Neu in DFTB 2018 Elastic tensor and related properties (e.g. Bulk modulus) (via AMS) Linear transit and PES scan (via AMS) Geometry optimization under pressure (via AMS) AMS: a new driver program In the 2018 release of the ADF Modeling Suite a new driver program called AMS is introduced. It is recommended to first read the General section of the AMS Manual. If you use DFTB exclusively via the Graphical User Interface (GUI), this change should not create any issues. If, on the other hand, you create input files by hand (or you use DFTB via PLAMS), then you should be aware that shell scripts for DFTB-2017 and previous versions are not compatible with DFTB-2018 and have to be adjusted to the new setup. The example below shows how a shell script for DFTB-2017 is converted to DFTB-2018. DFTB-2017 shell script (obsolete) #!/bin/sh # This is a shell script for DFTB-2017 which will not work for DFTB-2018 $ADFBIN/dftb << EOF Task RunType GO End System Atoms H 0.0 0.0 0.0 H 0.9 0.0 0.0 End End DFTB ResourcesDir Dresden End Geometry iterations 100 End EOF DFTB-2018 shell script #!/bin/sh # This is a shell script for DFTB-2018 # The executable '$ADFBIN/dftb' is no longer present. # You should use '$ADFBIN/ams' instead. $ADFBIN/ams << EOF # Input options for the AMS driver: System Atoms H 0.0 0.0 0.0 H 0.9 0.0 0.0 End End Task GeometryOptimization GeometryOptimization MaxIterations 100 End # The input options for DFTB, which are described in this manual, # should be specified in the 'Engine DFTB' block: Engine DFTB ResourcesDir Dresden EndEngine EOF