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how to define a super cell ?


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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



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