A new version of VASP is available now! Have a look at the list of new features and improvements that are available to you. Get started by downloading VASP 6.5.0 from the VASP Portal .

explain a density-functional-theory (DFT) calculation on the level of pseudocode; create input files to run a DFT calculation for an isolated atom; recognize the basic structure of the stdout and …

DFT-D4 is an external package maintained by the Grimme group that can be linked to VASP. Read the documentation for more information about this package. DFT-D4 adds van-der …

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock …

DFT+DMFT calculations are not within VASP, but VASP allows to interface external DMFT codes. Here, we will guide through the steps to perform a DFT+DMFT calculation using the TRIQS …

The DFT-D3 method has been implemented in VASP by Jonas Moellmann based on the dftd3 program written by Stefan Grimme, Stephan Ehrlich and Helge Krieg. If you make use of the …

DFT+U is a method that was proposed to improve the description of systems with strongly correlated or electrons, like antiferromagnetic NiO for instance, that are usually inaccurately …

The DFT-D2 method is activated by setting IVDW=1 or 10 (or the obsolete LVDW=.TRUE. Optionally, the damping function and the vdW parameters can be controlled using the …

VASP offers a powerful module for performing time-dependent density-functional theory (TDDFT) or time-dependent Hartree-Fock (TDHF) calculations by solving the Casida equation .

The VASP manual chapter on hybrid functionals and Hartree-Fock. LHFCALC Switch on Hybrid and Hartree-Fock type calculations. HFSCREEN Specifies the range separating parameter in …