[Pw_forum] translation of lattice planes

[Stefano de Gironcoli]

dear vicky singh,
  I'm afraid that you need to explain better what you want.
  if you translate the atoms the cell does not change... the internal 
configuration obviously does...
  stefano

vicky singh wrote:
> Hi Linh
> thanks a lot for your suggestion. but u didn't get my problem. I think i was
> too brief. actually i have made a supercell with 1x1x6 for Ni  100 plane i.e
> 12 layers as
> CELL_PARAMETERS {cubic}
> 6.66    0       0
> 0       6.66    0
> 0       0       39.96
>
> ATOMIC_POSITIONS {crystal}
> Ni      0.000   0.000   0.000
> Ni      0.5     0.5     0.0
> Ni      0.5     0.0     0.0833
> Ni      0.0     0.5     0.0833
> Ni      0.000   0.000   0.1667
> Ni      0.5     0.5     0.1667
> Ni      0.5     0.0     0.2500
> Ni      0.0     0.5     0.2500
> ....
> out of the 12 layers i want to rigidly translate 6 layers in any x or y
> direction. when i change the coordinates of atoms in x or y the supercell
> gets deformed. how to do that.
>
> vicky
>
>
> On Sat, Feb 13, 2010 at 3:48 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>
>   
>>> hi
>>>
>>> I am studying nickel. can anybody help me how to translate few planes in
>>>       
>> a
>>     
>>> supercell
>>>       
>> In order to estimate the positions of atoms on the planes in the
>> supercell, you should clarify:
>>    - which kind of structure that you want to consider, i.e. (111) or
>> (100) or (110) surfaces.
>>    - size of supercell, such as: 2x2x2, or 2x2x4. The height of vacuum
>> space.
>>    - Then, you handle the positions of the atoms associate with the sizes
>> of the supercell.
>>
>> I would like to send to you an example to make clear about forming a
>> supercell.
>>
>>     
>>> and how i can constrain few atomic plane in my code. when i am
>>> changing the x, y, z coordinate to move a bit the complete structure
>>> itself is changing.
>>>       
>> In order to constrain the atoms on the planes, in the card
>> ATOMIC_POSITION, you put as:
>> Ni    X(1)  Y(1) Z(1)   0 0 0
>> it means that the positions of that atom will be fixed while relaxing of
>> models is happening.
>>
>>
>> Linh
>>     
>>> vicky
>>>
>>> research student
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>>>       
>> -----------------------------------------------------
>>  Nguyen Ngoc Linh, PhD Student
>>  c/o:   SISSA & CNR-INFM Democritos,
>>        via Beirut 2-4, 34014 Trieste (Italy)
>>  email: nnlinh at sissa.it
>>  phone: +39 04 03787 319
>>  skype: ngoclinh84phys
>> -----------------------------------------------------
>>
>>
>>
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>
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