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Welcome to the utils4VASP wiki!

A: Overview of VASP Calculation Types

A short overview and tutorial of important VASP calculation types, for which utils4VASP is helpful, is given in the following pages. 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, including fixes for frequent problems or bugs.

• 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)
• Simulation of STM Pictures
• Charge Density Difference Plots
• Two-Dimensional Charge Densities
• Electrostatic Potential
• Nudged Elastic Band
• TS Optimization
• Steered Molecular Dynamics

B: Included Scripts and Programs

The scripts are programs included into utils4VASP are described in the following. The method as well as the handling for each of them is outlined and short examples are given were appropriately.

Setup

• gen_incar.py: Generate INCAR file templates for several job types
• analyze_poscar.py: Analyze POSCAR, generate KPOINTS and POTCAR
• build_alloy.py: Build regular alloy structures of various shapes
• modify_poscar.py: Modify POSCAR: multiply, transform, shift, insert etc.
• cut_unitcell: Generate surface slab unit cells of arbitrary shape
• build_adsorb.py: Place adsorbates on surface, set translation, rotation
• split_freq: Divide frequency calculations for large molecules

Evaluation

• modify_xdatcar: Modify trajectory files: multiply, shift, pick etc.
• analyze_bulk: Analyze bulk MD trajectories for RDFs, diffusion etc.
• analyze_slab: Analyze slab MD trajectories for RDFs, density etc.
• check_geoopt.py: Monitor geometry optimizations with selective dynamics
• manage_cls: Prepare, evaluate core level energy calculations
• eval_bader: Evaluate and visualize Bader charge calculations
• eval_stm: Generate STM images with different settings
• partial_dos: Plot atom and orbital resolved density of states
• manage_neb.py: Setup, monitor and restart NEB calculations

ML-FF

• mlff_select: Heuristic selection of local reference configurations
• manage_mlff_md.py: Visualize results of VASP ML-FF on the fly learnings
• vasp2trainset: Generate ML-FF training sets from VASP calculations
• mlp_quality: Determine quality of MLPs for VASP validation set