Yes, DFT (Density Functional Theory) codes like Wien2k or similar codes can indeed be used to calculate properties like Electron Affinity, Vacuum Energy, and Work Function. These properties are crucial for understanding the electronic structure and surface properties of materials, and they play a significant role in semiconductor physics and device simulations like SCAPS 1D.

Here's how you can approach calculating these properties using DFT:

When performing these calculations, keep in mind:

• Methodology: You'll typically use plane-wave DFT codes like Wien2k to perform these calculations. DFT codes usually offer various functionals and basis sets to choose from, so selecting an appropriate functional for your material is crucial.
• Convergence: Ensure that your calculations are well-converged in terms of basis set size, k-point sampling, and energy cutoffs. These parameters affect the accuracy of your results.
• Charge Neutrality: For solid materials, ensure that you maintain charge neutrality by having equal numbers of positive and negative charges.
• Surface Considerations: Depending on whether your calculations involve bulk or surface properties, you might need to consider the appropriate surface terminations and slab thicknesses.
• Post-Processing: Once you have the calculated total energies, you can extract the relevant properties using appropriate formulas.

Since the specific instructions and options can vary based on the DFT code you're using (like Wien2k) and the version of the code, I recommend referring to the code's documentation and potentially consulting experts familiar with the code to ensure accurate and meaningful results for your chalcopyrite compounds.