[Pw_forum] about perovskite and AuCu3

[Eric Germaneau]

Hey Azadeh,

Take a look to this <www.crystallography.net> database.
You'll see that there are many form of Perovskite.
Hope it can help.

                             Eric.

On 02/23/2011 08:37 AM, azadeh aezami wrote:
> hi
> i'm azadeh.please chek below web site.
>
> http://cst-www.nrl.navy.mil/lattice/
>
>
>
>
>
> On Wed, Feb 23, 2011 at 3:58 PM, Duy Le <ttduyle at gmail.com 
> <mailto:ttduyle at gmail.com>> wrote:
>
>     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
>     <mailto:kangbugy at lycos.co.kr> <kangbugy at lycos.co.kr
>     <mailto: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.
>
>
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-- 
/Be the change you wish to see in the world
/ — Mahatma Gandhi —

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of ChineseAcademy of Sciences
Yuquan Road 19A
Beijing 100049
China

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