[Pw_forum] Use of "tefield" and "edir"
Aloysius Soon Sze Lok
a.soon at auckland.ac.nz
Thu Jun 24 00:52:12 CEST 2004
I'm interested in using the PWscf package to perform some periodic slab
calculations, investigating surface geometry and energetics. I understand
that one will have to use the keywords "tefield", "edir" and possibly some
others to do dipole correction for single-sided adsorption studies.
I'm asking for help in this area: What is the general use of these keywords
and what are some of the implications to the calculations.
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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