[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

Dear all,
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
Postgraduate Student
Structural & Computational Chemistry
Chemistry Department
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon at auckland.ac.nz

More information about the users mailing list