Versionshistorie BAND: 2018 - 2013

Im Folgenden sehen Sie einen Überblick über die neuen Schlüsselfunktionen der jeweiligen Version.

BAND 2018

Neu in BAND 2018

In BAND, effective masses can now be calculated for any k-point. Through AMS, many useful properties are now available in BAND.

Highlights in BAND 2018

  • Elastic tensor + moduli (bulk, shear, Young's); geometry optimization under pressure
  • Linear Transit and PES scans: multiple degrees of freedom, any periodicity
  • Molecular Dynamics

Quantum ESPRESSO has been updated to version 6.3, including preliminary support for CPMD. The binaries include phonons and electronic-phonon coupling (EPW), to be run from the command line.

Complete list of new functionalities in the BAND 2018 release

  • 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

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 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)

{prism lang="bash"} #!/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 {/prism}

BAND-2018 shell script

{prism lang="bash"} #!/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 {/prism}

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:

BAND-2017 key BAND-2018 key / comments
Accuracy Option removed (use NumericalQuality instead)
AIMCriticalPoints Added 'Enabled' sub-key to AIMCriticalPoints
ATensor Added 'Enabled' sub-key to ATensor
AtomProps Feature moved to AMS
Atoms 'Atoms' is now part of AMS
BasisDefaults Basis
BZStruct BandStructure
Charge 'Charge' is now part of AMS
Constraints Constraints is now part of AMS
coordinates This is now part of AMS
Define None (option removed)
EffectiveMass Added 'Enabled' sub-key and removed UniqueKPoints to EffectiveMass
EFG Added 'Enabled' sub-key to EFG
ESR Added 'Enabled' sub-key to ESR
FractionalCoords This is now part of AMS
GeoOpt GeometryOptimization (now part of AMS)
GridBasedAIM Added 'Enabled' sub-key to GridBasedAIM
KSpace Several sub-keys of the KSpace block changed
Lattice Lattice is now part of AMS
NMR Added 'Enabled' sub-key to NMR
OldResponse Added 'Enabled' sub-key to OldResponse
PhononConfig NumericalPhonons (now part of AMS)
Relativistic Relativity
RunType Task (now part of AMS)
Symmetry UseSymmetry and SubSymmetry
Units See units in the input file