To run wien2k on max 8 cpus:
qsub wien
In your .bashrc add:
export WIENROOT=/apps/wien2k_08_3
export PATH=/apps/wien2k_08_3/:/apps/bin/:$PATH
your wien script should contain:
# -pe orte 8
export WIENROOT=/apps/wien2k_08_2
export PATH=$WIENROOT:$PATH
export SCRATCH=/scratch/$1
Line below contains number of cpus…
# -pe orte 8
Newer version of WIEN2K
/apps/WIEN2K_09 or /apps/WIEN2K_09.02 OR /apps/WIEN2K_10
So modify your paths accordingly