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VASPLAB

version 1.1.0.0 (61.3 KB) by Max Radin
Functions for integrating data from the Vienna Ab initio Simulation Package (VASP) into MATLAB.
4.8
9 Ratings

12 Downloads

Updated 10 Dec 2012

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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.

Cite As

Max Radin (2021). VASPLAB (https://www.mathworks.com/matlabcentral/fileexchange/36836-vasplab), MATLAB Central File Exchange. Retrieved .

Comments and Ratings (10)

Ding Pei

very helpful!

phchang

Eric Welch

Could someone please provide the way to plot the pdos after using import_doscar?? I use [e, td, ef, pd]=import_doscar('DOSCAR') to load the DOSCAR file from a VASP calculation, and then my pd matrix is 2000x9x12 ...I am not sure how to plot that to show each partial density of state. Thanks in advance for anyone's help.

qilin guo

Al Rise

farnaz kaboudvand

liwen zhang

Natalya Sheremetyeva

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

A short tutorial would be very wellcome!

Todd Karin

MATLAB Release Compatibility
Created with R2011a
Compatible with any release
Platform Compatibility
Windows macOS Linux
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