[Pw_forum] Periodic Boundary Condition in PW

[Rajesh]

Dear Stefano

Thank you for your advice.

On Sat, Jul 22, 2017 at 2:41 PM, Ubaid Mohd <onlymubaid at gmail.com> wrote:

> 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
>>>
>>>
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>>
>>
>>
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