Skip to content

Commit

Permalink
Update 01_bonding.md
Browse files Browse the repository at this point in the history
removing old instructions to copy files to local machine
  • Loading branch information
jkshenton authored Sep 16, 2024
1 parent 9ee3479 commit 3e8488e
Showing 1 changed file with 20 additions and 19 deletions.
39 changes: 20 additions & 19 deletions docs/workshop/01_bonding.md
Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ The `Si_00.usp` file is a pseudopotential file, you do not need to understand it
$ nano Si2.param
```

4. It is useful to view the structure before submitting your calculation using CASTEP. Copy the `Si2.cell` to your local machine using the sftp window (left) in mobaXterm.
4. It is useful to view the structure before submitting your calculation using CASTEP. You Jmol and Vesta are installed on the VM and can both be used to visualise the `Si2.cell` file.

5. Cell Structure Visualisation
* ### Jmol
Expand Down Expand Up @@ -89,9 +89,7 @@ The `Si_00.usp` file is a pseudopotential file, you do not need to understand it

* Find the section of the file which monitors the SCF loop and the approach to convergence. How many SCF iterations did it need?

7. Copy the output files `Si2.castep` and `Si2.den_fmt` to the local machine using `sftp`.

8. Visualisation of the charge density
7. Visualisation of the charge density
* ### Jmol
Jmol can also be used to view the isodensity map, open the `.castep` file by dragging and dropping the `Si2.castep` file into the Jmol window.

Expand All @@ -102,8 +100,9 @@ The `Si_00.usp` file is a pseudopotential file, you do not need to understand it
$ isosurface rho cutoff 14 "Si2.den_fmt" lattice { 2 2 2 }
```
Note: you can use the `cd` command within Jmol to navigate to the folder with your `.castep` files.
Jmol uses forward slash for paths to files on windows and linux based machines.
Note: you can use the `cd` command within Jmol to navigate to the folder with your `.castep` files.

Jmol uses forward slash for paths to files on windows and linux based machines.
This `Si2.den_fmt` file is a formatted file produced by CASTEP that contains the value of the electron density on a grid of points. This isosurface command in Jmol plots an isodensity surface over your atomic positions.

* ### Vesta
Expand All @@ -112,10 +111,12 @@ This `Si2.den_fmt` file is a formatted file produced by CASTEP that contains the
```
cp Si2.den_fmt Si2.charg_frm
```

Now edit the file `Si2.charg_frm` with a text editor to remove the first 11 lines. The file should now begin with `1 1 1` and a number. You can now open `Si2.charg_frm` with Vesta. Note that Vesta needs both the `.cell` and `.charge_frm` files to make a plot. If you are working on a remote machine you will need to copy both of these back to your local machine to view with Vesta. You can find a walkthrough video of this process [here](https://youtu.be/_c2Hk4jxmm4).

![Silicon Charge Density](../img/silicon_charge_density.png)
An alternative way to plot charge densities (and much more besides) is [c2x](https://www.c2x.org.uk).

An alternative way to plot charge densities (and much more besides) is [c2x](https://www.c2x.org.uk).

### Answer the following questions:
1. Can you explain what you see as you vary the isosurface value?
Expand All @@ -125,15 +126,15 @@ This `Si2.den_fmt` file is a formatted file produced by CASTEP that contains the

9. Repeat steps 1-8 using input files for sodium chloride and aluminium.

```
/course_materials/Al.tgz
/course_materials/NaCl.tgz
```

### Think about the following questions:

* Note what similarities and differences you find compared to silicon?
* Does this help explain the difference in bond chemistry between silicon, sodium chloride and aluminium?
* Does this help explain why there are many reasonable classical potential functions for NaCl to be found
in the simulation literature, but that finding good potentials for silicon is a very tough challenge?
* What about aluminium, can you find good potentials for aluminium?
```
/course_materials/Al.tgz
/course_materials/NaCl.tgz
```
### Think about the following questions:
* Note what similarities and differences you find compared to silicon?
* Does this help explain the difference in bond chemistry between silicon, sodium chloride and aluminium?
* Does this help explain why there are many reasonable classical potential functions for NaCl to be found
in the simulation literature, but that finding good potentials for silicon is a very tough challenge?
* What about aluminium, can you find good potentials for aluminium?

0 comments on commit 3e8488e

Please sign in to comment.