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- From: lbo@ustc.edu
- To: forum@abinit.org
- Subject: how to define a super cell ?
- Date: Sat, 14 Jan 2006 07:09:43 +0100
Dear All,
I would like to calculate a super cell system of PbFCl.
In a Unit Cell, there are two PbFCl moleculars.I can define the unit cell as
acell 4.106 4.106 7.230 angstrom
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3
znucl 9 17 82
spgroup 129
natom 6
natrd 3
typat 1 2 3
xred
0.0 0.0 0.0
0.5 0.0 0.35
0.0 0.5 0.2
Now, I want to define a super cell with 2x2x2 unit cell,
there are 16 PbFCl moleculars (48 atoms).I have no idea how to deal with it,
do I need input 48 atom positions? And in super cell case, how to set spgroup?
Thank you in advance!
Bo Liu
- how to define a super cell ?, lbo, 01/14/2006
- Re: [abinit-forum] how to define a super cell ?, Anglade Pierre-Matthieu, 01/14/2006
- Re: [abinit-forum] how to define a super cell ?, Dipankar Saha, 01/15/2006
- Re: [abinit-forum] how to define a super cell ?, Anglade Pierre-Matthieu, 01/14/2006
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