ABINIT 6.0.4
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are also provided.
Licensing Terms and Conditions
The users of the code have no formal obligation with respect to the ABINIT group (within the limits of the GNU General Public License). However, it is common practice in the scientific literature to acknowledge the efforts of people who have made the research possible.
Setup
You should use the module command to load the proper environment as follows:
module load abinit
You can either type this command every time you intend to use ABINIT within a new session, or you can automatically load it by including it in your .profile or .login script.
How to Run ABINIT on the CRAY XT5
Job script using PBS:
#!/bin/bash
#PBS -l mppwidth=128
#PBS -l walltime=00:30:00
#PBS -e test128.sterr
#PBS -o test128.stout
#PBS -V
#
# WORKING directory
export WRK=$PBS_O_WORKDIR
cd $WRK
#
# set the SCRATCH directory to a unique name
export SCR=$SCRATCH/${PBS_JOBNAME}.${PBS_JOBID}
mkdir -p $SCR
# copy all needed file into $SCR, e.g.:
/bin/cp -f test.files test.in $SCR/.
export NO_STOP_MESSAGE=" "
cd $SCR
aprun -n 128 abinit < test.files > test.log