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work function calculation

Posted: Tue Feb 19, 2008 7:52 am
by Jiaye Li
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?

work function calculation

Posted: Wed Feb 20, 2008 7:58 am
by admin
1) of course the vacuum space has to be converged (the potential should reach a constant level in the vacuum region. The absolute value of this level is only given to within a constant offset.
2) please use 3, z is the direction pointing along the surface normal

work function calculation

Posted: Sat Feb 23, 2008 9:46 am
by Jiaye Li
Thank you.