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Friday, March 24, 2017

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.

NEW RELEASE: VASP with GPU support

A new release of VASP, version 5.4.1.05Feb16, is available for download now (for all holders of a valid "VASP.5.2" license)!

This release includes a port of VASP for GPU accelerated hardware!

Read more: NEW RELEASE: VASP with GPU support

Bugfix: patch #1 for vasp.5.4.1.05Feb15

Dear All,

This patch (patch.14032016) for vasp.5.4.1.05Feb16 improves the mapping between MPI-ranks and GPUs on multi-node/multi-GPU systems (concerns performance of the GPU accelerated version of VASP only, and is not a bugfix).

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.5.4.1.14032016

Cheers,

The VASP team.

NEW RELEASE: PAW datasets v.54!

After long and careful consideration we have decided to release a new set of POTCAR files (version 54) covering the periodic table.

You will find the new potentials on the download-portal.

Cheers, The VASP team.

Read more: NEW RELEASE: PAW datasets v.54!

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