[CPMD-list] "SURFACE" keyword

[Aloysius Soon Sze Lok]

Dear all,
According to the manual, the "SURFACE" keyword is used to specify periodic 
boundary conditions in the x- and y-direction. 
When I used this keyword, the centre of mass seems to have shifted.
Has anyone used this keyword? Is it essential for surface simulations?

Cheers!




-- 
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