[Pw_forum] about perovskite and AuCu3

[azadeh aezami]

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> 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 <
> 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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>>
>
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