diff --git a/docs/workshop/02_bands_dos.md b/docs/workshop/02_bands_dos.md index cbfa1e8..a8178e4 100644 --- a/docs/workshop/02_bands_dos.md +++ b/docs/workshop/02_bands_dos.md @@ -41,8 +41,10 @@ Move into the graphite directory, look at the CASTEP .cell and .param files and To the .param file the task (which lets CASTEP know what you want it to do) needs to be changed to: ``` -task : bandstructure +task spectral +spectral_task bandstructure ``` + The .cell file requires a path through the Brillouin Zone along which you want the bandstructure to be plotted: ``` diff --git a/docs/workshop/07_xc.md b/docs/workshop/07_xc.md index 0c2096b..71a7f4c 100644 --- a/docs/workshop/07_xc.md +++ b/docs/workshop/07_xc.md @@ -50,7 +50,8 @@ In this first exercise, we shall explore how to use different XC functionals to Amend this to say: ``` - task : bandstructure + task spectral + spectral_task bandstructure ``` 3. We can also choose the XC functional that we wish to employ in the param file. If we set diff --git a/docs/workshop/bandstructure.tgz b/docs/workshop/bandstructure.tgz index 4641650..b31a260 100644 Binary files a/docs/workshop/bandstructure.tgz and b/docs/workshop/bandstructure.tgz differ