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- 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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- supercell, kamel kassa, 03/02/2005
- Re: [abinit-forum] supercell, Xavier Gonze, 03/04/2005
- Re: [abinit-forum] supercell, Bohdan Andriyevsky, 03/06/2005
- {Filename?} DDB version number, Bohdan Andriyevsky, 03/06/2005
- Re: [abinit-forum] supercell, Xavier Gonze, 03/04/2005
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