VASP is the leading density functional code to accurately compute structural, energetical, electronic, and magnetic properties for a wide range of materials including solids and molecules. VASP is highly efficient for structural optimizations and ab-initio molecular dynamics (MD). It covers all elements of the periodic table of practical interest. With its projector-augmented-wave (PAW) potentials, VASP combines the accuracy of all-electron methods with the elegance and computational efficiency of plane-wave approaches.

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Features

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Please note: To use »^GoVASP you have to have a valid VASP license which permits the use of PAW's. If  you do not have such a license, then, please, purchase one from here.

Features

• All-electron projector-augmented-wave (PAW) potentials covering all atoms of the periodic table of practical interest
• Generalized gradient approximation (GGA) and local density approximation (LDA)
• Spin-polarized and spin restricted
• Semi-relativistic and full spin-orbit relativistic
• Non-collinear magnetism
• LDA (GGA)+U for correlated systems
• Applicable to bulk systems, surfaces, interfaces, and molecules (in supercell geometry)
• Total energies, forces, and the full stress tensor
• Concurrent relaxation of lattice parameters and atomic positions
• Ab initio molecular dynamics
• Generation of Monkhorst-Pack special k-points
• Integration in k-space with smearing or tetrahedron method (with Blöchl correction)
• Band structure (spin restricted and spin polarized)
• Site, spin and partial-wave projected densities of states
• Atom-projected charges decomposed into s, p,d and f-components
• Total and atom-projected magnetic moments
• Ultra-soft pseudopotentials for comparison with other calculations