Home - Trebonius91/utils4VASP GitHub Wiki

Welcome to the utils4VASP 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, 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

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)

• build_alloy.py (build POSCAR files for metal alloys: bulk, surface or droplet)

• manage_mlff_md.py (check and correct MD of surface slabs with potentially unstable ML-FFs)

• manage_neb.py (prepare, restart, check and evaluate nudged elastic band (NEB) calculations)

• modify_poscar.py (modify a POSCAR file, shift, multiply, insert, conversion etc.)

• analyze_slab (analysis of MD simulations of surface slabs: element densities, diffusion coefficients etc.)

• cut_unitcell (cut an arbitrary shaped surface unit cell from a given surface slab)

• eval_bader (evaluation of Bader charge calculations, automatically calculate actual partial charges)

• eval_stm (generation of STM pictures (constant height and constant current) from PARCHG files)

• manage_cls (preparation and evaluation of core level shift calculations for many atoms at once)

• modify_xdatcar (Modification of VASP trajectory files: shifts, modifications, pick frames etc.)

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

• partial_dos (Evaluation of density of states calculations, plot DOS of certain atoms or orbitals)

• split_freq (prepare and evaluate VASP frequency calculations, split the calculation in parts for large systems)

• vasp2trainset (Generate machine-learned potential training set files from different VASP calculation types)

• mlp_quality (Evaluate the quality of an optimized machine-learned potential against VASP training/verification set)