Merge pull request #6 from jkshenton/develop

spectral task in .param files
castep-docs · Sep 16, 2024 · c11eb18 · c11eb18
2 parents 10a6db7 + f9b4616
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diff --git 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
@@ -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