計算化学 ソフトウェア

https://www.vasp.at/index.php/news/44-administrative/118-new-release-vasp-5-4-4

NEW RELEASE: VASP.5.4.4
A new release of VASP, version 5.4.4.18Apr17, is available for download now (for all holders of a valid “VASP.5.2” license)!

List of changes:
We will not attempt to explicitly list changes, there are simply too many.

Changes include:

Bugfixes and stability enhancements.
Additional functionality: most notably perhaps, this version of VASP includes the SCAN metaGGA functional (and SCAN+rVV10).
Performance improvements for the GPU port.
Changes to enable compilation with the PGI compiler (tested with version >= 16.10).

Bugfix: patch #1 for vasp.5.4.4.18Apr17

This patch (patch.5.4.4.16052018) for vasp.5.4.4.18Apr17-6-g9f103f2a35 addresses several bugs that were found and fixed:

Fixes a bug in the stress term when using the SCAN functional in certain pathological cases.
Fixes a bug in the Thomas-Fermi potential.
Fixes a bug that affected the optB88 for some atoms and molecules.
Fixes some issues with the BSE at finite q.
and adds support for:

The CX13 vdW-DFT functional.
This patch can be downloaded from the download portal or our wiki.

Gunzip and apply this patch inside the vasp.5.4.4 root directory:

patch -p0 < patch.5.4.4.16052018 Our apologies for the inconvenience, The VASP team.