ABINIT

ABINIT ABINIT is a DFT code which calculates the total energy, charge density and electronic structure for molecules and periodic solids, using pseudopotentials and a planewave basis. In addition to many other features, it provides the time dependant DFT, or many-body puturbation theory (GW approximation) to compute the excited states.

• Running on Franklin
• Running on Jacquard
• Documentation and Help

Running on Franklin

There are two ways of running abinit on franklin, submitting a batch job, or running interactively in an interactive batch session.
1) Sample batch script to run abinit on franklin:

#PBS -N myjob 
#PBS -q debug
#PBS -l mppwidth=8
#PBS -l walltime=00:30:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load abinit 

aprun -n 16 abinip < test.files >& test.log 

% qsub  test_abinit.pbs 

% qsub  -I -V -q interactive -l mppwidth=8 

%  cd  $PBS_O_WORKDIR  
%  module load  abinit  
%  module load  acml  
%  aprun  -n 16 abinip < test.files >& test.log  

Running on Jacquard

#PBS -S /usr/bin/tcsh
#PBS -l nodes=2:ppn=2,walltime=0:30:00
#PBS -N vasptest
#PBS -j oe 
#PBS -q debug
#PBS -V

module load abinit 
module load acml
cd $PBS_O_WORKDIR 

mpirun -np 4 $pathToAbinit/abinip < test.files >& test.log 

Where the $pathToAbinit, eg., is /usr/common/usg/abinit/5.4/bin for the current defult version abint/5.4.

Documentation and Help

• ABINIT Online Manual