VASPLAB
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)
Updates
| 1.1.0.0 | * Several bugfixes.
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MATLAB Release Compatibility
Platform Compatibility
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Acknowledgements
Inspired by: Hermite cubic interpolating polynomial with specified derivatives
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liwen zhang (view profile)
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 (view profile)
A short tutorial would be very wellcome!
Todd Karin (view profile)