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DFTB+ Release 1.2.2

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Prerequisites

In order to compile the code, you'll need the following programs/libraries on your system:

  • Fortran 95 compliant compiler
  • C-preprocessor cpp
  • awk
  • GNU make (version >= 3.79.1)
  • LAPACK/BLAS libraries (or compatible)

In order to execute the tests and compare them against precalculated results (autotest) you additionally need:

Compilation

See the README file in the source for compilation instructions.

This release had been successfully compiled and tested by the developers (using the tests in the autotest system) on the following architectures:

Machine

System

Compiler

BLAS/LAPACK

x86_64

Linux

Intel Fortran(em64t) 11.1

MKL 10.2.6

x86_64

Linux

Intel Fotran (em64t) 12.1

MKL 10.3.6

x86_64

Linux

GNU Fortran 4.4.3

ATLAS 3.6.0

x86_64

Linux

G95 0.92

Netlib BLAS/LAPACK 

Changes

Changes since release 1.2.1:

Various bugfixs in output files:

Total charges in the xyz-output file were incorrect in spin polarized calculations. Forces and output charges in results.tag were inconsistent with those in detailed.out

Dual spin-orbit coupling in non-scc calculations

Dual spin-orbit was not working correctly in non-scc calculations.

Changes since release 1.2:

Bug fix in modes:

Modes was not working correctly, when only a subset of all atoms was used in the calculation.

Major changes since release 1.1:

Bug fixes

Bug fix in the calculation of the dispersion energy:

The dispersion energy for periodic systems was not calculated properly. This had been corrected.

Bug fix in repulsive stress contribution of small cells:

The stress resulting from the repulsive interaction was not calculated properly in small cells. This had been corrected.

New features

 Lattice vector optimisation had been improved:

Lattice vectors of supercells can be now optimized for calculations using Lennard-Jones-type (UFF) dispersion.

Nose-Hoover thermostat chains implemented:

Additional to the current thermostats (Andersen, Berendsen) Nose-Hoover chain can also be used to thermalize during MD.

Off-site third order DFTB:

The off-site version of the 3rd order DFTB had been implemented.

Spin-orbit coupling:

New model (dual-ls) for spin-orbit coupling has been implemented, this enables orbital and total angular momentum.

External electric field:

An external electric field can be now applied for molecular, 1D and 2D periodic systems.

Partial density of states:

In addition to the density of states (DOS), the partial density of states (PDOS) can now be extracted from calculations.

Documentation

The former howtos had been revisited, extended and collected in DFTB+ recipes.