In-person VASP workshop: Introduction to advanced techniques. Interested in personal tutoring by VASP developers? Registration for our in-person workshop in Rennes, France! Attend this workshop (June 30 - July 04, 2025) to get a wide-ranging introduction and master the latest features concerning electron-phonon coupling, magnetism, and more ...

The recommended order is to work from top to bottom in the navigation on the left-hand side. As a beginner, start with Atoms and molecules - Part 1: Introduction to VASP. It covers the basics of density-functional theory and ionic relaxation. To learn more about the theory, follow the VASP Channel on YouTube or attend a workshop. We look ...

In this category, we collect theory pages from all the different areas VASP offers functionalities. These can also be reached from the corresponding category. For instance, the article on the Blocked-Davidson algorithm is also linked from the electronic minimization page. …

Analyze VASP output. The output files written by VASP depends on the kind of calculation you are running. py4vasp is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats.

In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.

1.3.1 stdout¶. After you run VASP, the following stdout will be printed to the terminal:. running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on 1 cores, 2 groups vasp.6.3.0 16May21 (build Oct 09 2021 15:55:16) complex POSCAR found : 1 types and 1 ions Reading from existing POTCAR scaLAPACK will be used Reading from existing POTCAR …

This builds the standard, gamma-only, noncollinear or all versions of VASP. The executables are vasp_std, vasp_gam, and vasp_ncl, respectively, which are located at /path/to/vasp.X.X.X/bin/. Step 4: Test Run the test suite with make test to confirm the build was successful.

NEW RELEASE: VASP.6.4.0. A new release of VASP is available for download now! This release differs from VASP.6.3.2 by the following changes/additions (amongst others): DFT and hybrid functionals: IVDW_NL: A new tag to choose the version of the nonlocal vdW-DF functional. Spin-polarized formulation for nonlocal vdW functionals.

This allows users to combine VASP-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in VASP directly. Warning: As of VASP 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without ...

Holds the source of the VASP library (used to be vasp.X.lib), and a low-level makefile. root/src/parser Holds the source of the LOCPROJ parser (as of versions >= 5.4.4), and a low-level makefile. root/src/CUDA Holds the source of the cuda-code that will be executed on the GPU by the CUDA-C GPU port of VASP. root/arch