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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. …

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 ...

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 …

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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 ...

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 …

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 ...

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.

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.