The strategy I am using is to set NELM to some small value so that VASP has the time to finish each subcalculation within the time frame allowed by the batch system. Schematically, the logical sequence would be something like this:
Code: Select all
cat >INCAR<<eof
General options for geometry etc.
Hybrid functional options
ISTART = 1 ! Restart from previous calculation
NSW = 0 ! Don't update ionic positions
NELM = 3 ! Write WF after 3 iterations
eof
for i in 1 2 3 4...
do
# Each of these is allocated by the queueing system
srun vasp
# This allows to monitor convergence
cp OSZICAR OSZICAR_step_${i}
done
<span class='smallblacktext'>[ Edited ]</span>