The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles. Read more

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The VASP Wiki is the user manual for VASP. Also, check out the documentation of py4vasp. Meet the VASP Community in the VASP Forum! Here, you can ask questions to other users and get technical support from the VASP Team.

VASP looks in the current directory for four main input files, i.e., POSCAR, INCAR, KPOINTS and POTCAR. The general format of each input file is explained in details in the linked articles that lead to the VASP Wiki, but below we will discuss the particular choices for this example.

VASPml is a C++ library accompanying VASP 6.5.0 and above, providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside VASP. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its …

In VASP, you can control the degrees of freedom in different ways: First, use ISIF to determine whether the position of the ions, the shape of the cell, and the volume of the cell change.

Why is vasp_gam used here? Since only the Γ-point is used, the calculation can be more efficient using the gamma-only version of VASP as the wavefunction is real rather than complex. You have successfully generated all of the necessary data. Now let us produce a contour plot using it!

Further resources Also check out the machine-learned force fields on the VASP Wiki for a detailed documentation of the machine-learned force fields implemented in VASP.

py4vasp.calculation.dos ¶ The density of states (DOS) describes the number of states per energy. The DOS quantifies the distribution of electronic states within an energy range in a material. It provides information about the number of electronic states at each energy level and offers insights into the material’s electronic structure. On-site projections near the atoms (projected DOS) …

In the next calculation, we additionally consider ionic displacements and changes to the cell volume and cell shape. This gives access to all the static response properties defined in Equation (2) - (4). Start from the WAVECAR of the first DFT calcultion and …