[ase-users] GPAW -increase memory usage

[s032082 at student.dtu.dk]

Hi

>From what I can tell, this calculation will require
between 3 and 4 GB of memory, depending on whether
you use new or old LFC. For a chemisorption calculation
a vacuum of 14 Aangstroem on both sides is a bit over
the top IMO (the cell is 33 Ang high, slab+O just 7).
Try vacuum=6 or vacuum=8 (sufficient even for TDDFT)
and re-center along the z-axis after add_adsorbate by:
slab.center(axis=2)

Remember that GPAW has a nice dry-run feature which
will generate the initial text output and estimates
for memory requirements. Just append --dry-run on
the command-line when running your script.

Regards
Christian Glinsvad, s032082