[Pw_forum] Periodic Boundary Condition in PW

[Ubaid Mohd]

I was also looking for the same question.
Thanks

On 22-Jul-2017 2:33 PM, "stefano de gironcoli" <degironc at sissa.it> wrote:

> from the input description that you can find at
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
> i would say bc1 is probably what you want.
> stefano
>
> esm_bc     CHARACTER
> Default:     'pbc'
> See:     assume_isolated
>     If assume_isolated = 'esm', determines the boundary
>     conditions used for either side of the slab.
>
>     Currently available choices:
>     'pbc' :
>          (default): regular periodic calculation (no ESM).
>     'bc1' :
>          Vacuum-slab-vacuum (open boundary conditions).
>
>     'bc2' :
>         Metal-slab-metal (dual electrode configuration).
>         See also esm_efield.
>     'bc3' :
>         Vacuum-slab-metal
>
>
> On 22/07/2017 10:51, Rajesh wrote:
>
> Dear Stefano,
>
> Thank you for clarification. What boundary conditions are good for 2D
> materials? pbd or bc1?
>
> Thank you.
>
> Rajesh
>
> On Sat, Jul 22, 2017 at 2:16 PM, stefano de gironcoli <degironc at sissa.it>
> wrote:
>
>> Dear  Rajesh,
>>
>> quantum espresso is a periodic code. PBC are the default.
>> you'll find options to remove (or account for) interaction with periodic
>> replicas.
>>
>> stefano
>>
>>
>>
>> On 22/07/2017 10:34, Rajesh wrote:
>>
>> Dear users
>>
>> How can I employ periodic boundary conditions in quamtum espresso?
>> I dont find any option in pwgui for pbc.
>>
>> Thank you.
>>
>> Rajesh
>>
>>
>> _______________________________________________
>> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170722/f4ae534b/attachment.html>