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VASPLAB

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VASPLAB

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23 May 2012 (Updated )

Functions for integrating data from the Vienna Ab initio Simulation Package (VASP) into MATLAB.

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Description

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.

Acknowledgements

Hermite Cubic Interpolating Polynomial With Specified Derivatives inspired this file.

Required Products MATLAB
MATLAB release MATLAB 7.12 (R2011a)
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Comments and Ratings (2)
07 Jul 2014 Boian Alexandrov

A short tutorial would be very wellcome!

06 Nov 2013 Todd Karin  
Updates
10 Dec 2012

* Several bugfixes.
* Added function for calculating length along a path in k-space.
* Added functions for fitting to the Murnaghan equation of state.

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