Grid & Output Files

This section controls the output of various physical quantities on the real-space grid. These files are typically used for visualization and post-processing analysis.

• SaveRho: Saves the total self-consistent charge density (ρ). This is the most common output, used to visualize where electrons are located in the system.
• SaveDeltaRho: Saves the deformation charge density (ρ_total - ρ_atomic). This highlights changes in charge distribution due to chemical bonding, making it excellent for visualizing covalent bonds and charge transfer.
• Grid File Format: Allows you to choose the output format. 'cube' is a popular choice for compatibility with visualization software like VMD or VESTA.