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comment out orbitals2bands guidance pending bugfix #13

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Sep 17, 2024
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comment out orbitals2bands guidance pending bugfix #13

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7 changes: 4 additions & 3 deletions docs/workshop/02_bands_dos.md
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Expand Up @@ -11,7 +11,7 @@ First you will look at the CASTEP input files (.cell and .param) used to produce

Next you will use the perl script dispersion.pl which can be used to take CASTEP output and plot band structure diagrams.

Then you will use orbitals2bands. A tool which provides more information about the orbitals that contribute to different bands in your band structure diagram.
<!-- Then you will use orbitals2bands. A tool which provides more information about the orbitals that contribute to different bands in your band structure diagram. -->

Finally you will look at the band structure of iron, to show how magnetic systems can be studied using CASTEP, you will also plot the density of states of iron using dos.pl.

Expand Down Expand Up @@ -72,13 +72,14 @@ $ dispersion.pl -np -xg -bs -symmetry hexagonal graphite.bands | xmgrace -
```
The `-xg` option tells dispersion.pl that you are using grace to plot the band structure, the `-bs` option tells the script that you want to plot using CASTEP output files, the `-symmetry hexagonal` option labels the high symmetry points on the bands structure plot.

When you view this band structure plot you will notice the bands are coloured from lowest to highest energy. Using information about the wavefunction CASTEP can improve this band structure plot, so bands are coloured due to the orbitals that contribute. The `orbitals2bands` tool can be used to alter the `Si.bands` file represent the orbitals that contribute to the bands. This tool can be run in the same directory that you ran CASTEP in.
<!-- When you view this band structure plot you will notice the bands are coloured from lowest to highest energy. Using information about the wavefunction CASTEP can improve this band structure plot, so bands are coloured due to the orbitals that contribute. The `orbitals2bands` tool can be used to alter the `Si.bands` file represent the orbitals that contribute to the bands. This tool can be run in the same directory that you ran CASTEP in.
The program `orbitals2bands` overwrites your `Si.bands` file, so it's best to copy it to another file to preserve it

```
$ cp graphite.bands graphite.bands.orig
$ orbitals2bands graphite
```
```
-->


## Example 2 - Silicon and Aluminium.
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