Resources

The software PHONON by K. Parlinski uses the Hellmann-Feynman forces from VASP, in order to calculate phonon dispersion relations, phonon density of states, mode symmetries, thermodynamic functions, neutron coherent and incoherent scattering, x-rays scattering, nuclear inelastic scattering, infrared absorption, and Raman scattering. PHONON can be used for crystals, crystals with defects, surfaces in slab models. One may build phase diagrams in the quasiharmonic approximation. It has scripts to/from VASP.

The program PHON calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal. PHON has an interface to VASP.

The scph code implements the socalled Self Consistent Ab Initio Lattice Dynamical (SCAILD) method developed at the department of physics, Uppsala University by Petros Souvatzis. The scph program can be easily interfaced with any ab initio code of your liking. Currently, the scph-code is most easily interfaced with the VASP code.

phonopy is an open source phonon analyzer licensed under the LGPL. In principle any code that can calculate forces on atoms can be used with phonopy, but it has a built in interface to VASP.

The Henkelman group at the University of Texas at Austin maintains a suite of codes to do a variety of things: Bader analysis, molecular dynamics, kinetic Monte-Carlo, and more. Some of their stuff has to be compiled into the VASP code

WANNIER90 is tool for constructing maximally localized Wannier functions out of Bloch wave functions. As of version 5.2.12, VASP contains a full interface to WANNIER90.

VASPsol provides support for performing solvation calculations in VASP using an implicit solvation model that describes the effect of electrostatic screening by a polar solvent and the mobile ions in solution, interface formation, and dispersion interaction between the solute and solvent. It provides a computationally efficient means to calculate the effects of solvation on large periodic systems such as metal and semiconductor surfaces and is interoperable with VASP’s standard ultrasoft pseudopotential and projector-augmented wave potential libraries.

The Alloy Theoretic Automated Toolkit (ATAT) by the van de Walle group is a software package to perform thermodynamics calculations in ordered and disordered multicomponent alloys, including vibrational and configurational free energy contributions. It implements the cluster expansion and the Special Quasirandom Structures formalisms, lattice Monte Carlo simulations, lattice dynamics calculations and provides numerous conversion utilities. It is freely distributed and interfaces with VASP.