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[abinit-forum] question about lesson 'elastic' in tutorial


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  • From: <tomblister@hotmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] question about lesson 'elastic' in tutorial
  • Date: Sun, 9 Nov 2008 12:45:26 +0100 (CET)

Dear all,

At the beginning of lesson 'elastic' in tutorial, a hypothetical geometry
of wurzite AlAs is proposed. I don't quite understand how to guess the atom
coordinates in this situation. The tutorial says to retain the tetrahedral
coordination of the atoms of the actual zincblende structure of AlAs, but in
the original PUC, there are only 2 atoms, while in the test file 'telast_1',
there are 4 atoms with xred:
1/3 2/3 0.0
2/3 1/3 0.5
1/3 2/3 0.375
2/3 1/3 0.875

how do people get this?

sincerely,
tom
11/9/2008


  • [abinit-forum] question about lesson 'elastic' in tutorial, tomblister, 11/09/2008

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