Solution LAB2 guanine 2: Difference between revisions
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Repeat the same calculation of step 1 by changing the volume of your supercell (e.g celldm(1)=20,25,30). You can also use a script to automatise the runs. | Repeat the same calculation of step 1 by changing the volume of your supercell (e.g celldm(1)=20,25,30). You can also use a script to automatise the runs. | ||
Then collect the results of the energy level as a function of the volume. | |||
Revision as of 14:52, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise2
Step 1
To calculate HOMO and LUMO level perform an scf and next an nscf calculation adding empty states (e.g. nbnd = 36) Then you can inspect the eigenvalues or:
> grep "highest occupied, lowest unoccupied level"
Step 2
Repeat the same calculation of step 1 by changing the volume of your supercell (e.g celldm(1)=20,25,30). You can also use a script to automatise the runs.
Then collect the results of the energy level as a function of the volume.