[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

[Ngoc Linh Nguyen]

It's also ok with the  cell-parameters of only either cubic or hexagonal.

So I prefer using supercell then putting ibrav=0
 
Linh


Duy Le wrote:
> How about ibrav=0?
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Mar 10, 2010 at 4:59 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>   
>> mohnish pandey wrote:
>>     
>>>                    I want to get the results for surface
>>> reconstructions computationally, but the problem is as we have specify
>>> the "ibrav" i.e symmetry of the system the relax calculation only
>>> optimizes the structure within the given symmetry.
>>>       
>> Not exactly, the relax calculation plays a role to find out an optimal
>> configuration from an initial configuration.
>> If you want to consider the surface reconstruction of given material,
>> you should build a supercell in that the defect or adatom can be existed.
>>
>> And how to form a supercell. Let see the previous archives of PW_forum
>>
>> Good luck
>>
>> Linh
>>
>>
>>
>>
>> --
>> -----------------------------------------------------
>>  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
>> -----------------------------------------------------
>> "The physics is theoretical but the fun is real"
>>
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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
-----------------------------------------------------
"The physics is theoretical but the fun is real"