Siesta

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.

Installed version

Version3.2p5 et 4.0 parallel version with MPI
Custom Transiesta installed

How to?

SGE script example:

siesta.sge
#!/bin/bash
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -N TestSiesta
 
#$ -q parallel.q
 
#$ -pe mpi 16
 
#$-l h_vmem=4.0G
 
 
 
## on charge siesta/4.0 ou siesta/3.2p5
 
module load siesta/4.0 
 
 
## For transtiesta just replace siesta by transiesta
 
mpirun -n $NSLOTS siesta <INPUT.fdf > OUTPUT

Links