VASPLAB

MATLAB functions for processing data from the Vienna Ab initio Simulation Package (VASP) and performing other common tasks related to the atomistic modeling of solid-state systems.

Installation

To install VASPLAB, place the VASPLAB folder somewhere on your hard drive (such as in your MATLAB folder). Then, from MATLAB, open File->Set Path, and add the VASPLAB folder to your path.

Usage

Below is a summary of VASPLAB functions. For more details, see documentation in source code (or use the help command, e.g. help import_poscar).

atomic_radius(Z)

Get atomic radius of element.

chemsym2number(symbol)

Get the atomic number for a chemical symbol.

export_df3(filename,chg)

Export volumetric data as a DF3 file.

export_poscar(filename,geometry)

Export a geometry struct as a VASP POSCAR file.

fit_murnaghan_eos(V,E)

Fit to the Murnaghan equation of state.

hyperdistance(geometry1,geometry2)

Calculate hyperdistance between two geometry structures.

import_chgcar(filename)

Import a VASP CHGCAR file.

import_doscar(filename)

Import a VASP DOSCAR file.

import_eigenval(filename)

Import a VASP EIGENVAL file.

import_locpot(filename)

Import a VASP LOCPOT file.

import_oszicar(filename)

Import energies from a VASP OSZICAR file.

import_outcar(filename,param)

Import data from a VASP OUTCAR file.

import_poscar(filename)

Import a VASP POSCAR/CONTCAR file.

interpolate_poscar(filename1,filename2,N)

Interpolate a chain of images between two POSCAR files.

jmol_color(Z)

Get color assigned to an element.

kpath_length(k,A,mode)

Find the distance along a path in k-space.

murnaghan_eos(V,x)

Evaluate the Murnaghan equation of state.

neb_energies(directory)

Extract energies and hyperdistance from NEB calculation.

neb_spline(directory,N)

Fit energies and forces of a NEB calculation using a spline.

num_images()

Determine number of images used in a NEB calculation.

number2chemsym(Z)

Get the chemical symbol for an atomic number.

permute_coords(geometry1,geometry2)

Permute ions in a geometry to match another geometry.

plot_neb_spline(directory)

Plot the energy along a NEB path.

reciprocal_lattice(A)

Find the reciprocal lattice.

strain_tensor_to_order_params(E)

Convert a strain tensor to order parameters.

strain2deformation(E)

Construct a deformation tensor from a strain tensor.

supercell(geometry1,array)

Create a supercell by replicating a geometry.

vasp_xml(filename,param)

Import data from a vasprun.xml file.