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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 (HF) approximation, solving the Roothaan equations.

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 OUTCAR; extract the relevant energies for molecules and atoms; restart a DFT calculation from the previous Kohn-Sham (KS) orbitals

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 HSE functionals.

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 software library, more specifically the TRIQS/solid_dmft software.

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-Waals (vdW) interactions to DFT because they are not included …

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 described with the standard LDA and GGA functionals. Several variants of …

On this page, we describe how to compute the work function using outputs from a DFT calculation performed using VASP. We detail best practices, required INCAR tags, and possible pitfalls. Mind: The work function is a property of a surface, not a bulk property.

Hohenberg-Kohn-Sham DFT takes us a long way: Nice for atoms and molecules, but in a realistic piece of solid state material N= O(1023)!

On this page, we describe technical issues with computing the energies of charged systems with periodic density functional theory (DFT) calculations. We first introduce the problem of divergence of the electrostatic energy in DFT calculations and illustrate how this divergence is removed for charge neutral computations.