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Full 32/64 bit support for serial/parallel under
Windows/Linux
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Comprehensible graphical user interface
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Knowledge base of default settings and context-help
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Graphical job control and task automation for
more complex runs
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Graphical analysis of band structures, density of states,
trajectories and 3-dimensional charge density/potential
plots (from MedeA 2.3.4 onwards)
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Structure optimization, Ab Initio molecular dynamics
(MD) and damped structure minimizations
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Integrated standard VASP libraries of PAW potentials for all chemical elements of practical interest
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Support for the older US potentials
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Highly precise database of VASP reference energies
for all elements in their standard state
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Automated prediction of heat of formation for
compounds
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Integration as compute engine for
MT and Phonon
modules to predict elastic coefficients and thermodynamic functions
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All-electron projector-augmented-wave
(PAW) potentials covering all atoms of the periodic table of practical
interest
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Generalized gradient
approximation (GGA) and local density
approximation (LDA)
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Spin-polarized and
spin restricted
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Semi-relativistic
and full spin-orbit relativistic
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Non-collinear magnetism
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LDA (GGA)+U for correlated
systems
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Applicable to bulk
systems, surfaces, interfaces, and molecules (in supercell geometry)
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Total energies, forces,
and the full stress tensor
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Concurrent relaxation
of lattice parameters and atomic positions
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Ab initio molecular
dynamics
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Generation of Monkhorst-Pack
special k-points
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Integration in k-space
with smearing or tetrahedron method (with Blöchl correction)
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Band structure (spin
restricted and spin polarized)
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Site, spin and partial-wave
projected densities of states (DOS)
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Atom-projected charges
decomposed into s, p,d and f-components
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Total and atom-projected magnetic moments
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Ultra-soft pseudopotentials for comparison with other calculations
