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Welcome to the VASP4CLINT wiki!

In the first part, a short overview of different calculation types that we are doing with VASP is given. It includes some tips which we found to be useful over the last years. The original VASP Wiki is of course still the main reference, but this overview could be really helpful if you just want to setup quick a new calculation of a certain kind and want to know what exactly needs to be done for this.

• Description of Input Files
• Geometry Optimizations
• Single Point Energy
• Ab Initio Molecular Dynamics
• Machine-Learning Force Fields
• Normal Modes and IR Spectrum
• Implicit Solvation
• Gibbs Free Energies
• External Electric Fields
• Density of States
• Band Structure
• Bader Charges
• Core Level (Shifts)

In the second part, all scripts and programs included into the repository are described. The method as well as the handling for each of them is outlined and short examples are given were appropriately.

• build_adsorbate.py (place and align adsorbates on substrate structures)

• mlff_select (fast selection of ML-FF local reference configurations from one or several ML_AB files)