[DFTB-Plus-User] Patch release DFTB+ 20.2.1

Bálint Aradi aradi at uni-bremen.de
Tue Dec 8 18:33:40 CET 2020


Dear DFTB+ community,

We have made a hot-fix release of DFTB+ (Release 20.2.1) with fixes
for 3 minor issues found in the last release:

- Lattice derivatives were not printed in detailed.out (zeros appeared
  instead of the correct numbers). Internal calculations and
  results.tag were unaffected by this bug.

- An external library used uninitialised variables, which potentially
  could lead to incorrect behaviour or crashes (although such
  behaviour has not been observed so far).

- The default Intel Fortran compiler flags (due to a compiler bug)
  resulted in binaries with steadily increasing memory usage during
  long runs.

The fixed stable version (20.2.1) can be downloaded from

http://www.dftbplus.org/download/dftb-stable/

as well as being available from conda-forge soon.


Additionally, you may be interested to know that we have uploaded our
electronic parametrisation tools to GitHub:

https://github.com/dftbplus/skprogs

Please note that these are currently highly undocumented and the user
interface is far less robust than DFTB+. We will try to improve on
these shortcomings step by step as human resources become available
(as with the main DFTB+ project, help is very welcome).

We would like to thank you for all your feedback and contributions and
hope that you find the more robust DFTB+ 20.2.1 and the
parametrisation tool chain helpful for your scientific work. We are
looking forward to further comments, suggestions and contributions.


The DFTB+ developers

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