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ADF/BAND

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General Description

ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). ADF and BAND can be applied to all elements in the periodic table, to molecules in the gas phase, in solvents, and on (metal) surfaces.

Basic Usage

ADF environment can be set with the following module command:

module load adf

ADF-GUI can be opened as:

adfjobs &

A small job can be run within GUI or from the command line as:

sh InputName.run

However, we strongly recommend to use batch script to run jobs on compute nodes. There one can submit jobs on multiple nodes as:

#!/bin/csh
#$ -M Your_NetID@nd.edu
#$ -m abe
#$ -pe mpi-12 12

module load adf/2010.02
 
cd $SGE_O_WORKDIR
 
adf -n $NSLOTS < InputName.input
Or, sh InputName.run (if "adf" command is aready inside input file)

License Information

  • Currently Prof. Schneider research group purchased 128 maximum tasks for ADF and 16 tasks for BAND license.
  • ADF GUI license is available on the dftfe, crcfe01, and crcfe02 front-end machines
  • BAND GUI license is only available on the dftfe.crc.nd.edu front-end machine.

Further Information

  • ADF User's Manual [1]
  • ADF Examples [2]