work function calculation
Posted: Tue Feb 19, 2008 7:52 am
Dear all
I used "vtotav" to calculate the work function of a slab. But I met with a question
" Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)".
z axis of my slab points to the vaccum. Should I use "1-2" to continue? I tested different vaccum distance and found the figure differred significantly. Is it better to use a large vaccum space?
I used "vtotav" to calculate the work function of a slab. But I met with a question
" Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)".
z axis of my slab points to the vaccum. Should I use "1-2" to continue? I tested different vaccum distance and found the figure differred significantly. Is it better to use a large vaccum space?