ExampleSetup

CO2 Example

This folder contains an example CO2 gas-phase workflow.

Copy these example files (in CO2 directory) into an exmaple folder in your FIR cluster:

• make_CO2_traj.py
• run.py
• job.slurm

Step 1. Make co2.traj

Run:

python make_CO2_traj.py

This writes:

co2.traj

run.py uses this file as the gas-phase CO2 structure input.

Step 2. Check run.py

Make sure this line points to the same trajectory file:

atoms = read("co2.traj")

Also update any molecule-specific thermochemistry settings in run.py if needed.

Step 3. Submit the Job

Run:

sbatch job.slurm

This submits run.py through the SLURM job file.

Step 4. Monitor the Job

Check queue status with:

sq

Expected Output

After the job completes, you should see files such as:

• co2.traj
• dft.energy
• relaxed.traj
• CONTCAR
• OUTCAR
• final.energy