DFTB+ Release 17.1 (deprecated)

Note: This version of DFTB+ has been DEPRECATED as a newer version is available now. There will be no bug fixes or any kind of support provided for this version.

Please use the current stable version instead!

Download

sourceSource code of the software with regression tests
executables
(x86_64/Linux)

Precompiled executables for x86_64 (64 bit) architecture with Linux operating system.
Use the OMP_NUM_THREADS environment variable to contol the number of threads used by the binaries.

Note: the executables were compiled with GNU Fortran and linked against OpenBLAS. You may obtain considerably faster and better scaling binaries by building those yourself using a commercial compiler (e.g. Intel Fortran) and vendor optimised LAPACK/BLAS libraries (e.g. Intel MKL).

exectutables (Windows)

Due to lack of resources, we do not support Windows. However, you may find DFTB+ binaries for Windows created by external volunteers (see e.g. the djmol platform).

Disclaimer: Those binaries were not created by the DFTB+ developer team, and we neither warranty their proper functionality nor can give any support in case those binaries do not work as intented.

Compilation

See the INSTALL.rst file in the source for compilation instructions.

This release had been successfully compiled and tested by the developers on the following architectures:

MachineSystemFortran CompilerExternal libraries
x86_64LinuxIntel Fortran/C 17.0MKL 2017, ARPACK96
x86_64LinuxGNU Fortran/C 7.1OpenBLAS 0.2.19, ARPACK96
x86_64LinuxGNU Fortran/C 4.9ATLAS 3.10.1, ARPACK96
x86_64LinuxNAG Fortran 6.1, GNU C 7.1ATLAS 3.10.1, ARPACK96
x86_64LinuxPGI Fortran 17.4

ATLAS 3.10.1, ARPACK96

Note: GNU Fortran version 4.8 and below are known to fail to compile this release (due to insufficient implementation of the Fortran 2003 standard).

Changes since release 1.3.1

Added

  • Add dptools toolkit.

Changed

  • Convert to LGPL 3 license.
  • Restructure source tree.
  • Streamline autotest suite and build system.

Fixed

  • Skip irrelevant tests that give false positives for particular compilation modes.
  • Make geometry writing in gen and xyz files consistent.