Computational


Trial Only. Might have some error

Quantum Espresso


1. DOS Structure Calculations

2. Band Structure Calculations

3. Equation of States

4. Plot of Band Structure and DOS

5. Calculating Elastic Constants

Some Tips:

a) scf calculations
Adding nbnd = '...' gives highest occipied and lowest unoccupied state to calculate band gap.

Fermi Energy is generally calculated with nscf calculation. but it can be calculated in scf if 'smearing' is added. If smearing is not present, the calculations are at 0K. Note: Fermi energy is not well defined at 0K.