VASPLAB

MATLAB functions for processing data from the Vienna Ab initio Simulation Package (VASP).

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.