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MedeA-VASP
The Vienna Ab Initio Simulation Package (VASP)
[1] is the leading first-principles method for computing
materials properties based on electronic structure. Some application
areas are
VASP is one of the key
building blocks of the MedeA platform. MedeA-VASP includes a
comprehensive
graphical interface to set up, run and analyze VASP calculations.
In addition, MedeA provides
tools for automating more complex computational tasks like automated
convergence runs and spreadsheet-based combinatorial screening.
In combination with
MedeA modules like
MT and PHONON
MedeA provides fully automated procedures to compute elastic
coefficients, phonon spectra and thermodynamic functions.
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The MedeA-VASP GUI: Simple setup of standard VASP jobs,
comprehensive defaults, context sensitive help and file preview |
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MedeA-VASP yield a important number of materials properties, either
directly or in combination with the MedeA modules PHONON and MT:
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Electronic band structure and density of states
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Magnetic properties
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Optimized geometries and bond lengths
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Total energy (electronic)
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Electronic charge density, wave functions and
potentials |
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Partial charges and magnetic moments
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Interatomic forces
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Stress tensor |
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Transition state search
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Electronic contribution to the heat of formation: For any
given compund, MedeA compares the computed VASP energy
with its internal database of computed VASP reference energies of
all elements in their standard state. This way, for any compound
a value for the heat of formation is produced.
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Convergence tests (Automated
Convergence): Define a threshold for convergence of total energy,
stress tensor and/or structural parameters and let VASP run with
increasingly refined parameters until convergence is reached (includes
monitoring and graphical output) |
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Defect/Vacancy formation energies (MedeA Point
Defect Analysis): Automatic comparison with energies of reference
structures |
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Elastic constants (MT):
Least-square
analysis of stress tensors for multiple cell strains: For
any given input-symmetry MT runs the adequate number of cell
deformations using VASP and predicts elastic coefficients and
bulk moduli |
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Vibrational spectra (MedeA-Phonon):
Construction and analysis of force constant matrix through atomic
displacement calculations using VASP
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Electronic analysis: Automatically schedules multiple VASP tasks
to calculate a path or three dimensional energy mesh in k-space for band
structures and Fermi surfaces |
For more technical details MedeA-VASP and VASP 4.6
check out our VASP features page.
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Application Examples
References
[1] V A S P, short for "Vienna
Ab initio Simulation Package". The program has been developed in the group of Prof. Jürgen Hafner, who is heading the Institute for Materials Physics at the University of Vienna, Austria. The key authors of VASP, are Georg Kresse and Jürgen Furthmüller:
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G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996); Comp. Mat. Sci. 6, 1 (1996)
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G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999)
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