Download VASP 6.5.1 Vienna Ab initio Simulation 2025
VASP 6.5.1 Vienna Ab initio Simulation Package (VASP) 2025 with Pseudopotentials is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP 6.5.1 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.
Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
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. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
Some key features of VASP software
Functionals
- LDA, GGAs, metaGGAs
- Hartree-Fock, Hartree-Fock/DFT hybrids
Structure relaxation
- Relaxation using conjugate gradient, Quasi-Newton or damped molecular dynamics
- Nudged elastic band methods (transition states search)
- Climbing dimer method (transition state search)
Molecular dynamics
- Born-Oppenheimer molecular dynamics
- Interface pinning
- Slow-growth approach
- On-the-fly machine learning force fields
Magnetism
- Collinear and non-collinear
- Spin-orbit coupling
- Constrained magnetic moments approach
Green’s function methods
- GW quasiparticles
- ACFDT total energies in the RPA
Many-body perturbation theory
- 2nd-order Møller-Plesset perturbation theory
First derivatives
- Forces and stress tensor for DFT, Hartree-Fock, and hybrid functionals
Linear response to ionic displacements
- Phonons
- Elastic constants (including ionic contributions)
- Internal strain tensors
Linear response to electric fields
- Static dielectric properties
- Born effective charge tensors
- Piezoelectric tensors (including ionic contributions)
Optical properties
- Frequency dependent dielectric tensors in the independent particle approximation
- Frequency dependent tensors in the RPA and TD-DFT
- Cassida’s equation for TD-DFT and TD-Hartree-Fock
Berry phases
- Macroscopic polarization
- Finite electric fields
Package Contain:
- VASP 6.5.1 Linux
- VASP 6.4.2 Linux
- VASP 6.3.0 Linux
- VASP 6.1.0 Linux
- VASP 5.4.4 Linux
- VASP 4.4.3 Windows
- VASP View
- VASP POT
- Pseudopotentials VASP
VASP software details
- Supported operating systems: Windows and Linux
- Crack: Full Cracked (unlimited PC)
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