, which is an insulator.

INSTRUCTIONS:

Corresponding *.agr files are also generated which can be plotted easily using xmgrace.

Aluminium

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Page last modified on September 19, 2012, at 10:54 AM