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
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Jiaye Li
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work function calculation
Last edited by Jiaye Li on Tue Feb 19, 2008 7:52 am, edited 1 time in total.
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admin
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work function calculation
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
2) please use 3, z is the direction pointing along the surface normal
Last edited by admin on Wed Feb 20, 2008 7:58 am, edited 1 time in total.
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Jiaye Li
- Jr. Member
- Posts: 67
- Joined: Mon Jul 31, 2006 1:24 pm
work function calculation
Thank you.
Last edited by Jiaye Li on Sat Feb 23, 2008 9:46 am, edited 1 time in total.