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Saturday, August 18, 2018
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  • Bugfix: patch #2 for vasp.5.4.1.05Feb15

    Dear All,

    This patch (patch.03082016) for vasp.5.4.1.05Feb16 addresses several bugs that were found and fixed:

    1. For noncollinear calculations LOPTICS=.TRUE. didn't work correctly with Blöchl-smearing (ISMEAR<=-4).
    2. The Zeroth-Order-Regular-Approximation (ZORA) that accounts for the relativistic mass correction in the Spin-Orbit-Coupling operator was not implemented correctly. N.B.: Unfortunately this bugfix affects the total energy. Effects are expected to be negligible except for heavy elements.

    This patch can be downloaded from the download portal or our wiki.

    Gunzip and apply this patch inside the vasp.5.4.1 root directory:

    patch -p0 < patch.5.4.1.03082016

    Our apologies for the inconvenience,

    The VASP team.

  • Bugfix: patch #2 for vasp.5.4.1

    Dear All,

    A bugs was found in the way vasp.5.4.1.24Jun15 analyses the symmetry of collinear magnetic structures.

    A patch (patch.5.4.1.27082015) that fixes this problem can be downloaded from the download portal or our wiki.

    Gunzip and apply this patch inside the vasp.5.4.1 root directory:

    patch -p1 < patch.5.4.1.27082015

    Sorry for the inconvenience,

    The VASP team.