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Chronological Thread 
  • From: kamel kassa <kassalidz@yahoo.fr>
  • To: forum@abinit.org
  • Subject: supercell
  • Date: Wed, 2 Mar 2005 10:16:01 +0100 (CET)

Dear abinit users,
I want to calculate physical properties of ternary
alloys AB1-xCx in the zinc-blende phase using
supercell. My question is how to construct the input
files ( Definition of the unit cell):
Here my input file (or Common Data Definition of the
unit cell)for A B0.25 C0.75
acell 3*7.373
rprim 1.000 0.000 0.00
0.000 1.000 0.00
0.000 0.000 1.00

ntypat 3
znucl Z1 Z2 Z3
natom 8
typat 1 1 1 1 3 2 2 2

xred 0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.25 0.25 0.25
0.25 0.75 0.75
0.75 0.25 0.75
0.75 0.75 0.25

Sincerly
Kamel K.

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