Thank you very much for your help, Samuel.
Sorry that it took me too long to response.
Search found 4 matches
- Tue Nov 26, 2013 2:53 pm
- Forum: Ground state
- Topic: Atom position in a Si slab, Calculation of a surface
- Replies: 5
- Views: 5167
- Fri Nov 22, 2013 9:44 am
- Forum: Ground state
- Topic: Atom position in a Si slab, Calculation of a surface
- Replies: 5
- Views: 5167
Re: Atom position in a Si slab, Calculation of a surface
Dear Samuel, Thank you so much for your input and your answer! It really helps to grab the idea more clearly! I guess this becomes a bit more tricky if we change a direction on (111)? Just curious. And ones again, What is the formula that allows for devision of total energy from ABINIT output to obt...
- Thu Nov 21, 2013 10:56 am
- Forum: Ground state
- Topic: Atom position in a Si slab, Calculation of a surface
- Replies: 5
- Views: 5167
Re: Atom position in a Si slab, Calculation of a surface
Well, it seems I have to reformulate a question: The solved problem for Al (Tutorial 4) is as following. If we want to consider bulk Al we build unit cell with one atom in it: xred 0.0 0.0 0.0 This is crystal clear. But if we consider a surface (1 0 0) with two layers of atoms and vacuum above them ...
- Tue Nov 19, 2013 11:44 am
- Forum: Ground state
- Topic: Atom position in a Si slab, Calculation of a surface
- Replies: 5
- Views: 5167
Atom position in a Si slab, Calculation of a surface
I'm trying to perform a calculation of Si surface energy and I got the following questions: 1.How to I build a unit cell with a couple of layers of Si and vacuum (including dependence on crystallographic directions 100 or 111)? In tutorial 4 there is a solved problem for Al in 100 direction, but how...