[Pw_forum] Periodic Boundary Condition in PW

[stefano de gironcoli]

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 <mailto: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
>>
>>
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