
VASP - Vienna Ab initio Simulation Package
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 VASP Manual - VASP Wiki
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. …
Tutorials - VASP Wiki
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 ...
Part 1: Introduction to VASP - VASP Wiki
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 …
Learn - VASP Wiki
Videos. Interested in the underlying theory? Check out the lectures on our YouTube channel
VASPml library - VASP Wiki
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 ...
Smearing technique - VASP Wiki
In VASP, it is a good idea to always set a smearing method in the INCAR file because the default choice may lead to incorrect results for some materials. We recommend to default to Gaussian smearing with a relatively small smearing and to set the Fermi energy to …
Setting up an electronic minimization - VASP Wiki
Step 6 (optional): Select the appropriate version of the VASP executable. I.e. vasp_gam if you only want to use the Gamma point for reciprocal space integration, vasp_ncl for noncollinear magnetic calculations, or vasp_std for anything else. Then Run a dry-run calculation to validate settings and uncover possible errors. Open a terminal, go to ...
Part 1: Basic transition states - VASP Wiki
Calculate the reaction pathway using nudged elastic band with 4 images for the self-diffusion of a Si atom to a vacancy site in a 15-atom Si primitive supercell.
Part 1: Error analysis and hyperparameter optimization of ... - VASP …
Usually VASP has reasonable default choices for these parameters because they were optimized on a selected set of bulk materials and on a molecular data base. Depending on the intended amount of production calculations for your force field, it might be worth considering the parameters of the table above.