[Pw_forum] about perovskite and AuCu3
Duy Le
ttduyle at gmail.com
Wed Feb 23 13:28:16 CET 2011
It should be cubic perovskite. So
Primitive vectors are:
a 0 0
0 a 0
0 0 a
and coordinates of atoms are:
0. 0. 0. (Au)
0.5 0.5 0. (Cu)
0.0 0.5 0.5 (Cu)
0.5 0.0 0.5 (Cu)
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Feb 23, 2011 at 5:35 AM, kangbugy at lycos.co.kr
<kangbugy at lycos.co.kr>wrote:
> Hi.
> I study QE as graduate student in Korea.
> But I have many problems.
> One of them is about AuCu3 structure.
> This basic structure is perovskite, but there is not a atom at body center.
>
> i.e., it is fcc structure.
> Because I thought fcc structure, I used that 'ibrav = 2'.
> Also,
> atomic position is
> Au 0.00 0.00 0.00
> Cu 0.50 0.50 0.00
> But scf.out's result appeared that 'atomic position #1 and #2 are overlap'.
> I don't understand that.
>
> Another question is scf data of perovskite.
> What can I input the data about perovskite?
>
> &SYSTEM
> ibrav = 1,
> A = 3.717 ,
> B = 3.717 ,
> C = 3.717 ,
> cosAB = 90 ,
> cosAC = 90 ,
> cosBC = 90 ,
> nat = 5,
> ntyp = 3,
> ecutwfc = 30,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Mg 24.305 Mg.pz-n-vbc.UPF
> C 16.01 C.pz-rrkjus.UPF
> Ni 58.71 Ni.pz-nd-rrkjus.UPF
>
> ATOMIC_POSITIONS
> Mg 0.00 0.00 0.00
> C 0.50 0.50 0.50
> Ni 0.00 0.50 0.50
> Ni 0.50 0.50 0.00
> Ni 0.50 0.00 0.50
>
> K_POINTS automatic
> 10 10 10 0 0 0
>
> Help me please.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110223/daa6df9b/attachment.html>
More information about the users
mailing list