[Pw_forum] Applying dipole correction to slab calculations
Aloysius Soon Sze Lok
a.soon at auckland.ac.nz
Thu Jul 8 08:12:54 CEST 2004
I'm working on adsorption studies on metal oxides and would like to use PWSCF
to run calculations on these surfaces.
I have gone through the manual and the pw_docs and found a few input
variables, like 'tefield', 'emax' and others, were referred to applying an
efield to supercell.
However, I cannot understand how this is used for dipole-correction in slab
calculations. Are we to specify the experimental dipole value to correspond
to the efield strength but this doesn't seem to be the point as the dipole
will change as the calculation runs. And by specifying the artificial efield
strength, will we over/under-correct the dipole in the cell?
Please pardon my questions as I'm not sure how to implement this in my
calculations. Much guidance and direction will be deeply appreciated.
Many thanks in advance.
Aloysius Soon SL
Structural & Computational Chemistry
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon at auckland.ac.nz
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