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VASP 5.2.2: Release note

We are happy to announce the release of the new version of the Vienna ab-initio simulation package VASP - VASP.5.2. The new release contains many additional features which enhance the functionality of the program package - we emphasize in particular the ability to perform calculations using exact non-local exchange or hybrid functionals and of many-body perturbation (GW) calculations. A list of all new features, including references to the pertinent publications is given below.

New features in VASP5.2

$ \bullet$ Less memory demanding on massively parallel machines
   (support by the IBM Blue Gene team is gratefully acknowledged)

$ \bullet$ New gradient corrected functionals
    - AM05 [49,50,51]
    - PBEsol [52]
    - new functionals can be applied using standard PBE POTCAR files
    (improved one-center treatment)
$ \bullet$ Finite differences with respect to changes in the
    - ionic positions
    - lattice vectors
    This allows the automated determination of second derivatives yielding
    - inter-atomic force constants and phonons (requires a supercell approach)
    - elastic constants
    Symmetry is automatically considered and lowered during the calculations.

$ \bullet$ Linear response with respect to changes in the
    - ionic positions
    - electrostatic fields[108]
    This allows the calculation of second derivatives yielding
    - inter-atomic force constants and phonons (requires a supercell approach)
    - Born effective charge tensor
    - static dielectric tensor (electronic and ionic contribution)
    - internal strain tensors
    - piezoelectric tensors (electronic and ionic contribution)
    Linear response is only available for local and semi-local functionals.

$ \bullet$ Exact non-local exchange and hybrid functionals
    - Hartree-Fock method
    - hybrid functionals, specifically PBE0 and HSE06 [92,99,100]
    - screened exchange
    - Experimental: simple model GW-COHSEX (applies empirically screened exchange kernels)
    - Experimental: hybrid functional B3LYP
$ \bullet$ Frequency dependent dielectric tensor by summation over eigenstates
    - in the independent particle approximation
    - in the random phase approximation (RPA) via GW routines
    - available for local, semi-local, hybrid functionals, screened exchange and Hartree-Fock
$ \bullet$ Fully frequency dependent GW at the speed of the plasmon pole model [111,112]
    - single shot G$ _0$W$ _0$
    - iteration of eigenvalues in G and W until selfconsistency is reached[114]
    - Experimental: self-consistent GW by iterating the eigenstates in G (and optionally W)
    - Experimental: total energies from GW using the RPA approximation to the correlation energy[119]
    - vertex corrections (local field effects) in G and W in the LDA (available only non-spin polarized)[114]
    - Experimental: many-body vertex corrections in W (available only non-spin polarized)
$ \bullet$ Experimental:
    - TD-HF and TD-hybrid functionals by solving the Cassida equation (non-spin polarized only, Tamm-Dancoff approximation)[106]
    - Bethe-Salpeter on top of GW
     (non-spinpolarized only using Tamm-Dancoff approximation)
For all features marked "Experimental", no support is presently available. These features are supplied "as is", they are expected to be stable, but they have not been widely applied and tested. Eventually these features might become fully supported.

IMPORTANT: The present version of the code has been tested only using the Intel Fortran compiler (ifc.10.X, ifc.11.X). Support for other compilers is presently not available.

IMPORTANT: Certain features implemented in the new version of VASP (exact exchange, hybrid functionals, and GW calculations) are computationally very demanding. We advise all VASP users interested in using these functionalities to consult the publications listed above.

Users interested in an upgrade of their licenses or a new VASP.5.2 license should contact
Doris.Vogtenhuber@univie.ac.at
Dr. Doris Vogtenhuber
Computational Materials Science
Universität Wien
Sensengasse 8/12
A-1090 WIEN, AUSTRIA


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Next: VASP 5.2: Manual updates Up: New features added Previous: VASP 4.6   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at