What’s new in Band 2018¶

New features¶

• Elastic tensor and related properties (e.g. Bulk modulus) (via AMS)
• Molecular dynamics (via AMS)
• Linear transit and PES scan (via AMS)
• Geometry optimization under pressure (via AMS)
• It’s now possible to specify units in the input file
• Effective mass for arbitrary k-points
• Multi-Secant method for SCF convergence

AMS: a new driver program¶

If you use BAND 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 BAND via PLAMS), then you should be aware that shell scripts for BAND-2017 and previous versions are not compatible with BAND-2018 and have to be adjusted to the new setup.

The example below shows how a shell script for BAND-2017 is converted to BAND-2018.

BAND-2017 shell script (obsolete):

#!/bin/sh

# This is a shell script for BAND-2017 which will not work for BAND-2018

$ADFBIN/band <<eor

   Units
     Length Angstrom
   End

   Atoms
      H 0.0 0.0 0.0
      H 0.9 0.0 0.0
   End

   GeoOpt
      Converge grad=1e-4
   End

   BasisDefaults
      BasisType DZP
   End

   XC
      GGA PBE
   End
eor

BAND-2018 shell script:

#!/bin/sh

# This is a shell script for BAND-2018

# The executable '$ADFBIN/band' is no longer present.
# You should use '$ADFBIN/ams' instead.

$ADFBIN/ams <<eor
   # 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
      Convergence gradients=1e-4
   End

   # The input options for Band, which are described in this manual,
   # should be specified in the 'Engine Band' block:

   Engine Band
      Basis
         Type DZP
      End

      XC
         GGA PBE
      End
   EndEngine
eor

Renaming / restructuring of input keys¶

The input syntax of several option has changed from the 2017 to the 2018 version of BAND. This is an incomplete list of key/blocks for which the input syntax has changed: