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VASPLAB

version 1.1 (61.3 KB) by

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

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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

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);

A short tutorial would be very wellcome!

Todd Karin

Todd Karin (view profile)

Updates

1.1

* 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
MATLAB 7.12 (R2011a)

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