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Monday, August 19, 2019

Bugfix: patch #2 for vasp.

Dear All,

This patch (patch.03082016) for vasp. 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.

Our apologies for the inconvenience,

The VASP team.