File Exchange

image thumbnail

VASPLAB

version 1.1.0.0 (61.3 KB) by Max Radin

Max Radin (view profile)
Functions for integrating data from the Vienna Ab initio Simulation Package (VASP) into MATLAB.
5.0
3 Ratings

15 Downloads

Updated 10 Dec 2012

View License

VASPLAB provides functions that allow data from the Vienna Ab initio Simulation Package (VASP) to be integrated into MATLAB.

- Import CHGCAR, DOSCAR, EIGENVAL, LOCPOT, OSZICAR, OUTCAR, POSCAR/CONTCAR, and vasprun.xml files.

- Export POSCAR/CONTCAR and DF3 files.

- Some tools for setting up and post-processing calculations. Includes routines to fit NEB energies using forces, and to interpolate a chain of images between POSCAR files.

Comments and Ratings (4)

liwen zhang

liwen zhang (view profile)

Natalya Sheremetyeva

Natalya Sheremetyeva (view profile)

Very useful package, thank you!

There is a typo in the function fit_murnaghan_eos which leads to an error message.
It should be
banana = @(x)sum((murnaghan_eos(V,x)-E).^2);
indtead of
banana = @(x)sum((murnaghan_eose(V,x)-E).^2);

Boian Alexandrov

Boian Alexandrov (view profile)

A short tutorial would be very wellcome!

Todd Karin

Todd Karin (view profile)

Updates

1.1.0.0

* Several bugfixes.
* Added function for calculating length along a path in k-space.
* Added functions for fitting to the Murnaghan equation of state.
MATLAB Release Compatibility
Created with R2011a
Compatible with any release
Platform Compatibility
Windows macOS Linux

vasplab/